Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_wB97XD_opt_n-octanol.com Output=isavuconazole_2113413_wB97XD_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-27704.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= 27706. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 31-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, so lvent=n-octanol) ---------------------------------------------------------------------- 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=25,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 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=25,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.64844 5.27565 7.26757 F -1.12825 8.03447 3.88231 F 3.87381 9.70913 3.9165 O 3.11365 5.65071 4.84822 H 3.31835 5.41658 3.91801 N 5.30958 7.41393 0.94252 N 4.44893 5.99874 2.47175 N 4.99195 7.08002 3.08212 N 2.039 7.51339 8.4637 N -0.44759 9.38124 15.41821 C 4.66329 6.25166 1.1926 C 5.49295 7.90882 2.15158 C 4.94067 7.19868 4.52822 C 3.53186 6.95064 5.03638 C 2.42138 8.03862 4.92148 C 1.0577 7.56622 4.56662 C 0.10426 8.44528 4.20718 C 0.34477 9.8665 4.40636 C 1.63098 10.24806 4.3452 C 2.6583 9.40886 4.42677 C 3.0621 7.57352 6.28736 C 2.28594 6.89628 7.346 C 1.0054 5.48924 8.84396 C 1.31299 6.72934 9.33066 C 0.93625 7.27998 10.64676 C 0.3899 6.47171 11.65035 C 0.03063 7.00738 12.87678 C 0.21924 8.37175 13.12206 C 0.77152 9.18722 12.12903 C 1.1259 8.64221 10.90467 C -0.14962 8.93082 14.39237 H 4.34064 5.57051 0.41825 H 5.96575 8.84849 2.39681 H 0.83546 6.50806 4.6175 H -0.46862 10.48537 4.78072 H 3.69001 8.35522 6.70442 H 0.43454 4.70223 9.31578 H 0.25238 5.40819 11.48286 H -0.39073 6.37427 13.65027 H 0.91889 10.24458 12.32169 H 1.55529 9.26755 10.13039 H 5.30629 8.1869 4.79783 H 5.59085 6.43799 4.97119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7433 estimate D2E/DX2 ! ! R2 R(1,23) 1.7158 estimate D2E/DX2 ! ! R3 R(2,17) 1.3392 estimate D2E/DX2 ! ! R4 R(3,20) 1.352 estimate D2E/DX2 ! ! R5 R(4,5) 0.9808 estimate D2E/DX2 ! ! R6 R(4,14) 1.3785 estimate D2E/DX2 ! ! R7 R(6,11) 1.3532 estimate D2E/DX2 ! ! R8 R(6,12) 1.3192 estimate D2E/DX2 ! ! R9 R(7,8) 1.3552 estimate D2E/DX2 ! ! R10 R(7,11) 1.3214 estimate D2E/DX2 ! ! R11 R(8,12) 1.3431 estimate D2E/DX2 ! ! R12 R(8,13) 1.4519 estimate D2E/DX2 ! ! R13 R(9,22) 1.3004 estimate D2E/DX2 ! ! R14 R(9,24) 1.376 estimate D2E/DX2 ! ! R15 R(10,31) 1.1593 estimate D2E/DX2 ! ! R16 R(11,32) 1.0806 estimate D2E/DX2 ! ! R17 R(12,33) 1.0801 estimate D2E/DX2 ! ! R18 R(13,14) 1.5181 estimate D2E/DX2 ! ! R19 R(13,42) 1.0876 estimate D2E/DX2 ! ! R20 R(13,43) 1.0944 estimate D2E/DX2 ! ! R21 R(14,15) 1.5589 estimate D2E/DX2 ! ! R22 R(14,21) 1.4743 estimate D2E/DX2 ! ! R23 R(15,16) 1.4862 estimate D2E/DX2 ! ! R24 R(15,20) 1.476 estimate D2E/DX2 ! ! R25 R(15,21) 1.5788 estimate D2E/DX2 ! ! R26 R(16,17) 1.3457 estimate D2E/DX2 ! ! R27 R(16,34) 1.0824 estimate D2E/DX2 ! ! R28 R(17,18) 1.4551 estimate D2E/DX2 ! ! R29 R(18,19) 1.343 estimate D2E/DX2 ! ! R30 R(18,35) 1.0885 estimate D2E/DX2 ! ! R31 R(19,20) 1.329 estimate D2E/DX2 ! ! R32 R(21,22) 1.4771 estimate D2E/DX2 ! ! R33 R(21,36) 1.0859 estimate D2E/DX2 ! ! R34 R(23,24) 1.3672 estimate D2E/DX2 ! ! R35 R(23,37) 1.0807 estimate D2E/DX2 ! ! R36 R(24,25) 1.4756 estimate D2E/DX2 ! ! R37 R(25,26) 1.3996 estimate D2E/DX2 ! ! R38 R(25,30) 1.3993 estimate D2E/DX2 ! ! R39 R(26,27) 1.3857 estimate D2E/DX2 ! ! R40 R(26,38) 1.0854 estimate D2E/DX2 ! ! R41 R(27,28) 1.399 estimate D2E/DX2 ! ! R42 R(27,39) 1.0847 estimate D2E/DX2 ! ! R43 R(28,29) 1.3986 estimate D2E/DX2 ! ! R44 R(28,31) 1.4361 estimate D2E/DX2 ! ! R45 R(29,30) 1.3862 estimate D2E/DX2 ! ! R46 R(29,40) 1.0848 estimate D2E/DX2 ! ! R47 R(30,41) 1.0839 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.8537 estimate D2E/DX2 ! ! A2 A(5,4,14) 106.9329 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.6634 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.6078 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.2554 estimate D2E/DX2 ! ! A6 A(7,8,13) 119.9776 estimate D2E/DX2 ! ! A7 A(12,8,13) 130.7557 estimate D2E/DX2 ! ! A8 A(22,9,24) 111.7966 estimate D2E/DX2 ! ! A9 A(6,11,7) 114.883 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.4762 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.6408 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.5878 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.5329 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.8767 estimate D2E/DX2 ! ! A15 A(8,13,14) 110.6611 estimate D2E/DX2 ! ! A16 A(8,13,42) 108.0168 estimate D2E/DX2 ! ! A17 A(8,13,43) 108.9884 estimate D2E/DX2 ! ! A18 A(14,13,42) 112.176 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.5954 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.3597 estimate D2E/DX2 ! ! A21 A(4,14,13) 112.9511 estimate D2E/DX2 ! ! A22 A(4,14,15) 115.5938 estimate D2E/DX2 ! ! A23 A(4,14,21) 114.6818 estimate D2E/DX2 ! ! A24 A(13,14,15) 121.4926 estimate D2E/DX2 ! ! A25 A(13,14,21) 120.7106 estimate D2E/DX2 ! ! A26 A(14,15,16) 116.7058 estimate D2E/DX2 ! ! A27 A(14,15,20) 123.9381 estimate D2E/DX2 ! ! A28 A(16,15,20) 111.2448 estimate D2E/DX2 ! ! A29 A(16,15,21) 119.034 estimate D2E/DX2 ! ! A30 A(20,15,21) 119.89 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.4139 estimate D2E/DX2 ! ! A32 A(15,16,34) 119.2022 estimate D2E/DX2 ! ! A33 A(17,16,34) 120.3753 estimate D2E/DX2 ! ! A34 A(2,17,16) 121.096 estimate D2E/DX2 ! ! A35 A(2,17,18) 119.0087 estimate D2E/DX2 ! ! A36 A(16,17,18) 118.9689 estimate D2E/DX2 ! ! A37 A(17,18,19) 115.4391 estimate D2E/DX2 ! ! A38 A(17,18,35) 118.613 estimate D2E/DX2 ! ! A39 A(19,18,35) 124.7366 estimate D2E/DX2 ! ! A40 A(18,19,20) 123.9249 estimate D2E/DX2 ! ! A41 A(3,20,15) 118.4892 estimate D2E/DX2 ! ! A42 A(3,20,19) 122.1091 estimate D2E/DX2 ! ! A43 A(15,20,19) 118.8626 estimate D2E/DX2 ! ! A44 A(14,21,22) 125.5814 estimate D2E/DX2 ! ! A45 A(14,21,36) 116.4723 estimate D2E/DX2 ! ! A46 A(15,21,22) 122.8117 estimate D2E/DX2 ! ! A47 A(15,21,36) 110.7851 estimate D2E/DX2 ! ! A48 A(22,21,36) 111.0158 estimate D2E/DX2 ! ! A49 A(1,22,9) 114.2296 estimate D2E/DX2 ! ! A50 A(1,22,21) 125.8845 estimate D2E/DX2 ! ! A51 A(9,22,21) 119.8816 estimate D2E/DX2 ! ! A52 A(1,23,24) 110.8324 estimate D2E/DX2 ! ! A53 A(1,23,37) 120.5586 estimate D2E/DX2 ! ! A54 A(24,23,37) 128.6057 estimate D2E/DX2 ! ! A55 A(9,24,23) 114.282 estimate D2E/DX2 ! ! A56 A(9,24,25) 118.9492 estimate D2E/DX2 ! ! A57 A(23,24,25) 126.7657 estimate D2E/DX2 ! ! A58 A(24,25,26) 121.5815 estimate D2E/DX2 ! ! A59 A(24,25,30) 119.5427 estimate D2E/DX2 ! ! A60 A(26,25,30) 118.8758 estimate D2E/DX2 ! ! A61 A(25,26,27) 120.8365 estimate D2E/DX2 ! ! A62 A(25,26,38) 120.3092 estimate D2E/DX2 ! ! A63 A(27,26,38) 118.8498 estimate D2E/DX2 ! ! A64 A(26,27,28) 119.8161 estimate D2E/DX2 ! ! A65 A(26,27,39) 120.4105 estimate D2E/DX2 ! ! A66 A(28,27,39) 119.7724 estimate D2E/DX2 ! ! A67 A(27,28,29) 119.8265 estimate D2E/DX2 ! ! A68 A(27,28,31) 120.0077 estimate D2E/DX2 ! ! A69 A(29,28,31) 120.1654 estimate D2E/DX2 ! ! A70 A(28,29,30) 119.9212 estimate D2E/DX2 ! ! A71 A(28,29,40) 119.7258 estimate D2E/DX2 ! ! A72 A(30,29,40) 120.353 estimate D2E/DX2 ! ! A73 A(25,30,29) 120.7219 estimate D2E/DX2 ! ! A74 A(25,30,41) 118.9237 estimate D2E/DX2 ! ! A75 A(29,30,41) 120.3544 estimate D2E/DX2 ! ! A76 L(10,31,28,39,-1) 179.9515 estimate D2E/DX2 ! ! A77 L(10,31,28,39,-2) 180.0069 estimate D2E/DX2 ! ! D1 D(23,1,22,9) 0.6299 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 179.8757 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.6804 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 178.7175 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -48.3252 estimate D2E/DX2 ! ! D6 D(5,4,14,15) 97.9643 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 168.0665 estimate D2E/DX2 ! ! D8 D(12,6,11,7) -0.4933 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.5444 estimate D2E/DX2 ! ! D10 D(11,6,12,8) 0.4943 estimate D2E/DX2 ! ! D11 D(11,6,12,33) -178.9289 estimate D2E/DX2 ! ! D12 D(11,7,8,12) 0.0442 estimate D2E/DX2 ! ! D13 D(11,7,8,13) 178.9515 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.2849 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.752 estimate D2E/DX2 ! ! D16 D(7,8,12,6) -0.3589 estimate D2E/DX2 ! ! D17 D(7,8,12,33) 179.0891 estimate D2E/DX2 ! ! D18 D(13,8,12,6) -179.1093 estimate D2E/DX2 ! ! D19 D(13,8,12,33) 0.3388 estimate D2E/DX2 ! ! D20 D(7,8,13,14) -49.3726 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -172.5234 estimate D2E/DX2 ! ! D22 D(7,8,13,43) 68.7541 estimate D2E/DX2 ! ! D23 D(12,8,13,14) 129.2655 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 6.1146 estimate D2E/DX2 ! ! D25 D(12,8,13,43) -112.6078 estimate D2E/DX2 ! ! D26 D(24,9,22,1) -0.3923 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -179.6876 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.1548 estimate D2E/DX2 ! ! D29 D(22,9,24,25) -179.5676 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 66.7648 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -77.2907 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -152.0669 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -172.527 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 43.4175 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -31.3587 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -52.2081 estimate D2E/DX2 ! ! D37 D(43,13,14,15) 163.7363 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 88.9601 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -2.5583 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -148.3962 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 140.6191 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -5.2189 estimate D2E/DX2 ! ! D43 D(4,14,21,22) 4.2698 estimate D2E/DX2 ! ! D44 D(4,14,21,36) 152.3598 estimate D2E/DX2 ! ! D45 D(13,14,21,22) -136.2767 estimate D2E/DX2 ! ! D46 D(13,14,21,36) 11.8134 estimate D2E/DX2 ! ! D47 D(14,15,16,17) -167.7249 estimate D2E/DX2 ! ! D48 D(14,15,16,34) 13.3409 estimate D2E/DX2 ! ! D49 D(20,15,16,17) -17.7144 estimate D2E/DX2 ! ! D50 D(20,15,16,34) 163.3514 estimate D2E/DX2 ! ! D51 D(21,15,16,17) 128.1104 estimate D2E/DX2 ! ! D52 D(21,15,16,34) -50.8238 estimate D2E/DX2 ! ! D53 D(14,15,20,3) 6.8871 estimate D2E/DX2 ! ! D54 D(14,15,20,19) 178.6471 estimate D2E/DX2 ! ! D55 D(16,15,20,3) -140.551 estimate D2E/DX2 ! ! D56 D(16,15,20,19) 31.209 estimate D2E/DX2 ! ! D57 D(21,15,20,3) 73.9546 estimate D2E/DX2 ! ! D58 D(21,15,20,19) -114.2854 estimate D2E/DX2 ! ! D59 D(16,15,21,22) -11.6281 estimate D2E/DX2 ! ! D60 D(16,15,21,36) -146.1458 estimate D2E/DX2 ! ! D61 D(20,15,21,22) 131.2239 estimate D2E/DX2 ! ! D62 D(20,15,21,36) -3.2938 estimate D2E/DX2 ! ! D63 D(15,16,17,2) 179.8732 estimate D2E/DX2 ! ! D64 D(15,16,17,18) -11.2509 estimate D2E/DX2 ! ! D65 D(34,16,17,2) -1.2052 estimate D2E/DX2 ! ! D66 D(34,16,17,18) 167.6707 estimate D2E/DX2 ! ! D67 D(2,17,18,19) -161.5663 estimate D2E/DX2 ! ! D68 D(2,17,18,35) 30.4063 estimate D2E/DX2 ! ! D69 D(16,17,18,19) 29.3228 estimate D2E/DX2 ! ! D70 D(16,17,18,35) -138.7045 estimate D2E/DX2 ! ! D71 D(17,18,19,20) -15.9969 estimate D2E/DX2 ! ! D72 D(35,18,19,20) 151.1998 estimate D2E/DX2 ! ! D73 D(18,19,20,3) 156.5165 estimate D2E/DX2 ! ! D74 D(18,19,20,15) -14.9312 estimate D2E/DX2 ! ! D75 D(14,21,22,1) -5.8665 estimate D2E/DX2 ! ! D76 D(14,21,22,9) 173.3403 estimate D2E/DX2 ! ! D77 D(15,21,22,1) 70.1617 estimate D2E/DX2 ! ! D78 D(15,21,22,9) -110.6315 estimate D2E/DX2 ! ! D79 D(36,21,22,1) -155.4103 estimate D2E/DX2 ! ! D80 D(36,21,22,9) 23.7965 estimate D2E/DX2 ! ! D81 D(1,23,24,9) 0.6266 estimate D2E/DX2 ! ! D82 D(1,23,24,25) 179.9852 estimate D2E/DX2 ! ! D83 D(37,23,24,9) -178.71 estimate D2E/DX2 ! ! D84 D(37,23,24,25) 0.6486 estimate D2E/DX2 ! ! D85 D(9,24,25,26) -169.629 estimate D2E/DX2 ! ! D86 D(9,24,25,30) 10.4193 estimate D2E/DX2 ! ! D87 D(23,24,25,26) 11.0391 estimate D2E/DX2 ! ! D88 D(23,24,25,30) -168.9126 estimate D2E/DX2 ! ! D89 D(24,25,26,27) -179.427 estimate D2E/DX2 ! ! D90 D(24,25,26,38) 1.3541 estimate D2E/DX2 ! ! D91 D(30,25,26,27) 0.525 estimate D2E/DX2 ! ! D92 D(30,25,26,38) -178.6939 estimate D2E/DX2 ! ! D93 D(24,25,30,29) 179.5233 estimate D2E/DX2 ! ! D94 D(24,25,30,41) -0.4634 estimate D2E/DX2 ! ! D95 D(26,25,30,29) -0.4297 estimate D2E/DX2 ! ! D96 D(26,25,30,41) 179.5836 estimate D2E/DX2 ! ! D97 D(25,26,27,28) -0.2575 estimate D2E/DX2 ! ! D98 D(25,26,27,39) -179.8995 estimate D2E/DX2 ! ! D99 D(38,26,27,28) 178.9726 estimate D2E/DX2 ! ! D100 D(38,26,27,39) -0.6694 estimate D2E/DX2 ! ! D101 D(26,27,28,29) -0.1118 estimate D2E/DX2 ! ! D102 D(26,27,28,31) -179.8996 estimate D2E/DX2 ! ! D103 D(39,27,28,29) 179.5324 estimate D2E/DX2 ! ! D104 D(39,27,28,31) -0.2553 estimate D2E/DX2 ! ! D105 D(27,28,29,30) 0.2055 estimate D2E/DX2 ! ! D106 D(27,28,29,40) -179.8777 estimate D2E/DX2 ! ! D107 D(31,28,29,30) 179.9929 estimate D2E/DX2 ! ! D108 D(31,28,29,40) -0.0902 estimate D2E/DX2 ! ! D109 D(28,29,30,25) 0.0689 estimate D2E/DX2 ! ! D110 D(28,29,30,41) -179.9446 estimate D2E/DX2 ! ! D111 D(40,29,30,25) -179.8475 estimate D2E/DX2 ! ! D112 D(40,29,30,41) 0.1391 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 246 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.648439 5.275653 7.267575 2 9 0 -1.128248 8.034472 3.882313 3 9 0 3.873805 9.709127 3.916495 4 8 0 3.113651 5.650709 4.848216 5 1 0 3.318346 5.416583 3.918009 6 7 0 5.309582 7.413932 0.942519 7 7 0 4.448934 5.998743 2.471750 8 7 0 4.991946 7.080018 3.082120 9 7 0 2.039003 7.513391 8.463702 10 7 0 -0.447594 9.381235 15.418211 11 6 0 4.663291 6.251659 1.192598 12 6 0 5.492953 7.908821 2.151578 13 6 0 4.940666 7.198682 4.528217 14 6 0 3.531856 6.950642 5.036380 15 6 0 2.421376 8.038615 4.921475 16 6 0 1.057698 7.566222 4.566619 17 6 0 0.104255 8.445280 4.207175 18 6 0 0.344765 9.866499 4.406355 19 6 0 1.630981 10.248060 4.345197 20 6 0 2.658298 9.408858 4.426767 21 6 0 3.062104 7.573515 6.287361 22 6 0 2.285937 6.896278 7.346001 23 6 0 1.005395 5.489242 8.843959 24 6 0 1.312987 6.729335 9.330662 25 6 0 0.936251 7.279977 10.646759 26 6 0 0.389896 6.471710 11.650349 27 6 0 0.030631 7.007383 12.876782 28 6 0 0.219243 8.371752 13.122059 29 6 0 0.771515 9.187221 12.129032 30 6 0 1.125899 8.642207 10.904673 31 6 0 -0.149623 8.930819 14.392373 32 1 0 4.340642 5.570512 0.418253 33 1 0 5.965754 8.848488 2.396814 34 1 0 0.835463 6.508062 4.617503 35 1 0 -0.468623 10.485370 4.780718 36 1 0 3.690005 8.355222 6.704416 37 1 0 0.434540 4.702231 9.315775 38 1 0 0.252378 5.408188 11.482863 39 1 0 -0.390726 6.374269 13.650269 40 1 0 0.918890 10.244578 12.321687 41 1 0 1.555292 9.267551 10.130394 42 1 0 5.306294 8.186898 4.797834 43 1 0 5.590852 6.437988 4.971193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.175043 0.000000 3 F 5.986458 5.275052 0.000000 4 O 2.853211 4.960746 4.232812 0.000000 5 H 3.745403 5.160118 4.328334 0.980816 0.000000 6 N 7.614627 7.104443 4.021680 4.815136 4.099752 7 N 5.600497 6.102363 4.023060 2.748035 1.925826 8 N 5.652681 6.245644 2.976346 2.947883 2.503330 9 N 2.567242 5.593937 5.372601 4.206684 5.166880 10 N 9.363868 11.634174 12.291114 11.761126 12.734026 11 C 6.851807 6.629850 4.471799 4.015728 3.151840 12 C 6.920064 6.844818 2.996277 4.246411 3.749726 13 C 4.694772 6.160150 2.795484 2.415906 2.485991 14 C 3.366167 4.921700 2.996717 1.378451 1.910413 15 C 3.706154 3.698609 2.431079 2.487309 2.947296 16 C 3.590382 2.337925 3.597939 2.824080 3.186247 17 C 4.668735 1.339165 3.986391 4.156564 4.425721 18 C 5.564352 2.408466 3.566350 5.063088 5.374237 19 C 5.767619 3.567573 2.346166 4.856642 5.135451 20 C 5.115993 4.064886 1.352034 3.809022 4.078328 21 C 2.870442 4.853430 3.292522 2.402286 3.214319 22 C 1.743267 4.994925 4.711152 2.911268 3.873822 23 C 1.715842 5.970641 7.093314 4.520705 5.442426 24 C 2.545987 6.111262 6.689556 4.949560 5.919594 25 C 3.992920 7.112605 7.734756 6.404583 7.377174 26 C 4.714148 8.067798 9.079151 7.373052 8.335358 27 C 6.089285 9.126795 10.117122 8.706518 9.674675 28 C 6.775206 9.343575 9.994339 9.178134 10.151453 29 C 6.301042 8.540861 8.794450 8.426316 9.387489 30 C 4.983494 7.400274 7.584454 7.041370 8.001559 31 C 8.207071 10.593512 11.248900 10.606555 11.579679 32 H 7.365332 6.926729 5.439096 4.597446 3.649257 33 H 7.424868 7.293435 2.725139 4.936563 4.593558 34 H 3.033586 2.593568 4.468753 2.445081 2.800951 35 H 6.148785 2.692422 4.495121 6.017573 6.385766 36 H 3.737497 5.593095 3.104729 3.330473 4.066669 37 H 2.448977 6.562671 8.127101 5.294934 6.161373 38 H 4.442432 8.159158 9.426703 7.229401 8.162551 39 H 6.789988 9.935451 11.137947 9.501596 10.459028 40 H 7.125062 8.960936 8.925552 9.042863 9.984424 41 H 4.913213 6.910889 6.647032 6.588735 7.518779 42 H 5.287237 6.501134 2.268472 3.352980 3.521459 43 H 4.708186 6.991475 3.842003 2.602202 2.704949 6 7 8 9 10 6 N 0.000000 7 N 2.254334 0.000000 8 N 2.188672 1.355201 0.000000 9 N 8.202120 6.633658 6.153788 0.000000 10 N 15.702261 14.248793 13.677110 7.618215 0.000000 11 C 1.353185 1.321418 2.089135 7.832484 15.436433 12 C 1.319228 2.200201 1.343068 7.206181 14.610327 13 C 3.611047 2.431195 1.451863 4.899667 12.344588 14 C 4.487164 2.885216 2.442894 3.780454 11.380959 15 C 4.956214 3.777992 3.303024 3.601311 10.964264 16 C 5.588901 4.283217 4.233018 4.019080 11.104829 17 C 6.230336 5.279534 5.198001 4.767566 11.263564 18 C 6.531665 5.962083 5.578025 4.986945 11.050986 19 C 5.756961 5.432068 4.788313 4.960542 11.299712 20 C 4.811343 4.319416 3.560546 4.502573 11.421872 21 C 5.800341 4.354548 3.773778 2.405579 9.947776 22 C 7.100350 5.407629 5.053407 1.300408 8.877374 23 C 9.201261 7.261033 7.184841 2.304370 7.776862 24 C 9.316780 7.577110 7.259614 1.376031 6.869532 25 C 10.645010 8.989509 8.585593 2.456885 5.394170 26 C 11.821536 10.047197 9.744919 3.736224 4.833581 27 C 13.056004 11.349161 10.979769 4.874923 3.510375 28 C 13.235187 11.702587 11.191409 5.074308 2.595389 29 C 12.201503 10.814476 10.202890 4.224083 3.513199 30 C 10.874575 9.441645 8.864485 2.840127 4.836741 31 C 14.594603 13.108968 12.561171 6.476753 1.159312 32 H 2.147533 2.100466 3.130334 8.590784 16.200233 33 H 2.145574 3.229149 2.132002 7.349081 14.524863 34 H 5.860363 4.233301 4.467761 4.153606 11.249740 35 H 7.586380 7.045816 6.655785 5.355858 10.694663 36 H 6.058755 4.903512 4.054901 2.555303 9.700652 37 H 10.061350 8.039713 8.079745 3.347081 7.740217 38 H 11.861584 9.957911 9.789331 4.091362 5.635781 39 H 13.966435 12.186986 11.880952 5.839663 3.488653 40 H 12.521030 11.292014 10.581768 4.857786 3.493007 41 H 10.096913 8.815503 8.140888 2.467573 5.655571 42 H 3.932040 3.306623 2.065835 4.956550 12.137795 43 H 4.154731 2.782827 2.083144 5.096052 12.420375 11 12 13 14 15 11 C 0.000000 12 C 2.086664 0.000000 13 C 3.478526 2.541207 0.000000 14 C 4.067356 3.617470 1.518058 0.000000 15 C 4.703607 4.138087 2.684578 1.558863 0.000000 16 C 5.110029 5.061747 3.900513 2.592503 1.486168 17 C 5.889351 5.792351 5.004792 3.830140 2.458587 18 C 6.484209 5.951501 5.315487 4.365398 2.814040 19 C 5.924948 5.019844 4.504022 3.868336 2.416292 20 C 4.944467 3.932158 3.178738 2.679096 1.475952 21 C 5.501610 4.808966 2.600785 1.474310 1.578764 22 C 6.628100 6.188071 3.883161 2.624808 2.683580 23 C 8.514976 8.413115 6.085571 4.797536 4.887759 24 C 8.813671 8.390623 6.036872 4.838720 4.731138 25 C 10.214178 9.660594 7.312900 6.190475 5.963221 26 C 11.299331 10.878103 8.483087 7.337975 7.201378 27 C 12.591776 12.069778 9.687289 8.586833 8.370544 28 C 12.905673 12.181042 9.875325 8.852749 8.497644 29 C 11.973681 11.111970 8.894296 7.932684 7.482661 30 C 10.609065 9.809469 7.569373 6.564060 6.151524 31 C 14.303010 13.517404 11.234452 10.247390 9.854135 32 H 1.080590 3.130483 4.461252 4.887330 5.482164 33 H 3.144848 1.080118 2.883668 4.061156 4.426333 34 H 5.142760 5.452992 4.163847 2.764393 2.224885 35 H 7.558800 7.006523 6.334547 5.344483 3.789263 36 H 5.979331 4.917136 2.763617 2.186367 2.211004 37 H 9.288114 9.337852 7.032649 5.741249 5.864201 38 H 11.227518 10.990435 8.576305 7.395356 7.394289 39 H 13.444392 13.007399 10.597888 9.482507 9.320398 40 H 12.402442 11.393372 9.283875 8.411498 7.866821 41 H 9.931740 9.000713 6.864792 5.934969 5.421552 42 H 4.142020 2.667366 1.087634 2.175744 2.891371 43 H 3.895237 3.181692 1.094361 2.122858 3.551064 16 17 18 19 20 16 C 0.000000 17 C 1.345733 0.000000 18 C 2.413552 1.455122 0.000000 19 C 2.751352 2.366423 1.343012 0.000000 20 C 2.444747 2.738583 2.358450 1.329020 0.000000 21 C 2.641713 3.719680 4.022423 3.601847 2.644495 22 C 3.111649 4.124484 4.607806 4.546233 3.869579 23 C 4.755231 5.572251 6.268105 6.578493 6.132460 24 C 4.843724 5.536752 5.918450 6.110434 5.747860 25 C 6.088086 6.596847 6.781047 7.000132 6.796019 26 C 7.198830 7.705674 8.000130 8.316631 8.121122 27 C 8.392019 8.788348 8.945466 9.265584 9.169213 28 C 8.634086 8.915929 8.843841 9.085529 9.090252 29 C 7.739485 7.984456 7.764230 7.902667 7.933093 30 C 6.429100 6.777833 6.658618 6.772045 6.700692 31 C 9.993257 10.199925 10.041936 10.288412 10.364663 32 H 5.654160 6.369238 7.094187 6.681512 5.799256 33 H 5.517361 6.147939 6.055586 4.954317 3.920968 34 H 1.082442 2.110888 3.400657 3.833352 3.431286 35 H 3.301048 2.195247 1.088462 2.157390 3.325928 36 H 3.481629 4.370575 4.330782 3.659007 2.713347 37 H 5.580793 6.341711 7.126018 7.542833 7.141417 38 H 7.289724 7.885525 8.364331 8.733337 8.460632 39 H 9.275310 9.680192 9.908913 10.279977 10.177341 40 H 8.205726 8.351432 7.945127 8.008213 8.127345 41 H 5.839325 6.153549 5.881219 5.868188 5.811020 42 H 4.299915 5.241836 5.252722 4.238065 2.939857 43 H 4.688931 5.892002 6.292468 5.530741 4.209791 21 22 23 24 25 21 C 0.000000 22 C 1.477093 0.000000 23 C 3.887215 2.421449 0.000000 24 C 3.610226 2.216615 1.367232 0.000000 25 C 4.858988 3.586625 2.541968 1.475550 0.000000 26 C 6.092316 4.722567 3.036430 2.509864 1.399640 27 C 7.275356 5.973968 4.417984 3.781100 2.422284 28 C 7.445276 6.309603 5.218145 4.274167 2.798782 29 C 6.478886 5.515368 4.951914 3.763678 2.421126 30 C 5.119625 4.130146 3.768587 2.484269 1.399341 31 C 8.823190 7.728044 6.630491 5.710226 4.234858 32 H 6.331912 7.346643 9.062174 9.483702 10.914874 33 H 5.019272 6.468897 8.800873 8.614946 9.788653 34 H 2.980192 3.114368 4.350839 4.742453 6.079304 35 H 4.818185 5.200948 6.606357 6.163110 6.830714 36 H 1.085938 2.124042 4.471981 3.897549 4.927614 37 H 4.931496 3.481598 1.080681 2.209308 2.944148 38 H 6.290981 4.843904 2.745436 2.739031 2.161098 39 H 8.220258 6.868829 5.082622 4.657007 3.406207 40 H 6.938374 6.151210 5.891969 4.632329 3.405076 41 H 4.461966 3.729561 4.029010 2.672232 2.144830 42 H 2.762484 4.157092 6.492011 6.214300 7.357289 43 H 3.068597 4.095388 6.076582 6.114735 7.388255 26 27 28 29 30 26 C 0.000000 27 C 1.385697 0.000000 28 C 2.409401 1.399013 0.000000 29 C 2.783661 2.420689 1.398605 0.000000 30 C 2.410143 2.785942 2.410803 1.386248 0.000000 31 C 3.722498 2.455425 1.436076 2.457020 3.724823 32 H 11.940709 13.261061 13.646229 12.765641 11.390122 33 H 11.061970 12.183804 12.177050 11.036799 9.790322 34 H 7.047040 8.313409 8.728146 7.975277 6.645858 35 H 8.002397 8.825639 8.632410 7.564447 6.591098 36 H 6.237034 7.301081 7.296068 6.215808 4.929418 37 H 2.929724 4.261178 5.291459 5.305007 4.304182 38 H 1.085376 2.132981 3.386853 3.868867 3.399444 39 H 2.149080 1.084738 2.154299 3.402597 3.870658 40 H 3.868470 3.402435 2.153504 1.084822 2.149040 41 H 3.388973 3.869832 3.396696 2.148328 1.083947 42 H 8.606381 9.720765 9.757304 8.678210 7.414613 43 H 8.465353 9.681870 9.951394 9.056431 7.746004 31 32 33 34 35 31 C 0.000000 32 H 15.057562 0.000000 33 H 13.464696 4.159425 0.000000 34 H 10.118707 5.549683 6.060441 0.000000 35 H 9.741781 8.143461 7.054331 4.188825 0.000000 36 H 8.612708 6.906069 4.896711 3.989438 5.052953 37 H 6.632801 9.755893 9.780480 5.049309 7.404535 38 H 4.586478 11.796857 11.270963 6.977312 8.438979 39 H 2.672975 14.075444 13.159287 9.116595 9.776306 40 H 2.674962 13.238090 11.221542 8.562883 7.671335 41 H 4.602672 10.758808 8.912690 6.206843 5.847935 42 H 11.062352 5.192176 2.576332 4.779052 6.215540 43 H 11.310433 4.800500 3.546617 4.769039 7.289363 36 37 38 39 40 36 H 0.000000 37 H 5.546313 0.000000 38 H 6.582997 2.286445 0.000000 39 H 8.295867 4.718539 2.458565 0.000000 40 H 6.542360 6.323584 4.953638 4.296454 0.000000 41 H 4.138438 4.770937 4.292021 4.954552 2.482208 42 H 2.505150 7.502578 8.829094 10.682100 8.949398 43 H 3.208281 6.962456 8.483021 10.540858 9.505110 41 42 43 41 H 0.000000 42 H 6.608632 0.000000 43 H 7.135091 1.780369 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3224477 0.0640783 0.0617575 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2860.7725552248 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2860.7385057550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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 = 0.00912 SCF Done: E(RwB97XD) = -1754.31237842 A.U. after 16 cycles NFock= 16 Conv=0.51D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09386 -24.85617 -24.84589 -19.30406 -14.56125 Alpha occ. eigenvalues -- -14.49947 -14.46812 -14.46382 -14.45878 -10.41234 Alpha occ. eigenvalues -- -10.40996 -10.39888 -10.38987 -10.38135 -10.37088 Alpha occ. eigenvalues -- -10.36299 -10.36276 -10.35765 -10.35407 -10.35309 Alpha occ. eigenvalues -- -10.35298 -10.34295 -10.34082 -10.33836 -10.33090 Alpha occ. eigenvalues -- -10.32999 -10.32733 -10.32303 -10.31882 -10.29486 Alpha occ. eigenvalues -- -8.11249 -6.06168 -6.05787 -6.05481 -1.34142 Alpha occ. eigenvalues -- -1.33589 -1.20681 -1.17292 -1.08831 -1.02644 Alpha occ. eigenvalues -- -1.01883 -1.01074 -0.98467 -0.96389 -0.95132 Alpha occ. eigenvalues -- -0.91446 -0.90950 -0.86896 -0.86485 -0.85866 Alpha occ. eigenvalues -- -0.85141 -0.82036 -0.76135 -0.74611 -0.73937 Alpha occ. eigenvalues -- -0.72388 -0.72097 -0.71554 -0.70603 -0.67741 Alpha occ. eigenvalues -- -0.66339 -0.65574 -0.65255 -0.64507 -0.63019 Alpha occ. eigenvalues -- -0.62819 -0.61197 -0.60382 -0.58622 -0.58266 Alpha occ. eigenvalues -- -0.57625 -0.56676 -0.56128 -0.55656 -0.55242 Alpha occ. eigenvalues -- -0.54246 -0.53684 -0.53196 -0.52664 -0.52556 Alpha occ. eigenvalues -- -0.52282 -0.51028 -0.50585 -0.49808 -0.49556 Alpha occ. eigenvalues -- -0.49001 -0.47673 -0.46723 -0.46614 -0.46289 Alpha occ. eigenvalues -- -0.45642 -0.45285 -0.44433 -0.44196 -0.42270 Alpha occ. eigenvalues -- -0.41644 -0.41024 -0.38813 -0.38260 -0.38050 Alpha occ. eigenvalues -- -0.37520 -0.36760 -0.36281 -0.35482 -0.35004 Alpha occ. eigenvalues -- -0.32949 -0.30989 -0.29354 Alpha virt. eigenvalues -- -0.03360 -0.00162 0.03425 0.05235 0.06477 Alpha virt. eigenvalues -- 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virt. eigenvalues -- 1.15580 1.17808 1.19026 1.19091 1.19360 Alpha virt. eigenvalues -- 1.21744 1.22950 1.23372 1.25224 1.26442 Alpha virt. eigenvalues -- 1.27430 1.28010 1.28768 1.29146 1.30420 Alpha virt. eigenvalues -- 1.31205 1.31745 1.32401 1.33512 1.35498 Alpha virt. eigenvalues -- 1.36837 1.37565 1.39188 1.39921 1.40406 Alpha virt. eigenvalues -- 1.41645 1.42788 1.42974 1.43448 1.44369 Alpha virt. eigenvalues -- 1.45262 1.45706 1.46038 1.46168 1.47735 Alpha virt. eigenvalues -- 1.48124 1.49265 1.49683 1.50371 1.51157 Alpha virt. eigenvalues -- 1.51659 1.53063 1.53675 1.55389 1.56351 Alpha virt. eigenvalues -- 1.56872 1.58002 1.59332 1.59757 1.60032 Alpha virt. eigenvalues -- 1.60407 1.61015 1.61857 1.62365 1.64621 Alpha virt. eigenvalues -- 1.66366 1.69426 1.71070 1.73124 1.73860 Alpha virt. eigenvalues -- 1.73937 1.74962 1.76472 1.79264 1.80086 Alpha virt. eigenvalues -- 1.80296 1.81561 1.83259 1.83670 1.85216 Alpha virt. eigenvalues -- 1.86048 1.86822 1.88000 1.88406 1.88663 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2.55185 Alpha virt. eigenvalues -- 2.55812 2.56585 2.57266 2.57848 2.58134 Alpha virt. eigenvalues -- 2.58812 2.61395 2.61688 2.62112 2.64475 Alpha virt. eigenvalues -- 2.65221 2.65819 2.67192 2.67517 2.67651 Alpha virt. eigenvalues -- 2.68097 2.69158 2.70311 2.70548 2.71060 Alpha virt. eigenvalues -- 2.72060 2.72506 2.73176 2.75048 2.75598 Alpha virt. eigenvalues -- 2.75999 2.77079 2.78199 2.78543 2.81621 Alpha virt. eigenvalues -- 2.82401 2.84034 2.85346 2.86036 2.87322 Alpha virt. eigenvalues -- 2.88828 2.91226 2.91718 2.91861 2.94116 Alpha virt. eigenvalues -- 2.94531 2.95584 2.97619 2.98508 3.00918 Alpha virt. eigenvalues -- 3.03347 3.04796 3.05693 3.10542 3.12269 Alpha virt. eigenvalues -- 3.13659 3.13698 3.14307 3.17069 3.18166 Alpha virt. eigenvalues -- 3.20675 3.24201 3.26402 3.27634 3.28013 Alpha virt. eigenvalues -- 3.34008 3.34792 3.35015 3.38829 3.44946 Alpha virt. eigenvalues -- 3.48250 3.49460 3.51319 3.54011 3.55966 Alpha virt. eigenvalues -- 3.58195 3.60582 3.61313 3.65213 3.68057 Alpha virt. eigenvalues -- 3.86149 3.92694 4.04695 4.09930 4.13347 Alpha virt. eigenvalues -- 4.14404 4.16077 4.19983 4.21564 4.24019 Alpha virt. eigenvalues -- 4.24583 4.25790 4.27576 4.30796 4.36298 Alpha virt. eigenvalues -- 4.39391 4.44594 4.45785 4.48366 4.51118 Alpha virt. eigenvalues -- 4.51304 4.52550 4.55225 4.62719 4.72454 Alpha virt. eigenvalues -- 4.77822 4.80566 4.86172 4.99740 5.22852 Alpha virt. eigenvalues -- 5.49641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.299477 -0.000008 0.000000 0.011327 -0.000232 0.000000 2 F -0.000008 9.091523 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.103377 0.000012 0.000007 -0.000084 4 O 0.011327 -0.000000 0.000012 8.168858 0.289282 -0.000016 5 H -0.000232 0.000000 0.000007 0.289282 0.322110 0.000280 6 N 0.000000 0.000000 -0.000084 -0.000016 0.000280 6.730673 7 N 0.000017 -0.000000 -0.000029 -0.021797 0.057768 -0.065054 8 N -0.000007 0.000000 -0.003852 -0.003677 -0.006296 -0.075898 9 N -0.084474 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0.000000 -0.000000 0.000000 0.000000 15 C 0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000001 16 C 0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.000235 0.000003 -0.000000 0.000000 -0.000000 -0.000018 22 C 0.011108 -0.000062 0.000002 0.000000 -0.000015 -0.000023 23 C -0.069094 -0.017971 0.000121 0.000005 -0.000225 0.011157 24 C 0.345975 -0.046949 0.006096 0.000459 0.006262 -0.040766 25 C 4.803504 0.548811 -0.029546 -0.020494 -0.032920 0.502659 26 C 0.548811 4.947461 0.512716 -0.042609 -0.046636 -0.062065 27 C -0.029546 0.512716 4.849731 0.540841 -0.029507 -0.045594 28 C -0.020494 -0.042609 0.540841 4.904372 0.537764 -0.040710 29 C -0.032920 -0.046636 -0.029507 0.537764 4.872587 0.493782 30 C 0.502659 -0.062065 -0.045594 -0.040710 0.493782 4.975949 31 C 0.000891 0.004841 -0.038683 0.240860 -0.038654 0.004466 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 -0.004912 0.002373 0.000087 0.000000 0.000002 -0.000192 38 H -0.033518 0.376204 -0.029634 0.003013 0.000483 0.004119 39 H 0.002193 -0.025242 0.381222 -0.037903 0.003420 0.000506 40 H 0.002417 0.000456 0.003487 -0.038761 0.381828 -0.025490 41 H -0.038828 0.004035 0.000427 0.003158 -0.031747 0.379668 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 0.001374 -0.000001 0.003281 2 F -0.000000 -0.000000 -0.000000 -0.001108 0.000409 0.000000 3 F 0.000000 0.000000 0.001605 -0.000009 -0.000008 0.000639 4 O 0.000000 0.000006 0.000000 0.007032 0.000000 0.001348 5 H -0.000000 -0.000030 -0.000013 0.000244 -0.000000 -0.000099 6 N 0.000000 -0.037695 -0.027095 0.000000 0.000000 0.000000 7 N 0.000000 -0.044776 0.002466 -0.000027 -0.000000 0.000005 8 N 0.000000 0.004499 -0.039361 0.000010 -0.000000 0.000094 9 N -0.000000 -0.000000 -0.000000 0.000059 -0.000001 -0.000157 10 N 0.916497 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.405402 0.005127 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005510 0.394689 -0.000000 -0.000000 -0.000001 13 C 0.000000 -0.000105 0.001175 0.000217 0.000000 -0.003821 14 C -0.000000 0.000000 -0.000037 -0.003084 -0.000007 -0.025077 15 C 0.000000 0.000000 0.000062 -0.036485 0.000127 -0.020427 16 C 0.000000 0.000000 -0.000001 0.373487 0.002719 0.002202 17 C 0.000000 -0.000000 -0.000000 -0.023235 -0.041774 0.000085 18 C -0.000000 -0.000000 0.000000 0.004556 0.369875 0.000047 19 C -0.000000 0.000000 0.000000 0.000576 -0.024426 0.000068 20 C 0.000000 0.000000 -0.000016 0.003006 0.003072 -0.007251 21 C -0.000000 0.000000 0.000003 -0.000598 0.000117 0.387569 22 C 0.000000 0.000000 0.000000 0.000942 -0.000007 -0.018435 23 C -0.000000 -0.000000 -0.000000 -0.000072 0.000000 0.000011 24 C -0.000005 0.000000 0.000000 -0.000001 0.000000 0.000435 25 C 0.000891 -0.000000 -0.000000 0.000000 -0.000000 -0.000021 26 C 0.004841 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.038683 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.240860 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038654 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 C 0.004466 -0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.652384 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.488260 -0.000084 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000084 0.457928 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.496996 -0.000086 -0.000100 35 H -0.000000 -0.000000 -0.000000 -0.000086 0.514393 -0.000002 36 H 0.000000 0.000000 -0.000000 -0.000100 -0.000002 0.470013 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000184 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004116 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004264 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 0.001048 -0.000011 0.000000 0.001252 43 H -0.000000 -0.000001 -0.000010 -0.000008 -0.000000 0.000551 37 38 39 40 41 42 1 S -0.026222 -0.000006 -0.000000 -0.000000 0.000102 -0.000011 2 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.008974 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002653 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000054 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000206 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003322 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.034040 9 N 0.003922 0.000021 0.000001 -0.000004 0.016192 -0.000003 10 N 0.000000 -0.000000 0.000524 0.000509 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000220 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002133 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.384733 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.026829 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000927 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 -0.000473 21 C -0.000059 0.000000 0.000000 -0.000000 -0.000029 0.000814 22 C 0.001985 -0.000002 -0.000000 0.000000 -0.000287 0.000238 23 C 0.363922 0.004331 0.000003 0.000001 0.000585 -0.000000 24 C -0.005097 -0.009094 -0.000149 -0.000144 -0.009755 0.000000 25 C -0.004912 -0.033518 0.002193 0.002417 -0.038828 0.000000 26 C 0.002373 0.376204 -0.025242 0.000456 0.004035 -0.000000 27 C 0.000087 -0.029634 0.381222 0.003487 0.000427 -0.000000 28 C 0.000000 0.003013 -0.037903 -0.038761 0.003158 0.000000 29 C 0.000002 0.000483 0.003420 0.381828 -0.031747 -0.000000 30 C -0.000192 0.004119 0.000506 -0.025490 0.379668 -0.000000 31 C 0.000000 -0.000184 -0.004116 -0.004264 -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 0.001048 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 0.001252 37 H 0.461716 0.001831 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001831 0.531196 -0.003677 0.000013 -0.000119 0.000000 39 H -0.000001 -0.003677 0.510033 -0.000119 0.000013 0.000000 40 H 0.000000 0.000013 -0.000119 0.511521 -0.003666 0.000000 41 H -0.000008 -0.000119 0.000013 -0.003666 0.517277 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.493151 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018547 43 1 S 0.000054 2 F -0.000000 3 F 0.000270 4 O 0.000213 5 H 0.000077 6 N -0.000134 7 N 0.000199 8 N -0.041137 9 N -0.000003 10 N 0.000000 11 C 0.000119 12 C 0.000959 13 C 0.389104 14 C -0.041187 15 C 0.005115 16 C -0.000075 17 C 0.000000 18 C -0.000000 19 C 0.000003 20 C 0.000071 21 C -0.003870 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 -0.000010 34 H -0.000008 35 H -0.000000 36 H 0.000551 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018547 43 H 0.507113 Mulliken charges: 1 1 S 0.323266 2 F -0.297112 3 F -0.287773 4 O -0.574330 5 H 0.366047 6 N -0.509437 7 N -0.334126 8 N -0.265143 9 N -0.491968 10 N -0.512657 11 C 0.209461 12 C 0.272595 13 C -0.110900 14 C 0.313274 15 C -0.136477 16 C -0.147616 17 C 0.334304 18 C -0.175155 19 C -0.145472 20 C 0.346749 21 C -0.167202 22 C 0.096105 23 C -0.391317 24 C 0.257113 25 C 0.070066 26 C -0.160015 27 C -0.121778 28 C 0.046245 29 C -0.117285 30 C -0.149198 31 C 0.266137 32 H 0.179009 33 H 0.202513 34 H 0.176326 35 H 0.175600 36 H 0.207733 37 H 0.200656 38 H 0.155025 39 H 0.173293 40 H 0.172218 41 H 0.163089 42 H 0.186955 43 H 0.201181 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.323266 2 F -0.297112 3 F -0.287773 4 O -0.208283 6 N -0.509437 7 N -0.334126 8 N -0.265143 9 N -0.491968 10 N -0.512657 11 C 0.388471 12 C 0.475109 13 C 0.277236 14 C 0.313274 15 C -0.136477 16 C 0.028710 17 C 0.334304 18 C 0.000445 19 C -0.145472 20 C 0.346749 21 C 0.040531 22 C 0.096105 23 C -0.190661 24 C 0.257113 25 C 0.070066 26 C -0.004990 27 C 0.051515 28 C 0.046245 29 C 0.054933 30 C 0.013891 31 C 0.266137 Electronic spatial extent (au): = 100001.4557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3192 Y= -4.9039 Z= -2.9514 Tot= 6.6164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.6133 YY= -246.4109 ZZ= -296.0457 XY= 26.0809 XZ= 32.8952 YZ= -72.2268 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 76.4100 YY= -13.3876 ZZ= -63.0224 XY= 26.0809 XZ= 32.8952 YZ= -72.2268 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -944.5849 YYY= -4793.4899 ZZZ= -6258.3048 XYY= -163.0936 XXY= -1168.4487 XXZ= -1072.0209 XZZ= -110.7901 YZZ= -2957.7062 YYZ= -2115.7614 XYZ= 300.8240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7376.6534 YYYY= -71186.0664 ZZZZ= -116099.6507 XXXY= -6690.8884 XXXZ= -3760.3472 YYYX= -6472.9413 YYYZ= -37527.9127 ZZZX= -1992.1947 ZZZY= -58517.3221 XXYY= -10445.7685 XXZZ= -12144.6276 YYZZ= -39319.0575 XXYZ= -8105.8333 YYXZ= 1046.6860 ZZXY= -41.3015 N-N= 2.860738505755D+03 E-N=-9.827553948107D+03 KE= 1.741410968222D+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 -0.000416623 0.000891807 0.001063879 2 9 -0.002107497 -0.000756124 -0.000684940 3 9 -0.001980499 0.000487300 0.000752038 4 8 -0.000297748 -0.000181227 -0.003208026 5 1 -0.000677877 0.000695637 0.002764890 6 7 -0.000450198 -0.000618367 -0.001542292 7 7 0.000792376 0.001052599 -0.001006122 8 7 -0.000115449 0.000640753 -0.002357873 9 7 0.000130442 0.001114562 0.000223305 10 7 -0.000328953 0.000512360 0.001128777 11 6 -0.001692609 -0.003310084 -0.001311377 12 6 0.000617336 0.002173377 0.004975641 13 6 0.001204114 0.001087179 0.001450842 14 6 0.001958058 -0.001405163 0.001290509 15 6 -0.001708664 0.001056391 -0.001520633 16 6 0.000663798 0.000243933 0.000280149 17 6 0.002271848 0.001612529 0.001015768 18 6 -0.002089415 -0.002125131 0.000785389 19 6 0.000950573 0.004161078 -0.000459942 20 6 0.001762376 -0.003954569 -0.000388122 21 6 0.001413003 0.000054977 -0.000091562 22 6 0.000427507 -0.000122558 -0.001840577 23 6 -0.000752895 -0.000938608 0.000895283 24 6 -0.000142955 -0.000851130 -0.000342018 25 6 -0.000128251 0.000109507 0.000082046 26 6 -0.000284582 -0.001585977 0.000181620 27 6 -0.000661784 -0.001047242 0.001184042 28 6 0.000201955 -0.000295873 -0.000722393 29 6 0.000368464 0.002166533 0.000280625 30 6 0.000132351 0.000483385 -0.000030563 31 6 0.000560383 -0.000738530 -0.001848490 32 1 -0.000044865 -0.000059475 0.000269374 33 1 0.000224952 -0.000612236 0.000365947 34 1 0.000238217 0.000111334 0.000158890 35 1 0.000052691 -0.000018016 -0.000663665 36 1 0.000054003 -0.000515445 -0.000610862 37 1 0.000344151 0.000044417 -0.000299707 38 1 -0.000096325 0.000659676 0.000316581 39 1 0.000216188 -0.000151015 -0.000677911 40 1 0.000118797 -0.000350709 -0.000506352 41 1 -0.000286864 0.000229561 0.000681764 42 1 0.000077456 -0.000868611 0.000185646 43 1 -0.000516983 0.000917195 -0.000219579 ------------------------------------------------------------------- Cartesian Forces: Max 0.004975641 RMS 0.001234375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003679702 RMS 0.000715746 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=-4.63471327D-04 EMin= 5.27079158D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01590824 RMS(Int)= 0.00013416 Iteration 2 RMS(Cart)= 0.00019687 RMS(Int)= 0.00000991 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29430 -0.00004 0.00000 -0.00019 -0.00019 3.29410 R2 3.24247 -0.00060 0.00000 -0.00197 -0.00198 3.24050 R3 2.53065 0.00234 0.00000 0.00407 0.00407 2.53472 R4 2.55497 -0.00196 0.00000 -0.00358 -0.00358 2.55140 R5 1.85347 -0.00293 0.00000 -0.00571 -0.00571 1.84776 R6 2.60489 -0.00013 0.00000 -0.00026 -0.00026 2.60464 R7 2.55715 0.00162 0.00000 0.00335 0.00335 2.56050 R8 2.49298 0.00368 0.00000 0.00617 0.00617 2.49915 R9 2.56096 0.00086 0.00000 0.00117 0.00117 2.56213 R10 2.49712 -0.00074 0.00000 -0.00123 -0.00122 2.49589 R11 2.53803 -0.00235 0.00000 -0.00435 -0.00435 2.53368 R12 2.74362 0.00064 0.00000 0.00169 0.00169 2.74531 R13 2.45741 0.00109 0.00000 0.00172 0.00172 2.45914 R14 2.60032 0.00154 0.00000 0.00322 0.00322 2.60354 R15 2.19078 0.00128 0.00000 0.00100 0.00100 2.19178 R16 2.04202 -0.00014 0.00000 -0.00039 -0.00039 2.04163 R17 2.04113 -0.00035 0.00000 -0.00098 -0.00098 2.04015 R18 2.86871 -0.00012 0.00000 -0.00040 -0.00040 2.86831 R19 2.05533 -0.00072 0.00000 -0.00204 -0.00204 2.05329 R20 2.06804 -0.00103 0.00000 -0.00301 -0.00301 2.06504 R21 2.94582 0.00153 0.00000 0.00611 0.00610 2.95193 R22 2.78604 -0.00088 0.00000 -0.00370 -0.00371 2.78233 R23 2.80845 -0.00099 0.00000 -0.00330 -0.00331 2.80514 R24 2.78914 -0.00076 0.00000 -0.00225 -0.00225 2.78689 R25 2.98343 0.00017 0.00000 0.00179 0.00180 2.98524 R26 2.54307 0.00005 0.00000 -0.00011 -0.00011 2.54295 R27 2.04552 -0.00015 0.00000 -0.00042 -0.00042 2.04510 R28 2.74978 -0.00088 0.00000 -0.00229 -0.00229 2.74749 R29 2.53792 0.00204 0.00000 0.00387 0.00387 2.54179 R30 2.05689 -0.00028 0.00000 -0.00079 -0.00079 2.05610 R31 2.51148 0.00242 0.00000 0.00426 0.00426 2.51575 R32 2.79130 0.00009 0.00000 0.00025 0.00025 2.79155 R33 2.05212 -0.00057 0.00000 -0.00163 -0.00163 2.05050 R34 2.58369 -0.00014 0.00000 -0.00030 -0.00030 2.58339 R35 2.04219 -0.00034 0.00000 -0.00096 -0.00096 2.04123 R36 2.78839 0.00011 0.00000 0.00031 0.00031 2.78869 R37 2.64494 0.00080 0.00000 0.00174 0.00174 2.64667 R38 2.64437 0.00102 0.00000 0.00221 0.00221 2.64658 R39 2.61859 -0.00051 0.00000 -0.00106 -0.00106 2.61753 R40 2.05106 -0.00068 0.00000 -0.00193 -0.00193 2.04913 R41 2.64375 0.00087 0.00000 0.00190 0.00190 2.64565 R42 2.04986 -0.00048 0.00000 -0.00135 -0.00135 2.04851 R43 2.64298 0.00058 0.00000 0.00127 0.00127 2.64425 R44 2.71379 -0.00078 0.00000 -0.00195 -0.00195 2.71184 R45 2.61963 -0.00060 0.00000 -0.00125 -0.00125 2.61838 R46 2.05002 -0.00042 0.00000 -0.00117 -0.00117 2.04885 R47 2.04836 -0.00047 0.00000 -0.00132 -0.00132 2.04705 A1 1.55079 0.00131 0.00000 0.00464 0.00463 1.55542 A2 1.86633 0.00005 0.00000 0.00032 0.00032 1.86665 A3 1.79181 0.00094 0.00000 0.00617 0.00616 1.79798 A4 1.79084 0.00162 0.00000 0.00536 0.00536 1.79621 A5 1.90687 0.00072 0.00000 0.00192 0.00192 1.90878 A6 2.09400 0.00008 0.00000 0.00081 0.00081 2.09482 A7 2.28212 -0.00080 0.00000 -0.00270 -0.00270 2.27942 A8 1.95122 -0.00032 0.00000 -0.00045 -0.00046 1.95076 A9 2.00509 -0.00203 0.00000 -0.00827 -0.00827 1.99681 A10 2.15507 0.00126 0.00000 0.00567 0.00567 2.16074 A11 2.12303 0.00077 0.00000 0.00260 0.00260 2.12563 A12 1.93012 -0.00125 0.00000 -0.00515 -0.00516 1.92496 A13 2.20842 0.00106 0.00000 0.00532 0.00532 2.21373 A14 2.14460 0.00019 0.00000 -0.00011 -0.00011 2.14449 A15 1.93140 -0.00139 0.00000 -0.00592 -0.00592 1.92548 A16 1.88525 0.00057 0.00000 0.00492 0.00493 1.89018 A17 1.90221 0.00048 0.00000 0.00101 0.00100 1.90320 A18 1.95784 0.00062 0.00000 0.00483 0.00484 1.96268 A19 1.87789 0.00012 0.00000 -0.00206 -0.00207 1.87583 A20 1.90869 -0.00041 0.00000 -0.00291 -0.00291 1.90578 A21 1.97137 0.00039 0.00000 0.00207 0.00205 1.97342 A22 2.01749 -0.00136 0.00000 -0.01069 -0.01068 2.00681 A23 2.00158 -0.00023 0.00000 0.00363 0.00364 2.00521 A24 2.12045 0.00100 0.00000 0.00530 0.00530 2.12575 A25 2.10680 -0.00001 0.00000 -0.00154 -0.00154 2.10525 A26 2.03690 -0.00019 0.00000 -0.00201 -0.00203 2.03487 A27 2.16313 0.00074 0.00000 0.00772 0.00771 2.17084 A28 1.94159 -0.00033 0.00000 -0.00121 -0.00122 1.94037 A29 2.07753 -0.00004 0.00000 -0.00360 -0.00361 2.07392 A30 2.09247 0.00043 0.00000 0.00127 0.00128 2.09375 A31 2.10162 0.00063 0.00000 0.00133 0.00133 2.10295 A32 2.08047 -0.00056 0.00000 -0.00223 -0.00223 2.07824 A33 2.10094 -0.00006 0.00000 0.00092 0.00092 2.10186 A34 2.11352 -0.00022 0.00000 -0.00026 -0.00027 2.11325 A35 2.07709 -0.00019 0.00000 -0.00010 -0.00011 2.07699 A36 2.07640 0.00043 0.00000 0.00120 0.00121 2.07761 A37 2.01479 0.00008 0.00000 0.00137 0.00134 2.01613 A38 2.07019 -0.00003 0.00000 0.00065 0.00061 2.07079 A39 2.17707 0.00002 0.00000 0.00123 0.00118 2.17824 A40 2.16290 -0.00172 0.00000 -0.00585 -0.00582 2.15708 A41 2.06803 0.00069 0.00000 0.00325 0.00322 2.07124 A42 2.13121 -0.00165 0.00000 -0.00604 -0.00608 2.12513 A43 2.07454 0.00100 0.00000 0.00452 0.00451 2.07905 A44 2.19181 -0.00075 0.00000 -0.00055 -0.00054 2.19127 A45 2.03283 0.00013 0.00000 -0.00408 -0.00409 2.02874 A46 2.14347 -0.00148 0.00000 -0.00628 -0.00628 2.13719 A47 1.93356 0.00066 0.00000 0.00286 0.00288 1.93644 A48 1.93759 0.00061 0.00000 0.00401 0.00400 1.94160 A49 1.99368 -0.00088 0.00000 -0.00324 -0.00325 1.99043 A50 2.19710 -0.00007 0.00000 -0.00040 -0.00039 2.19671 A51 2.09233 0.00095 0.00000 0.00367 0.00367 2.09600 A52 1.93439 -0.00074 0.00000 -0.00366 -0.00367 1.93072 A53 2.10414 0.00011 0.00000 0.00017 0.00017 2.10432 A54 2.24459 0.00064 0.00000 0.00348 0.00348 2.24808 A55 1.99460 0.00064 0.00000 0.00285 0.00284 1.99744 A56 2.07606 0.00048 0.00000 0.00179 0.00179 2.07785 A57 2.21248 -0.00112 0.00000 -0.00460 -0.00460 2.20788 A58 2.12200 -0.00095 0.00000 -0.00384 -0.00384 2.11816 A59 2.08641 0.00041 0.00000 0.00157 0.00157 2.08799 A60 2.07477 0.00054 0.00000 0.00227 0.00227 2.07704 A61 2.10899 -0.00035 0.00000 -0.00139 -0.00139 2.10760 A62 2.09979 0.00044 0.00000 0.00239 0.00239 2.10218 A63 2.07432 -0.00010 0.00000 -0.00098 -0.00098 2.07334 A64 2.09119 -0.00058 0.00000 -0.00241 -0.00241 2.08878 A65 2.10156 -0.00027 0.00000 -0.00229 -0.00229 2.09927 A66 2.09042 0.00085 0.00000 0.00470 0.00470 2.09512 A67 2.09137 0.00126 0.00000 0.00521 0.00521 2.09658 A68 2.09453 -0.00049 0.00000 -0.00205 -0.00205 2.09248 A69 2.09728 -0.00077 0.00000 -0.00316 -0.00316 2.09413 A70 2.09302 -0.00092 0.00000 -0.00403 -0.00403 2.08899 A71 2.08961 0.00094 0.00000 0.00502 0.00502 2.09463 A72 2.10056 -0.00002 0.00000 -0.00099 -0.00099 2.09957 A73 2.10699 0.00005 0.00000 0.00036 0.00036 2.10735 A74 2.07561 0.00060 0.00000 0.00374 0.00374 2.07935 A75 2.10058 -0.00065 0.00000 -0.00409 -0.00409 2.09649 A76 3.14075 0.00003 0.00000 0.00202 0.00202 3.14277 A77 3.14171 -0.00000 0.00000 -0.00028 -0.00028 3.14144 D1 0.01099 -0.00016 0.00000 -0.00887 -0.00888 0.00212 D2 3.13942 -0.00011 0.00000 -0.00600 -0.00601 3.13341 D3 -0.01188 0.00014 0.00000 0.00813 0.00813 -0.00374 D4 3.11921 0.00013 0.00000 0.00684 0.00685 3.12606 D5 -0.84343 -0.00011 0.00000 0.00077 0.00077 -0.84267 D6 1.70980 0.00032 0.00000 -0.00215 -0.00212 1.70768 D7 2.93331 -0.00032 0.00000 -0.00421 -0.00424 2.92907 D8 -0.00861 0.00002 0.00000 0.00023 0.00024 -0.00837 D9 3.13364 0.00005 0.00000 0.00206 0.00206 3.13570 D10 0.00863 -0.00009 0.00000 -0.00397 -0.00397 0.00466 D11 -3.12290 -0.00026 0.00000 -0.01009 -0.01012 -3.13301 D12 0.00077 -0.00012 0.00000 -0.00574 -0.00576 -0.00499 D13 3.12329 -0.00010 0.00000 -0.00407 -0.00409 3.11920 D14 0.00497 0.00007 0.00000 0.00343 0.00342 0.00839 D15 -3.13726 0.00004 0.00000 0.00164 0.00164 -3.13562 D16 -0.00626 0.00015 0.00000 0.00642 0.00640 0.00014 D17 3.12569 0.00031 0.00000 0.01231 0.01230 3.13799 D18 -3.12605 0.00011 0.00000 0.00444 0.00443 -3.12162 D19 0.00591 0.00027 0.00000 0.01034 0.01033 0.01624 D20 -0.86171 0.00037 0.00000 0.01906 0.01906 -0.84266 D21 -3.01110 0.00010 0.00000 0.01355 0.01355 -2.99755 D22 1.19999 -0.00001 0.00000 0.01365 0.01366 1.21364 D23 2.25611 0.00041 0.00000 0.02121 0.02121 2.27732 D24 0.10672 0.00014 0.00000 0.01570 0.01570 0.12242 D25 -1.96538 0.00004 0.00000 0.01581 0.01581 -1.94957 D26 -0.00685 0.00014 0.00000 0.00700 0.00699 0.00014 D27 -3.13614 0.00010 0.00000 0.00435 0.00434 -3.13180 D28 -0.00270 -0.00002 0.00000 -0.00048 -0.00047 -0.00318 D29 -3.13405 -0.00006 0.00000 -0.00403 -0.00404 -3.13809 D30 1.16527 -0.00027 0.00000 -0.00339 -0.00339 1.16188 D31 -1.34898 0.00018 0.00000 0.00586 0.00586 -1.34312 D32 -2.65407 -0.00013 0.00000 0.00413 0.00414 -2.64993 D33 -3.01116 -0.00009 0.00000 0.00205 0.00205 -3.00911 D34 0.75778 0.00036 0.00000 0.01130 0.01130 0.76908 D35 -0.54731 0.00005 0.00000 0.00957 0.00958 -0.53773 D36 -0.91120 -0.00014 0.00000 0.00001 0.00001 -0.91120 D37 2.85774 0.00031 0.00000 0.00926 0.00925 2.86699 D38 1.55265 0.00000 0.00000 0.00753 0.00753 1.56018 D39 -0.04465 0.00038 0.00000 0.01284 0.01284 -0.03181 D40 -2.59000 0.00011 0.00000 0.00488 0.00487 -2.58514 D41 2.45427 0.00052 0.00000 0.00778 0.00778 2.46205 D42 -0.09109 0.00025 0.00000 -0.00018 -0.00019 -0.09127 D43 0.07452 0.00031 0.00000 0.00767 0.00768 0.08220 D44 2.65918 0.00050 0.00000 0.00746 0.00747 2.66665 D45 -2.37848 -0.00006 0.00000 0.00064 0.00063 -2.37784 D46 0.20618 0.00012 0.00000 0.00042 0.00043 0.20661 D47 -2.92735 -0.00051 0.00000 -0.00613 -0.00612 -2.93347 D48 0.23284 -0.00054 0.00000 -0.00704 -0.00703 0.22581 D49 -0.30917 0.00008 0.00000 0.00391 0.00390 -0.30527 D50 2.85102 0.00006 0.00000 0.00299 0.00298 2.85400 D51 2.23595 0.00032 0.00000 -0.00101 -0.00100 2.23495 D52 -0.88704 0.00030 0.00000 -0.00193 -0.00192 -0.88896 D53 0.12020 0.00008 0.00000 -0.00626 -0.00626 0.11394 D54 3.11798 0.00026 0.00000 0.00635 0.00638 3.12436 D55 -2.45308 -0.00020 0.00000 -0.01340 -0.01343 -2.46650 D56 0.54470 -0.00002 0.00000 -0.00079 -0.00079 0.54392 D57 1.29075 -0.00025 0.00000 -0.00655 -0.00656 1.28419 D58 -1.99466 -0.00008 0.00000 0.00607 0.00608 -1.98858 D59 -0.20295 -0.00032 0.00000 -0.00412 -0.00412 -0.20706 D60 -2.55073 -0.00047 0.00000 -0.00713 -0.00713 -2.55785 D61 2.29029 -0.00034 0.00000 -0.01052 -0.01052 2.27977 D62 -0.05749 -0.00049 0.00000 -0.01353 -0.01353 -0.07101 D63 3.13938 -0.00024 0.00000 -0.00742 -0.00743 3.13195 D64 -0.19637 -0.00014 0.00000 -0.00242 -0.00242 -0.19879 D65 -0.02103 -0.00023 0.00000 -0.00653 -0.00653 -0.02756 D66 2.92641 -0.00012 0.00000 -0.00153 -0.00153 2.92488 D67 -2.81986 0.00008 0.00000 0.00366 0.00367 -2.81620 D68 0.53069 -0.00025 0.00000 -0.01232 -0.01232 0.51837 D69 0.51178 -0.00002 0.00000 -0.00121 -0.00121 0.51057 D70 -2.42085 -0.00034 0.00000 -0.01719 -0.01720 -2.43805 D71 -0.27920 0.00014 0.00000 0.00413 0.00411 -0.27509 D72 2.63893 0.00048 0.00000 0.02114 0.02114 2.66007 D73 2.73173 0.00028 0.00000 0.01079 0.01075 2.74248 D74 -0.26060 -0.00012 0.00000 -0.00314 -0.00313 -0.26373 D75 -0.10239 0.00010 0.00000 -0.00058 -0.00057 -0.10296 D76 3.02536 0.00014 0.00000 0.00239 0.00240 3.02776 D77 1.22455 -0.00014 0.00000 -0.00083 -0.00083 1.22372 D78 -1.93088 -0.00009 0.00000 0.00214 0.00214 -1.92874 D79 -2.71242 0.00003 0.00000 0.00173 0.00173 -2.71069 D80 0.41533 0.00007 0.00000 0.00470 0.00470 0.42003 D81 0.01094 -0.00011 0.00000 -0.00622 -0.00621 0.00473 D82 3.14133 -0.00005 0.00000 -0.00228 -0.00228 3.13905 D83 -3.11908 -0.00009 0.00000 -0.00477 -0.00476 -3.12384 D84 0.01132 -0.00003 0.00000 -0.00083 -0.00083 0.01049 D85 -2.96059 0.00003 0.00000 0.00167 0.00167 -2.95892 D86 0.18185 0.00003 0.00000 0.00170 0.00169 0.18354 D87 0.19267 -0.00003 0.00000 -0.00243 -0.00243 0.19024 D88 -2.94808 -0.00003 0.00000 -0.00241 -0.00241 -2.95049 D89 -3.13159 -0.00002 0.00000 -0.00073 -0.00073 -3.13232 D90 0.02363 -0.00005 0.00000 -0.00238 -0.00238 0.02125 D91 0.00916 -0.00002 0.00000 -0.00076 -0.00076 0.00841 D92 -3.11880 -0.00005 0.00000 -0.00241 -0.00241 -3.12120 D93 3.13327 0.00002 0.00000 0.00111 0.00111 3.13438 D94 -0.00809 0.00004 0.00000 0.00170 0.00170 -0.00639 D95 -0.00750 0.00002 0.00000 0.00113 0.00113 -0.00637 D96 3.13433 0.00004 0.00000 0.00173 0.00173 3.13605 D97 -0.00449 -0.00000 0.00000 -0.00014 -0.00014 -0.00463 D98 -3.13984 -0.00001 0.00000 -0.00050 -0.00050 -3.14034 D99 3.12366 0.00004 0.00000 0.00152 0.00152 3.12518 D100 -0.01168 0.00003 0.00000 0.00115 0.00115 -0.01053 D101 -0.00195 0.00001 0.00000 0.00067 0.00067 -0.00128 D102 -3.13984 0.00000 0.00000 0.00006 0.00006 -3.13978 D103 3.13343 0.00002 0.00000 0.00101 0.00101 3.13444 D104 -0.00446 0.00001 0.00000 0.00041 0.00041 -0.00405 D105 0.00359 -0.00001 0.00000 -0.00030 -0.00030 0.00329 D106 -3.13946 -0.00002 0.00000 -0.00078 -0.00078 -3.14024 D107 3.14147 0.00001 0.00000 0.00031 0.00031 -3.14140 D108 -0.00158 -0.00000 0.00000 -0.00017 -0.00017 -0.00175 D109 0.00120 -0.00001 0.00000 -0.00062 -0.00062 0.00059 D110 -3.14063 -0.00003 0.00000 -0.00122 -0.00121 3.14134 D111 -3.13893 -0.00000 0.00000 -0.00013 -0.00014 -3.13907 D112 0.00243 -0.00002 0.00000 -0.00073 -0.00073 0.00169 Item Value Threshold Converged? Maximum Force 0.003680 0.000002 NO RMS Force 0.000716 0.000001 NO Maximum Displacement 0.109422 0.000006 NO RMS Displacement 0.015931 0.000004 NO Predicted change in Energy=-2.333422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646931 5.291376 7.265910 2 9 0 -1.128571 8.015169 3.890725 3 9 0 3.861679 9.728241 3.916142 4 8 0 3.111118 5.657654 4.842330 5 1 0 3.314839 5.425714 3.914548 6 7 0 5.312192 7.403488 0.946642 7 7 0 4.425424 6.009121 2.472686 8 7 0 4.996256 7.076057 3.084275 9 7 0 2.040031 7.527874 8.459240 10 7 0 -0.451114 9.365105 15.420181 11 6 0 4.635921 6.255340 1.192256 12 6 0 5.517864 7.892977 2.157875 13 6 0 4.950816 7.194530 4.531481 14 6 0 3.539794 6.953201 5.036094 15 6 0 2.425623 8.041566 4.916855 16 6 0 1.063488 7.562958 4.571867 17 6 0 0.103097 8.435546 4.215395 18 6 0 0.333958 9.857686 4.410533 19 6 0 1.618682 10.250523 4.344599 20 6 0 2.650072 9.412271 4.421167 21 6 0 3.071564 7.580927 6.282902 22 6 0 2.291067 6.909367 7.342161 23 6 0 1.008743 5.499487 8.843862 24 6 0 1.313786 6.741557 9.326664 25 6 0 0.935806 7.288444 10.644152 26 6 0 0.391906 6.471776 11.643548 27 6 0 0.031370 7.000433 12.872019 28 6 0 0.217384 8.365569 13.120733 29 6 0 0.766341 9.190934 12.133109 30 6 0 1.121066 8.651511 10.907124 31 6 0 -0.152467 8.917645 14.392650 32 1 0 4.291647 5.583499 0.419385 33 1 0 6.023658 8.813761 2.406607 34 1 0 0.848607 6.503719 4.626968 35 1 0 -0.486331 10.474583 4.771643 36 1 0 3.704611 8.359958 6.694914 37 1 0 0.443036 4.709774 9.316201 38 1 0 0.255913 5.409787 11.471760 39 1 0 -0.387864 6.361000 13.640442 40 1 0 0.910763 10.247632 12.328111 41 1 0 1.546392 9.284121 10.137491 42 1 0 5.327264 8.176290 4.805396 43 1 0 5.592641 6.427828 4.972359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.149208 0.000000 3 F 5.984299 5.276159 0.000000 4 O 2.855126 4.943520 4.241562 0.000000 5 H 3.745877 5.142930 4.337140 0.977792 0.000000 6 N 7.604492 7.108108 4.040594 4.803025 4.087723 7 N 5.586607 6.073049 4.029049 2.732424 1.911211 8 N 5.647046 6.248664 3.002224 2.942171 2.498029 9 N 2.565246 5.581113 5.366540 4.210343 5.167053 10 N 9.353566 11.627968 12.291256 11.761192 12.731096 11 C 6.837585 6.603643 4.481077 4.000661 3.137580 12 C 6.916970 6.869701 3.033587 4.242098 3.745211 13 C 4.691988 6.167897 2.825695 2.417252 2.487115 14 C 3.364026 4.922730 3.009776 1.378315 1.908321 15 C 3.699725 3.699450 2.430753 2.481631 2.939048 16 C 3.571885 2.339567 3.598374 2.810004 3.173084 17 C 4.644877 1.341318 3.985919 4.142213 4.411903 18 C 5.543308 2.409161 3.564547 5.053646 5.364143 19 C 5.755693 3.570743 2.342518 4.854848 5.132317 20 C 5.106920 4.063423 1.350140 3.806191 4.073232 21 C 2.870179 4.853062 3.291928 2.403288 3.211422 22 C 1.743164 4.982884 4.706430 2.913490 3.872708 23 C 1.714796 5.952339 7.092533 4.522970 5.442578 24 C 2.541794 6.093983 6.684743 4.951212 5.918333 25 C 3.988295 7.099194 7.731718 6.407230 7.376797 26 C 4.704482 8.049856 9.075059 7.369768 8.329180 27 C 6.079422 9.112563 10.115332 8.704241 9.669395 28 C 6.765591 9.334207 9.993110 9.178151 10.148439 29 C 6.298541 8.538736 8.797065 8.434305 9.392363 30 C 4.982517 7.395650 7.585785 7.050192 8.007154 31 C 8.196224 10.585730 11.248451 10.605996 11.576114 32 H 7.345391 6.880551 5.439768 4.578383 3.632521 33 H 7.428039 7.348111 2.790900 4.937271 4.592434 34 H 3.011830 2.595336 4.470058 2.425111 2.784230 35 H 6.134967 2.690206 4.493784 6.012441 6.377663 36 H 3.738486 5.598393 3.101361 3.329677 4.061052 37 H 2.447717 6.544568 8.126055 5.294588 6.159357 38 H 4.431492 8.134919 9.420082 7.222394 8.152836 39 H 6.776366 9.916749 11.133685 9.494438 10.448818 40 H 7.122661 8.962826 8.929664 9.052424 9.990922 41 H 4.919156 6.912869 6.653043 6.605934 7.532578 42 H 5.284100 6.522299 2.312415 3.355026 3.522661 43 H 4.703246 6.990298 3.873571 2.601544 2.703994 6 7 8 9 10 6 N 0.000000 7 N 2.249317 0.000000 8 N 2.185521 1.355819 0.000000 9 N 8.195220 6.620841 6.150906 0.000000 10 N 15.701815 14.236604 13.678018 7.618132 0.000000 11 C 1.354958 1.320770 2.093598 7.820936 15.426679 12 C 1.322492 2.200329 1.340765 7.206651 14.617956 13 C 3.609061 2.433078 1.452757 4.900110 12.347309 14 C 4.479706 2.871705 2.438436 3.781199 11.383053 15 C 4.949951 3.755529 3.301320 3.600146 10.970289 16 C 5.587412 4.257180 4.232808 4.008308 11.100797 17 C 6.235748 5.254245 5.202946 4.752452 11.256930 18 C 6.542511 5.941953 5.588689 4.973000 11.048589 19 C 5.770073 5.419535 4.803505 4.951830 11.302059 20 C 4.816058 4.304636 3.570680 4.497681 11.427944 21 C 5.790299 4.338348 3.767034 2.409008 9.954016 22 C 7.090417 5.392375 5.047318 1.301320 8.877197 23 C 9.192985 7.247435 7.180437 2.307779 7.766735 24 C 9.308607 7.562789 7.255335 1.377734 6.865044 25 C 10.639910 8.977024 8.583944 2.459772 5.389483 26 C 11.811059 10.029359 9.737882 3.737844 4.831666 27 C 13.048531 11.332985 10.975233 4.877042 3.509643 28 C 13.232201 11.689369 11.190663 5.074770 2.594885 29 C 12.206423 10.809098 10.210107 4.229110 3.509612 30 C 10.878157 9.436141 8.871083 2.845908 4.832045 31 C 14.592817 13.095883 12.561056 6.476408 1.159841 32 H 2.152179 2.101212 3.134620 8.572609 16.180798 33 H 2.150942 3.228734 2.129414 7.359154 14.545782 34 H 5.854739 4.204661 4.462114 4.141822 11.241453 35 H 7.595072 7.025019 6.667529 5.353874 10.706239 36 H 6.044979 4.886022 4.043941 2.564378 9.716516 37 H 10.050587 8.023803 8.072670 3.350592 7.728531 38 H 11.845628 9.936164 9.777382 4.092022 5.633335 39 H 13.953852 12.165950 11.871508 5.839617 3.492295 40 H 12.529947 11.289253 10.592386 4.862149 3.492057 41 H 10.108894 8.818372 8.156283 2.478832 5.648310 42 H 3.935407 3.309301 2.069380 4.957512 12.143995 43 H 4.151742 2.790354 2.083443 5.097988 12.422221 11 12 13 14 15 11 C 0.000000 12 C 2.095733 0.000000 13 C 3.483053 2.538381 0.000000 14 C 4.057535 3.616640 1.517846 0.000000 15 C 4.684939 4.146807 2.691205 1.562092 0.000000 16 C 5.088606 5.077178 3.904957 2.592180 1.484417 17 C 5.868489 5.817858 5.014021 3.831681 2.457925 18 C 6.468469 5.983931 5.331267 4.370897 2.815975 19 C 5.916290 5.054049 4.525167 3.878294 2.420356 20 C 4.933120 3.956637 3.197494 2.686403 1.474760 21 C 5.488084 4.805997 2.597762 1.472348 1.579719 22 C 6.614183 6.185186 3.880142 2.622820 2.679942 23 C 8.501459 8.412098 6.083563 4.797770 4.887852 24 C 8.800090 8.389969 6.035475 4.838274 4.729970 25 C 10.202769 9.663209 7.313951 6.192209 5.965624 26 C 11.282199 10.875351 8.478652 7.334809 7.200601 27 C 12.576721 12.070258 9.685205 8.585627 8.372637 28 C 12.894382 12.186168 9.876840 8.854071 8.502053 29 C 11.970531 11.125060 8.903943 7.941481 7.493236 30 C 10.605399 9.821230 7.578826 6.572936 6.160943 31 C 14.292198 13.523769 11.236337 10.248755 9.859247 32 H 1.080382 3.140007 4.465339 4.873948 5.454482 33 H 3.153724 1.079601 2.878886 4.067612 4.454603 34 H 5.118856 5.461539 4.161064 2.758968 2.221707 35 H 7.539993 7.038951 6.354446 5.355347 3.797385 36 H 5.964561 4.908226 2.755302 2.181241 2.213296 37 H 9.271868 9.334254 7.027634 5.739529 5.863935 38 H 11.205696 10.981931 8.567082 7.388085 7.389227 39 H 13.424117 13.002843 10.591008 9.476920 9.318851 40 H 12.402519 11.410674 9.296822 8.422505 7.879610 41 H 9.936595 9.021205 6.883592 5.952402 5.438017 42 H 4.150034 2.669450 1.086552 2.178123 2.906905 43 H 3.903106 3.173889 1.092770 2.119967 3.554889 16 17 18 19 20 16 C 0.000000 17 C 1.345673 0.000000 18 C 2.413301 1.453911 0.000000 19 C 2.753706 2.368086 1.345059 0.000000 20 C 2.441294 2.735583 2.358579 1.331276 0.000000 21 C 2.638244 3.717089 4.022919 3.604806 2.645285 22 C 3.099784 4.110122 4.595357 4.538811 3.863369 23 C 4.744560 5.555480 6.253290 6.571738 6.128953 24 C 4.831712 5.519098 5.902429 6.101375 5.743020 25 C 6.079828 6.583173 6.769138 6.994612 6.795211 26 C 7.186820 7.688776 7.986504 8.310148 8.118412 27 C 8.382973 8.775070 8.936006 9.262804 9.170140 28 C 8.628046 8.906346 8.837849 9.084999 9.093734 29 C 7.740219 7.981272 7.763356 7.906333 7.941756 30 C 6.428354 6.772159 6.654328 6.772827 6.707030 31 C 9.988068 10.191872 10.038075 10.289648 10.369636 32 H 5.619820 6.331494 7.061249 6.658316 5.776549 33 H 5.554831 6.202241 6.121943 5.022342 3.974638 34 H 1.082218 2.111192 3.400117 3.835529 3.427433 35 H 3.304453 2.194199 1.088042 2.159548 3.329919 36 H 3.481101 4.373172 4.338535 3.667331 2.718334 37 H 5.570846 6.325754 7.111854 7.536502 7.137636 38 H 7.273022 7.863422 8.345707 8.722745 8.453563 39 H 9.262299 9.663141 9.896416 10.274595 10.175183 40 H 8.209149 8.351775 7.948132 8.014837 8.138967 41 H 5.845663 6.154219 5.881923 5.873394 5.823306 42 H 4.313988 5.263766 5.283570 4.274150 2.973657 43 H 4.686378 5.893982 6.303437 5.549724 4.227224 21 22 23 24 25 21 C 0.000000 22 C 1.477227 0.000000 23 C 3.891804 2.426360 0.000000 24 C 3.613698 2.218443 1.367073 0.000000 25 C 4.864926 3.589370 2.539041 1.475713 0.000000 26 C 6.094860 4.722312 3.027223 2.508106 1.400560 27 C 7.279850 5.974433 4.408418 3.779041 2.421642 28 C 7.451036 6.309721 5.208868 4.270184 2.794599 29 C 6.490847 5.521188 4.950221 3.765007 2.421813 30 C 5.131668 4.136777 3.768941 2.486547 1.400509 31 C 8.828885 7.727447 6.619763 5.705214 4.229642 32 H 6.313410 7.327010 9.041920 9.463000 10.895612 33 H 5.025973 6.474461 8.807499 8.623463 9.801529 34 H 2.973891 3.101212 4.337779 4.728647 6.068764 35 H 4.828640 5.199257 6.600742 6.158256 6.830835 36 H 1.085077 2.126323 4.479729 3.906581 4.940739 37 H 4.934935 3.485723 1.080174 2.210534 2.942077 38 H 6.290150 4.841919 2.735077 2.737543 2.162531 39 H 8.221269 6.866274 5.069507 4.652861 3.404410 40 H 6.951614 6.157025 5.890202 4.632890 3.404870 41 H 4.481615 3.742708 4.035591 2.678839 2.147614 42 H 2.761461 4.154367 6.490309 6.213560 7.359636 43 H 3.066430 4.092460 6.071447 6.112855 7.388911 26 27 28 29 30 26 C 0.000000 27 C 1.385138 0.000000 28 C 2.408108 1.400020 0.000000 29 C 2.788134 2.425791 1.399279 0.000000 30 C 2.413553 2.788245 2.408001 1.385586 0.000000 31 C 3.719701 2.453939 1.435044 2.454469 3.720431 32 H 11.915488 13.237287 13.625849 12.753537 11.377958 33 H 11.068993 12.195103 12.194515 11.062843 9.814302 34 H 7.031501 8.300330 8.718313 7.973083 6.642861 35 H 8.001053 8.829147 8.640049 7.576815 6.599351 36 H 6.247258 7.314208 7.311083 6.236820 4.949992 37 H 2.919557 4.249757 5.281119 5.302857 4.304422 38 H 1.084355 2.131033 3.384855 3.872337 3.402363 39 H 2.146601 1.084023 2.157480 3.407751 3.872252 40 H 3.872329 3.407854 2.156660 1.084202 2.147332 41 H 3.392688 3.871455 3.392600 2.144681 1.083251 42 H 8.603689 9.721088 9.761738 8.690622 7.426239 43 H 8.458980 9.677822 9.952097 9.066657 7.756364 31 32 33 34 35 31 C 0.000000 32 H 15.037247 0.000000 33 H 13.484085 4.169353 0.000000 34 H 10.109290 5.514080 6.086661 0.000000 35 H 9.751887 8.105179 7.122617 4.191748 0.000000 36 H 8.628048 6.887350 4.896273 3.984819 5.072929 37 H 6.620509 9.732858 9.784096 5.037027 7.399308 38 H 4.582951 11.767426 11.270799 6.956950 8.431765 39 H 2.675381 14.046305 13.165208 9.099008 9.776853 40 H 2.676125 13.228842 11.253174 8.563198 7.687885 41 H 4.596390 10.755120 8.946157 6.211554 5.860161 42 H 11.067633 5.199246 2.577891 4.784109 6.251493 43 H 11.311381 4.809890 3.530090 4.757196 7.305506 36 37 38 39 40 36 H 0.000000 37 H 5.552735 0.000000 38 H 6.589027 2.274086 0.000000 39 H 8.305694 4.702765 2.454066 0.000000 40 H 6.565198 6.321254 4.956502 4.302854 0.000000 41 H 4.166932 4.776669 4.296053 4.955467 2.476125 42 H 2.497401 7.497985 8.821142 10.677828 8.965890 43 H 3.203900 6.952633 8.471085 10.531219 9.519348 41 42 43 41 H 0.000000 42 H 6.629745 0.000000 43 H 7.156055 1.776351 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3231068 0.0641090 0.0618186 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.3157422045 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.2816631182 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.011965 -0.004558 0.003711 Rot= 1.000000 0.000103 -0.000099 -0.000586 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1238 350. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 469. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1238 350. Error on total polarization charges = 0.00910 SCF Done: E(RwB97XD) = -1754.31255151 A.U. after 12 cycles NFock= 12 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 0.000535276 -0.000478208 0.000120059 2 9 -0.000695206 -0.000400193 0.000017112 3 9 -0.000265817 -0.000880073 0.000252673 4 8 0.000116419 0.000211429 0.000938462 5 1 -0.000056056 0.000149648 -0.000214678 6 7 0.000487239 0.000423404 -0.001564980 7 7 -0.000417695 0.000195585 0.000739952 8 7 0.000105863 -0.000854761 -0.001371565 9 7 -0.000002554 0.000088558 0.000625649 10 7 -0.000040636 -0.000004156 0.000121086 11 6 0.000957174 0.001294672 0.001242676 12 6 -0.001002278 -0.000768110 0.000240407 13 6 -0.000618868 0.000039209 -0.000102982 14 6 0.000310711 -0.001408802 0.000432955 15 6 -0.000538239 0.002344085 -0.001144267 16 6 0.000143149 -0.000525863 0.000017271 17 6 0.000917443 0.001208107 0.000396635 18 6 -0.000817747 -0.001957308 -0.000376551 19 6 0.000323321 0.003247360 0.000006852 20 6 0.000833579 -0.002395769 0.000391902 21 6 0.000200409 -0.000807967 0.000418651 22 6 -0.000741152 -0.000264152 -0.000163436 23 6 -0.000229061 0.000354278 -0.000400966 24 6 0.000484983 0.000245485 -0.000077609 25 6 0.000022751 0.000357423 0.000012043 26 6 0.000094503 -0.000043849 -0.000238894 27 6 -0.000059645 0.000306603 0.000319842 28 6 0.000014970 -0.000298844 -0.000201935 29 6 -0.000142563 0.000200519 0.000415841 30 6 0.000011927 -0.000617330 -0.000284500 31 6 0.000022398 0.000126138 -0.000000927 32 1 0.000059362 0.000135031 0.000117640 33 1 -0.000034166 0.000011002 -0.000056804 34 1 -0.000012900 0.000115198 -0.000120428 35 1 0.000010349 0.000064204 -0.000113277 36 1 0.000002280 0.000094776 -0.000194229 37 1 0.000021513 -0.000011535 -0.000205464 38 1 -0.000002239 0.000049451 0.000030104 39 1 0.000019490 0.000041774 -0.000022067 40 1 -0.000010543 -0.000082361 -0.000013958 41 1 0.000009392 0.000027302 -0.000041183 42 1 -0.000157321 0.000338445 -0.000129770 43 1 0.000140185 0.000129596 0.000182657 ------------------------------------------------------------------- Cartesian Forces: Max 0.003247360 RMS 0.000645490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001938435 RMS 0.000440397 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= -1.73D-04 DEPred=-2.33D-04 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 8.25D-02 DXNew= 5.0454D-01 2.4758D-01 Trust test= 7.42D-01 RLast= 8.25D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00514 0.01000 0.01069 0.01089 0.01213 Eigenvalues --- 0.01434 0.01563 0.01612 0.01612 0.01643 Eigenvalues --- 0.01715 0.01770 0.01787 0.01870 0.01974 Eigenvalues --- 0.02023 0.02097 0.02102 0.02105 0.02152 Eigenvalues --- 0.02158 0.02175 0.02187 0.02188 0.02212 Eigenvalues --- 0.02213 0.02217 0.02286 0.02382 0.02482 Eigenvalues --- 0.02496 0.02520 0.02538 0.02559 0.02587 Eigenvalues --- 0.02712 0.02836 0.04537 0.04561 0.05100 Eigenvalues --- 0.05639 0.09130 0.09168 0.11232 0.12594 Eigenvalues --- 0.14411 0.15748 0.15889 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16063 0.17677 0.19401 0.20512 0.21290 Eigenvalues --- 0.22021 0.22141 0.22636 0.22952 0.23276 Eigenvalues --- 0.23463 0.23809 0.23960 0.24165 0.24484 Eigenvalues --- 0.24629 0.24900 0.24964 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.30094 0.30517 0.30550 Eigenvalues --- 0.31350 0.32599 0.33327 0.34064 0.34734 Eigenvalues --- 0.34906 0.34992 0.35071 0.35209 0.35317 Eigenvalues --- 0.35397 0.35419 0.35461 0.35575 0.35722 Eigenvalues --- 0.35894 0.35948 0.35967 0.36769 0.37967 Eigenvalues --- 0.40249 0.41924 0.42534 0.45718 0.45976 Eigenvalues --- 0.46748 0.46814 0.47938 0.48306 0.49281 Eigenvalues --- 0.49731 0.50046 0.51599 0.52488 0.54110 Eigenvalues --- 0.54811 0.55349 0.56848 0.58039 0.60551 Eigenvalues --- 0.62257 0.64178 1.28148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.99646161D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.19089 -0.19089 Iteration 1 RMS(Cart)= 0.02443191 RMS(Int)= 0.00012487 Iteration 2 RMS(Cart)= 0.00029680 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29410 -0.00010 -0.00004 -0.00024 -0.00028 3.29383 R2 3.24050 -0.00010 -0.00038 -0.00065 -0.00103 3.23947 R3 2.53472 0.00076 0.00078 0.00185 0.00262 2.53735 R4 2.55140 -0.00054 -0.00068 -0.00148 -0.00217 2.54923 R5 1.84776 0.00016 -0.00109 -0.00085 -0.00194 1.84582 R6 2.60464 -0.00046 -0.00005 -0.00080 -0.00084 2.60379 R7 2.56050 -0.00029 0.00064 0.00026 0.00090 2.56140 R8 2.49915 -0.00025 0.00118 0.00087 0.00205 2.50120 R9 2.56213 -0.00138 0.00022 -0.00187 -0.00165 2.56048 R10 2.49589 0.00029 -0.00023 0.00015 -0.00008 2.49581 R11 2.53368 -0.00001 -0.00083 -0.00088 -0.00171 2.53197 R12 2.74531 0.00062 0.00032 0.00164 0.00196 2.74728 R13 2.45914 0.00031 0.00033 0.00072 0.00105 2.46019 R14 2.60354 -0.00055 0.00061 -0.00028 0.00034 2.60388 R15 2.19178 0.00012 0.00019 0.00027 0.00046 2.19224 R16 2.04163 -0.00019 -0.00007 -0.00049 -0.00057 2.04106 R17 2.04015 -0.00002 -0.00019 -0.00024 -0.00042 2.03973 R18 2.86831 -0.00007 -0.00008 -0.00026 -0.00034 2.86798 R19 2.05329 0.00022 -0.00039 0.00010 -0.00029 2.05300 R20 2.06504 0.00007 -0.00057 -0.00042 -0.00100 2.06404 R21 2.95193 -0.00032 0.00116 0.00147 0.00263 2.95456 R22 2.78233 -0.00005 -0.00071 -0.00122 -0.00192 2.78041 R23 2.80514 -0.00041 -0.00063 -0.00194 -0.00258 2.80257 R24 2.78689 -0.00155 -0.00043 -0.00418 -0.00460 2.78229 R25 2.98524 0.00088 0.00034 0.00233 0.00267 2.98791 R26 2.54295 -0.00003 -0.00002 -0.00011 -0.00013 2.54282 R27 2.04510 -0.00012 -0.00008 -0.00034 -0.00043 2.04467 R28 2.74749 -0.00048 -0.00044 -0.00121 -0.00165 2.74585 R29 2.54179 0.00131 0.00074 0.00278 0.00352 2.54531 R30 2.05610 -0.00001 -0.00015 -0.00017 -0.00032 2.05578 R31 2.51575 0.00162 0.00081 0.00303 0.00385 2.51960 R32 2.79155 -0.00001 0.00005 0.00002 0.00006 2.79162 R33 2.05050 -0.00000 -0.00031 -0.00032 -0.00063 2.04986 R34 2.58339 0.00023 -0.00006 0.00027 0.00021 2.58360 R35 2.04123 -0.00009 -0.00018 -0.00039 -0.00057 2.04066 R36 2.78869 0.00013 0.00006 0.00035 0.00041 2.78910 R37 2.64667 0.00001 0.00033 0.00035 0.00068 2.64736 R38 2.64658 -0.00039 0.00042 -0.00026 0.00016 2.64674 R39 2.61753 0.00033 -0.00020 0.00035 0.00015 2.61768 R40 2.04913 -0.00005 -0.00037 -0.00049 -0.00086 2.04827 R41 2.64565 -0.00026 0.00036 -0.00008 0.00028 2.64594 R42 2.04851 -0.00005 -0.00026 -0.00037 -0.00063 2.04788 R43 2.64425 -0.00013 0.00024 0.00001 0.00026 2.64451 R44 2.71184 0.00016 -0.00037 -0.00006 -0.00043 2.71141 R45 2.61838 0.00038 -0.00024 0.00040 0.00016 2.61853 R46 2.04885 -0.00008 -0.00022 -0.00041 -0.00064 2.04821 R47 2.04705 0.00005 -0.00025 -0.00014 -0.00039 2.04665 A1 1.55542 -0.00040 0.00088 -0.00038 0.00048 1.55590 A2 1.86665 -0.00027 0.00006 -0.00127 -0.00121 1.86543 A3 1.79798 -0.00156 0.00118 -0.00391 -0.00273 1.79525 A4 1.79621 -0.00086 0.00102 -0.00205 -0.00103 1.79518 A5 1.90878 0.00022 0.00037 0.00078 0.00114 1.90992 A6 2.09482 0.00069 0.00016 0.00248 0.00263 2.09745 A7 2.27942 -0.00091 -0.00052 -0.00332 -0.00384 2.27558 A8 1.95076 -0.00019 -0.00009 -0.00072 -0.00082 1.94994 A9 1.99681 0.00138 -0.00158 0.00337 0.00179 1.99860 A10 2.16074 -0.00071 0.00108 -0.00149 -0.00041 2.16032 A11 2.12563 -0.00067 0.00050 -0.00187 -0.00137 2.12426 A12 1.92496 0.00083 -0.00099 0.00184 0.00084 1.92580 A13 2.21373 -0.00046 0.00102 -0.00065 0.00036 2.21409 A14 2.14449 -0.00036 -0.00002 -0.00117 -0.00120 2.14329 A15 1.92548 0.00119 -0.00113 0.00340 0.00226 1.92774 A16 1.89018 -0.00069 0.00094 -0.00517 -0.00423 1.88595 A17 1.90320 0.00000 0.00019 0.00463 0.00481 1.90801 A18 1.96268 -0.00055 0.00092 -0.00414 -0.00322 1.95946 A19 1.87583 -0.00012 -0.00040 0.00245 0.00204 1.87786 A20 1.90578 0.00018 -0.00056 -0.00084 -0.00139 1.90438 A21 1.97342 0.00097 0.00039 0.00510 0.00548 1.97891 A22 2.00681 0.00057 -0.00204 0.00172 -0.00031 2.00650 A23 2.00521 -0.00031 0.00069 -0.00064 0.00005 2.00526 A24 2.12575 -0.00160 0.00101 -0.00875 -0.00773 2.11802 A25 2.10525 -0.00048 -0.00029 -0.00085 -0.00115 2.10410 A26 2.03487 0.00045 -0.00039 0.00250 0.00210 2.03697 A27 2.17084 -0.00085 0.00147 -0.00648 -0.00500 2.16584 A28 1.94037 0.00037 -0.00023 0.00143 0.00119 1.94155 A29 2.07392 0.00002 -0.00069 0.00053 -0.00016 2.07376 A30 2.09375 -0.00015 0.00024 0.00199 0.00223 2.09598 A31 2.10295 -0.00037 0.00025 -0.00183 -0.00158 2.10137 A32 2.07824 0.00025 -0.00043 0.00096 0.00053 2.07877 A33 2.10186 0.00012 0.00017 0.00089 0.00106 2.10293 A34 2.11325 -0.00044 -0.00005 -0.00150 -0.00155 2.11170 A35 2.07699 -0.00000 -0.00002 -0.00005 -0.00008 2.07691 A36 2.07761 0.00046 0.00023 0.00175 0.00198 2.07959 A37 2.01613 0.00056 0.00026 0.00314 0.00338 2.01952 A38 2.07079 -0.00022 0.00012 -0.00099 -0.00089 2.06991 A39 2.17824 -0.00034 0.00022 -0.00142 -0.00121 2.17703 A40 2.15708 -0.00194 -0.00111 -0.00668 -0.00778 2.14930 A41 2.07124 -0.00152 0.00061 -0.00442 -0.00382 2.06743 A42 2.12513 0.00046 -0.00116 0.00010 -0.00107 2.12406 A43 2.07905 0.00106 0.00086 0.00407 0.00493 2.08399 A44 2.19127 0.00063 -0.00010 0.00039 0.00029 2.19156 A45 2.02874 -0.00062 -0.00078 -0.00060 -0.00139 2.02735 A46 2.13719 0.00092 -0.00120 0.00011 -0.00109 2.13610 A47 1.93644 -0.00089 0.00055 -0.00246 -0.00190 1.93454 A48 1.94160 0.00006 0.00076 0.00119 0.00195 1.94355 A49 1.99043 0.00036 -0.00062 0.00059 -0.00005 1.99038 A50 2.19671 -0.00007 -0.00008 -0.00036 -0.00044 2.19627 A51 2.09600 -0.00029 0.00070 -0.00028 0.00042 2.09642 A52 1.93072 0.00035 -0.00070 0.00044 -0.00028 1.93044 A53 2.10432 -0.00035 0.00003 -0.00139 -0.00136 2.10295 A54 2.24808 0.00001 0.00067 0.00104 0.00170 2.24978 A55 1.99744 -0.00012 0.00054 0.00002 0.00055 1.99799 A56 2.07785 -0.00011 0.00034 0.00004 0.00038 2.07823 A57 2.20788 0.00023 -0.00088 -0.00009 -0.00096 2.20691 A58 2.11816 0.00021 -0.00073 -0.00007 -0.00080 2.11735 A59 2.08799 -0.00009 0.00030 0.00002 0.00032 2.08831 A60 2.07704 -0.00011 0.00043 0.00005 0.00048 2.07753 A61 2.10760 0.00005 -0.00027 -0.00010 -0.00037 2.10724 A62 2.10218 0.00000 0.00046 0.00050 0.00096 2.10314 A63 2.07334 -0.00005 -0.00019 -0.00040 -0.00059 2.07275 A64 2.08878 0.00001 -0.00046 -0.00040 -0.00086 2.08791 A65 2.09927 0.00001 -0.00044 -0.00037 -0.00081 2.09846 A66 2.09512 -0.00003 0.00090 0.00078 0.00167 2.09679 A67 2.09658 -0.00004 0.00099 0.00086 0.00185 2.09843 A68 2.09248 0.00006 -0.00039 -0.00020 -0.00059 2.09189 A69 2.09413 -0.00002 -0.00060 -0.00066 -0.00127 2.09286 A70 2.08899 -0.00000 -0.00077 -0.00081 -0.00158 2.08741 A71 2.09463 0.00000 0.00096 0.00098 0.00194 2.09656 A72 2.09957 0.00000 -0.00019 -0.00017 -0.00036 2.09921 A73 2.10735 0.00010 0.00007 0.00040 0.00047 2.10782 A74 2.07935 -0.00005 0.00071 0.00053 0.00125 2.08059 A75 2.09649 -0.00005 -0.00078 -0.00093 -0.00171 2.09477 A76 3.14277 -0.00011 0.00039 -0.00517 -0.00479 3.13798 A77 3.14144 0.00001 -0.00005 0.00055 0.00050 3.14194 D1 0.00212 0.00031 -0.00169 0.01218 0.01049 0.01260 D2 3.13341 0.00018 -0.00115 0.00562 0.00448 3.13789 D3 -0.00374 -0.00029 0.00155 -0.01169 -0.01014 -0.01388 D4 3.12606 -0.00012 0.00131 -0.00452 -0.00322 3.12284 D5 -0.84267 0.00015 0.00015 -0.00069 -0.00053 -0.84320 D6 1.70768 -0.00051 -0.00041 -0.00666 -0.00706 1.70062 D7 2.92907 0.00008 -0.00081 -0.00533 -0.00615 2.92292 D8 -0.00837 0.00003 0.00005 0.00136 0.00141 -0.00696 D9 3.13570 -0.00007 0.00039 -0.00232 -0.00192 3.13378 D10 0.00466 0.00011 -0.00076 0.00309 0.00233 0.00699 D11 -3.13301 -0.00002 -0.00193 -0.00247 -0.00442 -3.13743 D12 -0.00499 0.00022 -0.00110 0.00673 0.00562 0.00063 D13 3.11920 0.00012 -0.00078 0.00314 0.00234 3.12154 D14 0.00839 -0.00015 0.00065 -0.00502 -0.00437 0.00402 D15 -3.13562 -0.00005 0.00031 -0.00143 -0.00112 -3.13674 D16 0.00014 -0.00021 0.00122 -0.00642 -0.00520 -0.00507 D17 3.13799 -0.00009 0.00235 -0.00112 0.00122 3.13922 D18 -3.12162 -0.00012 0.00085 -0.00241 -0.00158 -3.12319 D19 0.01624 0.00000 0.00197 0.00289 0.00485 0.02109 D20 -0.84266 -0.00031 0.00364 -0.00308 0.00055 -0.84210 D21 -2.99755 0.00007 0.00259 0.00331 0.00590 -2.99165 D22 1.21364 0.00025 0.00261 0.00468 0.00729 1.22093 D23 2.27732 -0.00041 0.00405 -0.00747 -0.00343 2.27389 D24 0.12242 -0.00004 0.00300 -0.00108 0.00192 0.12434 D25 -1.94957 0.00015 0.00302 0.00029 0.00331 -1.94626 D26 0.00014 -0.00024 0.00133 -0.00903 -0.00769 -0.00755 D27 -3.13180 -0.00011 0.00083 -0.00289 -0.00206 -3.13386 D28 -0.00318 0.00000 -0.00009 -0.00034 -0.00043 -0.00361 D29 -3.13809 0.00009 -0.00077 0.00367 0.00289 -3.13520 D30 1.16188 0.00047 -0.00065 0.02201 0.02136 1.18324 D31 -1.34312 0.00027 0.00112 0.02398 0.02511 -1.31801 D32 -2.64993 0.00065 0.00079 0.02722 0.02801 -2.62191 D33 -3.00911 0.00005 0.00039 0.01498 0.01537 -2.99374 D34 0.76908 -0.00015 0.00216 0.01696 0.01912 0.78819 D35 -0.53773 0.00024 0.00183 0.02019 0.02202 -0.51571 D36 -0.91120 -0.00014 0.00000 0.01305 0.01304 -0.89815 D37 2.86699 -0.00034 0.00177 0.01502 0.01679 2.88378 D38 1.56018 0.00005 0.00144 0.01826 0.01970 1.57988 D39 -0.03181 -0.00018 0.00245 -0.00010 0.00234 -0.02947 D40 -2.58514 -0.00027 0.00093 0.00418 0.00510 -2.58003 D41 2.46205 0.00014 0.00149 -0.00109 0.00041 2.46246 D42 -0.09127 0.00005 -0.00004 0.00320 0.00317 -0.08810 D43 0.08220 -0.00014 0.00147 -0.00238 -0.00092 0.08128 D44 2.66665 -0.00003 0.00143 0.00000 0.00143 2.66807 D45 -2.37784 -0.00078 0.00012 -0.00971 -0.00959 -2.38743 D46 0.20661 -0.00067 0.00008 -0.00733 -0.00724 0.19936 D47 -2.93347 0.00025 -0.00117 0.00601 0.00485 -2.92861 D48 0.22581 0.00019 -0.00134 0.00508 0.00374 0.22955 D49 -0.30527 -0.00008 0.00074 -0.00043 0.00032 -0.30495 D50 2.85400 -0.00014 0.00057 -0.00136 -0.00079 2.85321 D51 2.23495 0.00023 -0.00019 0.00629 0.00611 2.24105 D52 -0.88896 0.00017 -0.00037 0.00536 0.00499 -0.88397 D53 0.11394 0.00027 -0.00120 -0.00113 -0.00232 0.11162 D54 3.12436 0.00027 0.00122 -0.00323 -0.00200 3.12236 D55 -2.46650 0.00013 -0.00256 0.00247 -0.00010 -2.46660 D56 0.54392 0.00013 -0.00015 0.00037 0.00023 0.54414 D57 1.28419 -0.00025 -0.00125 -0.00376 -0.00503 1.27916 D58 -1.98858 -0.00025 0.00116 -0.00586 -0.00470 -1.99328 D59 -0.20706 0.00016 -0.00079 0.00185 0.00107 -0.20600 D60 -2.55785 0.00012 -0.00136 0.00287 0.00151 -2.55634 D61 2.27977 0.00069 -0.00201 0.00891 0.00691 2.28668 D62 -0.07101 0.00064 -0.00258 0.00993 0.00735 -0.06366 D63 3.13195 0.00009 -0.00142 0.00184 0.00042 3.13237 D64 -0.19879 0.00018 -0.00046 0.00307 0.00260 -0.19619 D65 -0.02756 0.00015 -0.00125 0.00279 0.00154 -0.02603 D66 2.92488 0.00024 -0.00029 0.00401 0.00372 2.92860 D67 -2.81620 -0.00008 0.00070 -0.00287 -0.00217 -2.81837 D68 0.51837 -0.00007 -0.00235 -0.00660 -0.00896 0.50941 D69 0.51057 -0.00013 -0.00023 -0.00391 -0.00415 0.50643 D70 -2.43805 -0.00011 -0.00328 -0.00764 -0.01093 -2.44898 D71 -0.27509 0.00007 0.00078 0.00334 0.00411 -0.27099 D72 2.66007 0.00008 0.00403 0.00743 0.01145 2.67152 D73 2.74248 -0.00012 0.00205 -0.00373 -0.00168 2.74080 D74 -0.26373 0.00003 -0.00060 -0.00122 -0.00182 -0.26555 D75 -0.10296 -0.00001 -0.00011 0.01109 0.01098 -0.09198 D76 3.02776 -0.00014 0.00046 0.00418 0.00464 3.03239 D77 1.22372 0.00041 -0.00016 0.01173 0.01156 1.23529 D78 -1.92874 0.00027 0.00041 0.00481 0.00522 -1.92353 D79 -2.71069 0.00009 0.00033 0.00928 0.00961 -2.70108 D80 0.42003 -0.00005 0.00090 0.00236 0.00326 0.42329 D81 0.00473 0.00023 -0.00119 0.00948 0.00829 0.01302 D82 3.13905 0.00014 -0.00044 0.00512 0.00469 -3.13944 D83 -3.12384 0.00004 -0.00091 0.00157 0.00066 -3.12318 D84 0.01049 -0.00005 -0.00016 -0.00278 -0.00295 0.00754 D85 -2.95892 -0.00004 0.00032 -0.00159 -0.00127 -2.96019 D86 0.18354 -0.00004 0.00032 -0.00188 -0.00155 0.18199 D87 0.19024 0.00006 -0.00046 0.00295 0.00249 0.19272 D88 -2.95049 0.00005 -0.00046 0.00266 0.00220 -2.94829 D89 -3.13232 -0.00001 -0.00014 -0.00044 -0.00058 -3.13290 D90 0.02125 -0.00000 -0.00045 -0.00064 -0.00110 0.02015 D91 0.00841 -0.00000 -0.00014 -0.00015 -0.00030 0.00811 D92 -3.12120 0.00000 -0.00046 -0.00036 -0.00082 -3.12202 D93 3.13438 0.00000 0.00021 0.00032 0.00053 3.13491 D94 -0.00639 0.00001 0.00032 0.00070 0.00102 -0.00537 D95 -0.00637 -0.00000 0.00022 0.00004 0.00025 -0.00611 D96 3.13605 0.00000 0.00033 0.00041 0.00074 3.13679 D97 -0.00463 0.00000 -0.00003 0.00005 0.00003 -0.00460 D98 -3.14034 0.00000 -0.00010 0.00007 -0.00003 -3.14037 D99 3.12518 -0.00000 0.00029 0.00026 0.00055 3.12573 D100 -0.01053 0.00000 0.00022 0.00027 0.00049 -0.01004 D101 -0.00128 0.00000 0.00013 0.00016 0.00029 -0.00099 D102 -3.13978 0.00001 0.00001 0.00024 0.00025 -3.13952 D103 3.13444 -0.00000 0.00019 0.00014 0.00034 3.13478 D104 -0.00405 0.00000 0.00008 0.00022 0.00030 -0.00375 D105 0.00329 -0.00001 -0.00006 -0.00027 -0.00033 0.00296 D106 -3.14024 0.00000 -0.00015 -0.00009 -0.00024 -3.14047 D107 -3.14140 -0.00001 0.00006 -0.00035 -0.00029 3.14149 D108 -0.00175 -0.00000 -0.00003 -0.00016 -0.00020 -0.00194 D109 0.00059 0.00001 -0.00012 0.00017 0.00006 0.00064 D110 3.14134 0.00000 -0.00023 -0.00020 -0.00043 3.14091 D111 -3.13907 0.00000 -0.00003 -0.00001 -0.00004 -3.13911 D112 0.00169 -0.00001 -0.00014 -0.00039 -0.00053 0.00116 Item Value Threshold Converged? Maximum Force 0.001938 0.000002 NO RMS Force 0.000440 0.000001 NO Maximum Displacement 0.145369 0.000006 NO RMS Displacement 0.024425 0.000004 NO Predicted change in Energy=-1.005211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.663192 5.273849 7.284867 2 9 0 -1.122969 8.007690 3.901180 3 9 0 3.878059 9.682273 3.907275 4 8 0 3.111907 5.634524 4.853005 5 1 0 3.308112 5.402791 3.924635 6 7 0 5.291633 7.466038 0.947282 7 7 0 4.407190 6.038224 2.445949 8 7 0 4.985907 7.087304 3.078720 9 7 0 2.048239 7.519334 8.464440 10 7 0 -0.466318 9.382681 15.410688 11 6 0 4.614559 6.313325 1.170946 12 6 0 5.502254 7.926040 2.170350 13 6 0 4.951337 7.175138 4.529449 14 6 0 3.544285 6.929035 5.042238 15 6 0 2.431667 8.020755 4.920936 16 6 0 1.067487 7.547514 4.582554 17 6 0 0.113048 8.424074 4.220153 18 6 0 0.353145 9.845953 4.398871 19 6 0 1.641081 10.234194 4.330430 20 6 0 2.664374 9.383616 4.414776 21 6 0 3.080745 7.561031 6.287441 22 6 0 2.299786 6.895150 7.349987 23 6 0 1.012261 5.493808 8.855399 24 6 0 1.319237 6.737272 9.333678 25 6 0 0.936395 7.290565 10.647325 26 6 0 0.387927 6.477780 11.647897 27 6 0 0.023351 7.011695 12.872987 28 6 0 0.210204 8.377921 13.115856 29 6 0 0.763188 9.200072 12.127606 30 6 0 1.121730 8.654665 10.905290 31 6 0 -0.163336 8.935616 14.383981 32 1 0 4.264376 5.660425 0.385026 33 1 0 6.013301 8.837693 2.440122 34 1 0 0.846342 6.490269 4.646089 35 1 0 -0.465587 10.472723 4.745713 36 1 0 3.716833 8.340026 6.693916 37 1 0 0.444321 4.706474 9.328335 38 1 0 0.250919 5.415715 11.480318 39 1 0 -0.399154 6.375230 13.641614 40 1 0 0.908021 10.257236 12.317844 41 1 0 1.549685 9.284785 10.135363 42 1 0 5.329176 8.152361 4.816747 43 1 0 5.597088 6.403135 4.953722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.165842 0.000000 3 F 5.978961 5.273950 0.000000 4 O 2.853562 4.946925 4.226780 0.000000 5 H 3.743467 5.140091 4.317304 0.976763 0.000000 6 N 7.624713 7.082798 3.958718 4.833251 4.129888 7 N 5.615062 6.048071 3.961634 2.763087 1.948913 8 N 5.658686 6.232328 2.940696 2.961508 2.523520 9 N 2.565513 5.578386 5.366032 4.210268 5.164965 10 N 9.351272 11.609934 12.300076 11.760827 12.728521 11 C 6.868123 6.576039 4.402243 4.034389 3.180988 12 C 6.923207 6.848067 2.956226 4.261625 3.776052 13 C 4.692454 6.163202 2.797276 2.421092 2.491427 14 C 3.362668 4.924305 2.996643 1.377868 1.906367 15 C 3.704621 3.698042 2.424913 2.482225 2.935048 16 C 3.581468 2.339686 3.593399 2.812887 3.170662 17 C 4.660401 1.342706 3.981993 4.144303 4.407257 18 C 5.563212 2.409527 3.562791 5.055011 5.357090 19 C 5.773579 3.575129 2.342594 4.857302 5.126999 20 C 5.111748 4.062132 1.348995 3.801055 4.062217 21 C 2.869759 4.854375 3.286422 2.402084 3.208200 22 C 1.743018 4.984704 4.702262 2.912669 3.869999 23 C 1.714253 5.951730 7.088016 4.521888 5.439820 24 C 2.541170 6.090186 6.683297 4.950369 5.915591 25 C 3.987668 7.089832 7.733170 6.406986 7.374502 26 C 4.702317 8.039593 9.075628 7.368969 8.326575 27 C 6.077522 9.099416 10.118041 8.703786 9.667018 28 C 6.763644 9.317975 9.997623 9.177190 10.145293 29 C 6.298997 8.523699 8.803907 8.435013 9.390672 30 C 4.983027 7.383414 7.591149 7.050689 8.005279 31 C 8.194033 10.567453 11.253966 10.604902 11.572801 32 H 7.383997 6.848101 5.360107 4.614292 3.675548 33 H 7.422667 7.331436 2.724906 4.949786 4.617400 34 H 3.018290 2.595312 4.463860 2.430617 2.786290 35 H 6.165006 2.687335 4.493891 6.018151 6.373318 36 H 3.737393 5.597634 3.097255 3.327857 4.057501 37 H 2.446083 6.542815 8.120162 5.292057 6.155171 38 H 4.429046 8.127068 9.418633 7.221801 8.150763 39 H 6.773075 9.902771 11.135010 9.492936 10.445532 40 H 7.122871 8.945703 8.938086 9.052646 9.988595 41 H 4.921973 6.902107 6.660962 6.608196 7.532270 42 H 5.274172 6.518387 2.296412 3.355160 3.527138 43 H 4.710102 6.988678 3.847448 2.603274 2.701689 6 7 8 9 10 6 N 0.000000 7 N 2.250975 0.000000 8 N 2.186306 1.354946 0.000000 9 N 8.187191 6.631785 6.150001 0.000000 10 N 15.684949 14.248541 13.677461 7.618755 0.000000 11 C 1.355434 1.320725 2.092019 7.825312 15.427460 12 C 1.323578 2.199765 1.339862 7.191049 14.596308 13 C 3.610034 2.435085 1.453796 4.902102 12.354173 14 C 4.484447 2.877302 2.441050 3.781279 11.384642 15 C 4.927173 3.736131 3.284696 3.599286 10.967591 16 C 5.573621 4.242247 4.222242 4.003961 11.089133 17 C 6.200585 5.223001 5.180210 4.751577 11.246451 18 C 6.478127 5.894742 5.551164 4.981500 11.051979 19 C 5.695165 5.367382 4.759995 4.962488 11.310983 20 C 4.754273 4.255036 3.528117 4.500549 11.432905 21 C 5.780514 4.339983 3.761641 2.409799 9.956591 22 C 7.090253 5.406021 5.049345 1.301878 8.877727 23 C 9.205489 7.273444 7.190209 2.308432 7.764107 24 C 9.308204 7.580563 7.258890 1.377912 6.864142 25 C 10.634364 8.993183 8.586247 2.460390 5.388338 26 C 11.812119 10.051047 9.743907 3.738432 4.829781 27 C 13.045446 11.352921 10.979997 4.877823 3.507318 28 C 13.218420 11.701957 11.190046 5.074566 2.594895 29 C 12.186605 10.817140 10.206737 4.230251 3.510507 30 C 10.861070 9.444599 8.868127 2.846954 4.832237 31 C 14.576050 13.107296 12.559454 6.475947 1.160083 32 H 2.152122 2.100127 3.132504 8.581593 16.186574 33 H 2.151932 3.227483 2.127724 7.331589 14.509241 34 H 5.864632 4.210059 4.466440 4.133198 11.223445 35 H 7.524215 6.978370 6.630136 5.373152 10.720536 36 H 6.022263 4.880584 4.031067 2.567585 9.724608 37 H 10.067456 8.052647 8.084061 3.351276 7.726008 38 H 11.855693 9.964032 9.787807 4.092810 5.630192 39 H 13.954246 12.188414 11.877738 5.839678 3.489828 40 H 12.501861 11.291526 10.584849 4.862605 3.495617 41 H 10.086171 8.822278 8.150629 2.481403 5.648265 42 H 3.930039 3.307614 2.067103 4.946810 12.138082 43 H 4.156275 2.799633 2.087405 5.115210 12.449527 11 12 13 14 15 11 C 0.000000 12 C 2.094674 0.000000 13 C 3.483631 2.536279 0.000000 14 C 4.063433 3.615993 1.517668 0.000000 15 C 4.662913 4.123493 2.686460 1.563485 0.000000 16 C 5.073857 5.062527 3.902023 2.593908 1.483054 17 C 5.832369 5.787337 5.006450 3.832017 2.455556 18 C 6.407700 5.930067 5.319180 4.371008 2.814987 19 C 5.847831 4.990208 4.511677 3.879812 2.423435 20 C 4.873638 3.900710 3.181309 2.681962 1.472325 21 C 5.485242 4.790342 2.595874 1.471332 1.581133 22 C 6.623990 6.176340 3.881308 2.622142 2.680423 23 C 8.526370 8.412233 6.087449 4.797001 4.886735 24 C 8.813007 8.379981 6.038584 4.837775 4.728332 25 C 10.212034 9.649352 7.318571 6.192640 5.963266 26 C 11.298583 10.866356 8.484299 7.334913 7.197893 27 C 12.589864 12.058227 9.691563 8.586293 8.369785 28 C 12.897356 12.166104 9.881873 8.854302 8.498187 29 C 11.967238 11.100849 8.909149 7.943208 7.490708 30 C 10.603734 9.798931 7.583287 6.574340 6.158756 31 C 14.292971 13.501516 11.241485 10.248951 9.854961 32 H 1.080082 3.138907 4.465705 4.880321 5.431801 33 H 3.152732 1.079377 2.873524 4.063253 4.432824 34 H 5.129073 5.465184 4.163368 2.761946 2.220626 35 H 7.475790 6.980918 6.345384 5.359546 3.799597 36 H 5.951187 4.880754 2.750614 2.179153 2.212926 37 H 9.301390 9.337293 7.031131 5.737611 5.861669 38 H 11.230771 10.979698 8.573452 7.388184 7.386975 39 H 13.440934 12.993134 10.597130 9.476638 9.315123 40 H 12.391376 11.380382 9.300905 8.423850 7.876395 41 H 9.928938 8.995023 6.888260 5.955494 5.437455 42 H 4.145430 2.661690 1.086400 2.175594 2.902366 43 H 3.909325 3.174176 1.092241 2.120945 3.554948 16 17 18 19 20 16 C 0.000000 17 C 1.345602 0.000000 18 C 2.413885 1.453040 0.000000 19 C 2.758773 2.371409 1.346921 0.000000 20 C 2.439153 2.732738 2.357072 1.333314 0.000000 21 C 2.638187 3.718298 4.028320 3.612247 2.646139 22 C 3.098843 4.112820 4.604968 4.549817 3.865340 23 C 4.741093 5.557027 6.263884 6.583466 6.130189 24 C 4.826287 5.518000 5.911814 6.112654 5.745270 25 C 6.071626 6.578090 6.775939 7.004620 6.797899 26 C 7.178106 7.683424 7.993383 8.320239 8.120599 27 C 8.373088 8.767804 8.941612 9.272370 9.172913 28 C 8.616365 8.896353 8.840892 9.092683 9.096327 29 C 7.729900 7.971992 7.766507 7.914295 7.945813 30 C 6.419167 6.764736 6.659082 6.781845 6.711027 31 C 9.975456 10.180445 10.039815 10.296414 10.372160 32 H 5.603611 6.291223 6.994807 6.585382 5.714984 33 H 5.542171 6.176777 6.073768 4.963848 3.925889 34 H 1.081993 2.111573 3.400731 3.840342 3.424937 35 H 3.306627 2.192713 1.087870 2.160418 3.330515 36 H 3.479218 4.371936 4.341594 3.671878 2.718681 37 H 5.566172 6.326437 7.121949 7.547647 7.137741 38 H 7.265707 7.859976 8.353702 8.733338 8.455228 39 H 9.251586 9.655259 9.901523 10.283594 10.176941 40 H 8.197727 8.340567 7.949036 8.021016 8.142879 41 H 5.838177 6.147720 5.886761 5.882770 5.829015 42 H 4.310763 5.257161 5.272927 4.262931 2.962894 43 H 4.686647 5.890417 6.297602 5.542157 4.215987 21 22 23 24 25 21 C 0.000000 22 C 1.477261 0.000000 23 C 3.891844 2.426468 0.000000 24 C 3.614008 2.218430 1.367184 0.000000 25 C 4.866207 3.589933 2.538719 1.475929 0.000000 26 C 6.095834 4.722439 3.025895 2.508044 1.400922 27 C 7.281404 5.974886 4.407147 3.779065 2.421774 28 C 7.452152 6.309533 5.207005 4.269256 2.793447 29 C 6.493463 5.522630 4.950331 3.765714 2.422282 30 C 5.134034 4.138102 3.768960 2.487039 1.400594 31 C 8.829922 7.727066 6.617651 5.704060 4.228263 32 H 6.312827 7.341311 9.074758 9.482185 10.910893 33 H 5.003160 6.455265 8.794757 8.600414 9.773779 34 H 2.972056 3.096367 4.328828 4.717852 6.055032 35 H 4.840594 5.218099 6.622926 6.179694 6.849869 36 H 1.084741 2.127467 4.481928 3.909684 4.945871 37 H 4.934193 3.485242 1.079870 2.211255 2.942685 38 H 6.290968 4.842130 2.734217 2.737860 2.163058 39 H 8.221903 6.865796 5.067233 4.652123 3.404012 40 H 6.953849 6.157941 5.889791 4.632978 3.404787 41 H 4.485753 3.745841 4.037158 2.680601 2.148288 42 H 2.751010 4.144284 6.481849 6.203608 7.350840 43 H 3.074331 4.105651 6.088563 6.131532 7.411255 26 27 28 29 30 26 C 0.000000 27 C 1.385217 0.000000 28 C 2.407701 1.400169 0.000000 29 C 2.789590 2.427332 1.399414 0.000000 30 C 2.414283 2.788838 2.407087 1.385669 0.000000 31 C 3.719006 2.453452 1.434816 2.453490 3.719089 32 H 11.939313 13.257504 13.634337 12.754435 11.380582 33 H 11.045232 12.167927 12.159713 11.024625 9.778550 34 H 7.016810 8.284386 8.700853 7.957577 6.628577 35 H 8.020487 8.847054 8.654720 7.590908 6.615535 36 H 6.252320 7.320327 7.317049 6.244092 4.956735 37 H 2.919088 4.249214 5.280119 5.303774 4.305099 38 H 1.083899 2.130368 3.383978 3.873340 3.402906 39 H 2.145907 1.083691 2.158359 3.409251 3.872516 40 H 3.873450 3.409451 2.157682 1.083865 2.146908 41 H 3.393629 3.871849 3.391157 2.143545 1.083043 42 H 8.595626 9.713697 9.753459 8.683007 7.417902 43 H 8.482506 9.703177 9.976910 9.091428 7.779420 31 32 33 34 35 31 C 0.000000 32 H 15.043346 0.000000 33 H 13.446792 4.168596 0.000000 34 H 10.090873 5.525238 6.088854 0.000000 35 H 9.764747 8.034074 7.068597 4.194165 0.000000 36 H 8.634092 6.876202 4.859650 3.981822 5.082965 37 H 6.619248 9.771674 9.773842 5.026626 7.421454 38 H 4.581765 11.801408 11.253450 6.943766 8.452314 39 H 2.676247 14.071126 13.139891 9.082068 9.794433 40 H 2.676454 13.220739 11.209299 8.546909 7.698728 41 H 4.594248 10.750564 8.907329 6.199688 5.875445 42 H 11.059528 5.194583 2.566331 4.784085 6.242468 43 H 11.336920 4.816713 3.523988 4.761493 7.304851 36 37 38 39 40 36 H 0.000000 37 H 5.554475 0.000000 38 H 6.593467 2.274084 0.000000 39 H 8.310973 4.701124 2.452440 0.000000 40 H 6.572191 6.321640 4.957172 4.304770 0.000000 41 H 4.175244 4.778499 4.297138 4.955529 2.473988 42 H 2.481659 7.489351 8.813689 10.670063 8.957878 43 H 3.211726 6.968996 8.494291 10.556286 9.543152 41 42 43 41 H 0.000000 42 H 6.622282 0.000000 43 H 7.178774 1.774917 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3250387 0.0640984 0.0618515 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.9417553187 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9076105232 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27706.chk" B after Tr= 0.024166 -0.020274 0.013699 Rot= 1.000000 0.000416 -0.000049 -0.000803 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36687027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 791. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2866 1724. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 791. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2752 82. Error on total polarization charges = 0.00911 SCF Done: E(RwB97XD) = -1754.31258218 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000225093 -0.000128544 -0.000596644 2 9 0.000173784 0.000043581 0.000238500 3 9 0.000027918 0.000584317 0.000269293 4 8 0.000999772 -0.000048170 0.000001326 5 1 -0.000283663 0.000166964 -0.000614406 6 7 0.000242043 0.000360618 0.000092958 7 7 -0.000333572 -0.000696029 0.001436919 8 7 -0.000208324 -0.000934252 0.000104629 9 7 -0.000436659 -0.000248470 0.000079110 10 7 0.000147493 -0.000042445 -0.000444219 11 6 0.000386299 0.001290999 0.000875136 12 6 0.000223278 -0.000958229 -0.001189446 13 6 -0.000723891 0.000349769 -0.000848635 14 6 -0.000082096 -0.000690597 0.000040146 15 6 -0.000318982 0.001288210 -0.000656466 16 6 0.000135127 -0.000545309 0.000060026 17 6 -0.000036808 0.000667538 -0.000005455 18 6 0.000044235 -0.001409890 -0.000432751 19 6 0.000307602 0.001550945 0.000079376 20 6 -0.000695174 -0.000892043 0.000443826 21 6 0.000134326 -0.000551724 0.000456473 22 6 -0.000148833 -0.000330502 0.000605315 23 6 0.000728034 0.000263706 -0.000181859 24 6 0.000034359 0.000585230 -0.000097682 25 6 0.000012044 0.000211382 0.000014957 26 6 0.000185047 0.000570898 -0.000224184 27 6 0.000190092 0.000577769 -0.000221417 28 6 0.000005444 0.000107957 0.000007073 29 6 -0.000213502 -0.000701272 0.000165860 30 6 -0.000040669 -0.000578198 -0.000193345 31 6 -0.000304889 0.000027771 0.000878400 32 1 0.000024246 0.000017908 -0.000120570 33 1 -0.000028192 0.000155384 -0.000253352 34 1 -0.000146876 -0.000037150 0.000049842 35 1 -0.000071144 0.000131844 -0.000009970 36 1 0.000037415 0.000199089 0.000111116 37 1 -0.000059316 -0.000090074 0.000040921 38 1 0.000039076 -0.000245904 -0.000106702 39 1 -0.000073118 0.000065881 0.000238650 40 1 -0.000047764 0.000085344 0.000164024 41 1 0.000109053 -0.000046829 -0.000268548 42 1 0.000012374 0.000244203 0.000115249 43 1 0.000279501 -0.000371677 -0.000103475 ------------------------------------------------------------------- Cartesian Forces: Max 0.001550945 RMS 0.000466717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001650652 RMS 0.000380948 Search for a local minimum. Step number 3 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.07D-05 DEPred=-1.01D-04 R= 3.05D-01 Trust test= 3.05D-01 RLast= 7.98D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00760 0.00802 0.01061 0.01089 0.01185 Eigenvalues --- 0.01432 0.01537 0.01578 0.01612 0.01627 Eigenvalues --- 0.01648 0.01762 0.01787 0.01855 0.01964 Eigenvalues --- 0.02043 0.02097 0.02102 0.02105 0.02152 Eigenvalues --- 0.02158 0.02187 0.02187 0.02210 0.02213 Eigenvalues --- 0.02217 0.02234 0.02327 0.02377 0.02410 Eigenvalues --- 0.02495 0.02505 0.02549 0.02582 0.02596 Eigenvalues --- 0.02708 0.02974 0.04512 0.04823 0.05376 Eigenvalues --- 0.06240 0.09169 0.09185 0.11557 0.12507 Eigenvalues --- 0.12866 0.15771 0.15852 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16144 0.17635 0.18082 0.20514 0.20779 Eigenvalues --- 0.22017 0.22247 0.22951 0.23081 0.23245 Eigenvalues --- 0.23481 0.23819 0.24007 0.24311 0.24557 Eigenvalues --- 0.24688 0.24963 0.24993 0.24998 0.25000 Eigenvalues --- 0.25000 0.28827 0.30481 0.30537 0.31146 Eigenvalues --- 0.31214 0.33195 0.33448 0.34489 0.34905 Eigenvalues --- 0.34987 0.35040 0.35134 0.35246 0.35307 Eigenvalues --- 0.35394 0.35425 0.35516 0.35670 0.35811 Eigenvalues --- 0.35901 0.35952 0.36191 0.36623 0.40153 Eigenvalues --- 0.40837 0.41941 0.42542 0.45598 0.45983 Eigenvalues --- 0.46287 0.46782 0.47954 0.48542 0.49002 Eigenvalues --- 0.49616 0.50085 0.51601 0.52425 0.54038 Eigenvalues --- 0.54792 0.55307 0.56939 0.58004 0.60781 Eigenvalues --- 0.64044 0.64616 1.28326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.84721948D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.49067 1.00566 -0.49633 Iteration 1 RMS(Cart)= 0.01524347 RMS(Int)= 0.00005544 Iteration 2 RMS(Cart)= 0.00011876 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29383 -0.00015 0.00004 -0.00025 -0.00021 3.29362 R2 3.23947 0.00017 -0.00046 0.00033 -0.00013 3.23934 R3 2.53735 -0.00023 0.00068 -0.00006 0.00063 2.53797 R4 2.54923 0.00005 -0.00067 0.00008 -0.00059 2.54864 R5 1.84582 0.00049 -0.00185 0.00153 -0.00032 1.84550 R6 2.60379 -0.00025 0.00030 -0.00068 -0.00038 2.60342 R7 2.56140 -0.00025 0.00121 -0.00107 0.00013 2.56153 R8 2.50120 -0.00110 0.00202 -0.00192 0.00009 2.50129 R9 2.56048 -0.00083 0.00142 -0.00227 -0.00085 2.55963 R10 2.49581 0.00025 -0.00056 0.00064 0.00008 2.49589 R11 2.53197 0.00057 -0.00129 0.00108 -0.00020 2.53177 R12 2.74728 -0.00089 -0.00016 -0.00001 -0.00017 2.74710 R13 2.46019 -0.00022 0.00032 -0.00012 0.00019 2.46039 R14 2.60388 -0.00083 0.00143 -0.00180 -0.00038 2.60349 R15 2.19224 -0.00045 0.00026 -0.00023 0.00003 2.19227 R16 2.04106 0.00007 0.00009 -0.00019 -0.00009 2.04097 R17 2.03973 0.00005 -0.00027 0.00019 -0.00008 2.03965 R18 2.86798 -0.00025 -0.00003 -0.00031 -0.00034 2.86764 R19 2.05300 0.00025 -0.00087 0.00098 0.00011 2.05311 R20 2.06404 0.00039 -0.00098 0.00101 0.00003 2.06407 R21 2.95456 0.00121 0.00169 0.00051 0.00220 2.95676 R22 2.78041 0.00049 -0.00086 0.00039 -0.00049 2.77993 R23 2.80257 -0.00006 -0.00033 -0.00042 -0.00076 2.80181 R24 2.78229 0.00020 0.00123 -0.00228 -0.00105 2.78124 R25 2.98791 -0.00009 -0.00047 0.00147 0.00101 2.98892 R26 2.54282 -0.00003 0.00001 -0.00005 -0.00004 2.54277 R27 2.04467 0.00007 0.00001 -0.00007 -0.00006 2.04461 R28 2.74585 -0.00056 -0.00030 -0.00062 -0.00092 2.74493 R29 2.54531 0.00028 0.00013 0.00098 0.00112 2.54643 R30 2.05578 0.00013 -0.00023 0.00024 0.00001 2.05579 R31 2.51960 0.00036 0.00015 0.00109 0.00124 2.52084 R32 2.79162 -0.00009 0.00009 -0.00015 -0.00006 2.79156 R33 2.04986 0.00021 -0.00048 0.00047 -0.00002 2.04985 R34 2.58360 0.00015 -0.00026 0.00039 0.00013 2.58374 R35 2.04066 0.00011 -0.00018 0.00011 -0.00007 2.04059 R36 2.78910 0.00002 -0.00006 0.00019 0.00013 2.78923 R37 2.64736 -0.00031 0.00051 -0.00051 -0.00000 2.64736 R38 2.64674 -0.00062 0.00101 -0.00134 -0.00033 2.64641 R39 2.61768 0.00037 -0.00060 0.00085 0.00025 2.61793 R40 2.04827 0.00025 -0.00052 0.00048 -0.00004 2.04823 R41 2.64594 -0.00048 0.00080 -0.00101 -0.00021 2.64572 R42 2.04788 0.00016 -0.00035 0.00030 -0.00005 2.04783 R43 2.64451 -0.00030 0.00050 -0.00061 -0.00011 2.64440 R44 2.71141 0.00042 -0.00075 0.00092 0.00017 2.71158 R45 2.61853 0.00046 -0.00070 0.00101 0.00031 2.61884 R46 2.04821 0.00011 -0.00026 0.00016 -0.00009 2.04811 R47 2.04665 0.00021 -0.00045 0.00050 0.00005 2.04671 A1 1.55590 -0.00061 0.00205 -0.00251 -0.00044 1.55546 A2 1.86543 -0.00024 0.00078 -0.00154 -0.00076 1.86467 A3 1.79525 -0.00056 0.00445 -0.00585 -0.00140 1.79385 A4 1.79518 -0.00097 0.00318 -0.00452 -0.00132 1.79386 A5 1.90992 0.00042 0.00037 0.00048 0.00087 1.91079 A6 2.09745 -0.00165 -0.00094 -0.00037 -0.00131 2.09614 A7 2.27558 0.00123 0.00061 -0.00016 0.00045 2.27603 A8 1.94994 0.00005 0.00019 -0.00045 -0.00025 1.94969 A9 1.99860 0.00095 -0.00502 0.00657 0.00156 2.00016 A10 2.16032 -0.00058 0.00302 -0.00385 -0.00082 2.15950 A11 2.12426 -0.00037 0.00199 -0.00272 -0.00073 2.12353 A12 1.92580 0.00016 -0.00299 0.00329 0.00030 1.92610 A13 2.21409 -0.00036 0.00246 -0.00287 -0.00042 2.21367 A14 2.14329 0.00020 0.00055 -0.00042 0.00012 2.14342 A15 1.92774 -0.00093 -0.00409 0.00320 -0.00088 1.92686 A16 1.88595 0.00090 0.00460 -0.00216 0.00244 1.88839 A17 1.90801 -0.00047 -0.00195 -0.00019 -0.00214 1.90587 A18 1.95946 0.00036 0.00404 -0.00272 0.00132 1.96078 A19 1.87786 0.00018 -0.00206 0.00121 -0.00084 1.87703 A20 1.90438 -0.00007 -0.00074 0.00071 -0.00003 1.90435 A21 1.97891 -0.00126 -0.00177 0.00100 -0.00079 1.97811 A22 2.00650 0.00049 -0.00514 0.00537 0.00023 2.00674 A23 2.00526 0.00050 0.00178 -0.00165 0.00014 2.00540 A24 2.11802 0.00062 0.00657 -0.00764 -0.00107 2.11694 A25 2.10410 0.00068 -0.00018 0.00219 0.00201 2.10611 A26 2.03697 -0.00059 -0.00208 0.00113 -0.00095 2.03603 A27 2.16584 0.00065 0.00638 -0.00481 0.00156 2.16740 A28 1.94155 0.00009 -0.00121 0.00190 0.00068 1.94224 A29 2.07376 -0.00013 -0.00171 0.00204 0.00033 2.07409 A30 2.09598 -0.00009 -0.00050 -0.00118 -0.00167 2.09431 A31 2.10137 -0.00024 0.00146 -0.00186 -0.00040 2.10097 A32 2.07877 0.00024 -0.00138 0.00171 0.00033 2.07910 A33 2.10293 0.00000 -0.00009 0.00016 0.00007 2.10300 A34 2.11170 -0.00016 0.00066 -0.00145 -0.00080 2.11090 A35 2.07691 -0.00009 -0.00001 -0.00032 -0.00034 2.07657 A36 2.07959 0.00024 -0.00041 0.00139 0.00098 2.08057 A37 2.01952 0.00058 -0.00106 0.00295 0.00187 2.02139 A38 2.06991 -0.00024 0.00075 -0.00151 -0.00079 2.06911 A39 2.17703 -0.00035 0.00120 -0.00225 -0.00109 2.17593 A40 2.14930 -0.00086 0.00107 -0.00391 -0.00282 2.14649 A41 2.06743 0.00043 0.00354 -0.00388 -0.00036 2.06707 A42 2.12406 -0.00078 -0.00247 0.00124 -0.00125 2.12281 A43 2.08399 0.00038 -0.00027 0.00250 0.00220 2.08619 A44 2.19156 -0.00053 -0.00041 0.00080 0.00040 2.19196 A45 2.02735 0.00046 -0.00132 0.00127 -0.00006 2.02729 A46 2.13610 -0.00026 -0.00256 0.00187 -0.00069 2.13541 A47 1.93454 0.00002 0.00240 -0.00333 -0.00092 1.93362 A48 1.94355 0.00003 0.00099 -0.00072 0.00027 1.94382 A49 1.99038 0.00045 -0.00159 0.00204 0.00047 1.99085 A50 2.19627 0.00003 0.00003 -0.00010 -0.00007 2.19620 A51 2.09642 -0.00048 0.00161 -0.00200 -0.00039 2.09603 A52 1.93044 0.00039 -0.00168 0.00209 0.00042 1.93086 A53 2.10295 -0.00021 0.00078 -0.00144 -0.00066 2.10229 A54 2.24978 -0.00019 0.00086 -0.00063 0.00023 2.25001 A55 1.99799 -0.00028 0.00113 -0.00132 -0.00018 1.99780 A56 2.07823 -0.00017 0.00069 -0.00074 -0.00005 2.07818 A57 2.20691 0.00045 -0.00179 0.00203 0.00023 2.20715 A58 2.11735 0.00038 -0.00150 0.00169 0.00019 2.11754 A59 2.08831 -0.00015 0.00062 -0.00067 -0.00006 2.08825 A60 2.07753 -0.00023 0.00088 -0.00101 -0.00013 2.07739 A61 2.10724 0.00015 -0.00050 0.00057 0.00007 2.10730 A62 2.10314 -0.00017 0.00070 -0.00068 0.00002 2.10316 A63 2.07275 0.00002 -0.00019 0.00010 -0.00009 2.07266 A64 2.08791 0.00021 -0.00075 0.00075 -0.00000 2.08791 A65 2.09846 0.00011 -0.00072 0.00074 0.00001 2.09847 A66 2.09679 -0.00031 0.00148 -0.00149 -0.00001 2.09679 A67 2.09843 -0.00047 0.00164 -0.00166 -0.00002 2.09842 A68 2.09189 0.00013 -0.00072 0.00070 -0.00002 2.09187 A69 2.09286 0.00034 -0.00092 0.00096 0.00004 2.09289 A70 2.08741 0.00033 -0.00120 0.00116 -0.00004 2.08738 A71 2.09656 -0.00033 0.00150 -0.00144 0.00006 2.09663 A72 2.09921 -0.00000 -0.00031 0.00028 -0.00002 2.09918 A73 2.10782 0.00001 -0.00006 0.00019 0.00013 2.10795 A74 2.08059 -0.00022 0.00122 -0.00123 -0.00001 2.08058 A75 2.09477 0.00021 -0.00116 0.00104 -0.00011 2.09466 A76 3.13798 0.00031 0.00344 0.00119 0.00463 3.14261 A77 3.14194 -0.00002 -0.00039 0.00010 -0.00030 3.14164 D1 0.01260 -0.00023 -0.00975 0.00837 -0.00138 0.01122 D2 3.13789 -0.00015 -0.00526 0.00410 -0.00117 3.13672 D3 -0.01388 0.00024 0.00920 -0.00765 0.00155 -0.01233 D4 3.12284 0.00005 0.00504 -0.00473 0.00031 3.12315 D5 -0.84320 -0.00024 0.00065 -0.00437 -0.00371 -0.84691 D6 1.70062 -0.00023 0.00254 -0.00904 -0.00648 1.69413 D7 2.92292 -0.00038 0.00103 -0.00737 -0.00636 2.91656 D8 -0.00696 -0.00008 -0.00060 0.00002 -0.00058 -0.00754 D9 3.13378 0.00004 0.00200 -0.00188 0.00012 3.13390 D10 0.00699 -0.00002 -0.00316 0.00327 0.00012 0.00711 D11 -3.13743 0.00011 -0.00277 0.00258 -0.00020 -3.13763 D12 0.00063 -0.00014 -0.00572 0.00507 -0.00065 -0.00002 D13 3.12154 -0.00006 -0.00322 0.00278 -0.00043 3.12111 D14 0.00402 0.00014 0.00392 -0.00315 0.00078 0.00480 D15 -3.13674 0.00002 0.00138 -0.00129 0.00009 -3.13665 D16 -0.00507 0.00011 0.00583 -0.00549 0.00034 -0.00472 D17 3.13922 -0.00002 0.00548 -0.00483 0.00065 3.13986 D18 -3.12319 0.00006 0.00300 -0.00289 0.00012 -3.12308 D19 0.02109 -0.00006 0.00266 -0.00223 0.00042 0.02151 D20 -0.84210 0.00048 0.00918 -0.00183 0.00735 -0.83475 D21 -2.99165 0.00002 0.00372 0.00094 0.00467 -2.98698 D22 1.22093 -0.00015 0.00306 0.00144 0.00450 1.22543 D23 2.27389 0.00055 0.01227 -0.00465 0.00762 2.28151 D24 0.12434 0.00010 0.00682 -0.00188 0.00494 0.12928 D25 -1.94626 -0.00007 0.00616 -0.00138 0.00477 -1.94149 D26 -0.00755 0.00015 0.00739 -0.00659 0.00079 -0.00676 D27 -3.13386 0.00007 0.00320 -0.00261 0.00059 -3.13327 D28 -0.00361 0.00004 -0.00002 0.00047 0.00046 -0.00315 D29 -3.13520 0.00000 -0.00348 0.00390 0.00042 -3.13478 D30 1.18324 -0.00103 -0.01256 -0.00805 -0.02062 1.16262 D31 -1.31801 -0.00092 -0.00988 -0.00828 -0.01816 -1.33617 D32 -2.62191 -0.00100 -0.01221 -0.00641 -0.01863 -2.64054 D33 -2.99374 -0.00028 -0.00681 -0.01042 -0.01723 -3.01097 D34 0.78819 -0.00017 -0.00413 -0.01064 -0.01477 0.77342 D35 -0.51571 -0.00025 -0.00646 -0.00878 -0.01524 -0.53095 D36 -0.89815 -0.00003 -0.00664 -0.01038 -0.01702 -0.91518 D37 2.88378 0.00008 -0.00396 -0.01061 -0.01456 2.86922 D38 1.57988 -0.00000 -0.00629 -0.00874 -0.01503 1.56485 D39 -0.02947 0.00010 0.00518 -0.00581 -0.00064 -0.03011 D40 -2.58003 -0.00020 -0.00018 -0.00313 -0.00332 -2.58335 D41 2.46246 -0.00060 0.00366 -0.00715 -0.00349 2.45897 D42 -0.08810 -0.00090 -0.00171 -0.00447 -0.00617 -0.09427 D43 0.08128 -0.00017 0.00428 -0.00508 -0.00080 0.08048 D44 2.66807 -0.00022 0.00298 -0.00242 0.00057 2.66864 D45 -2.38743 0.00043 0.00520 -0.00770 -0.00251 -2.38994 D46 0.19936 0.00038 0.00390 -0.00504 -0.00114 0.19823 D47 -2.92861 -0.00021 -0.00551 0.00639 0.00089 -2.92773 D48 0.22955 -0.00019 -0.00540 0.00592 0.00052 0.23007 D49 -0.30495 0.00028 0.00177 0.00184 0.00361 -0.30134 D50 2.85321 0.00030 0.00188 0.00137 0.00324 2.85645 D51 2.24105 0.00006 -0.00361 0.00563 0.00202 2.24307 D52 -0.88397 0.00007 -0.00350 0.00516 0.00166 -0.88231 D53 0.11162 -0.00029 -0.00193 -0.00339 -0.00532 0.10629 D54 3.12236 -0.00008 0.00418 -0.00447 -0.00028 3.12208 D55 -2.46660 -0.00036 -0.00662 -0.00075 -0.00738 -2.47398 D56 0.54414 -0.00015 -0.00050 -0.00183 -0.00233 0.54181 D57 1.27916 -0.00012 -0.00070 -0.00586 -0.00656 1.27261 D58 -1.99328 0.00009 0.00541 -0.00694 -0.00151 -1.99479 D59 -0.20600 -0.00029 -0.00259 -0.00013 -0.00271 -0.20871 D60 -2.55634 -0.00007 -0.00431 0.00311 -0.00119 -2.55753 D61 2.28668 -0.00048 -0.00874 0.00519 -0.00355 2.28313 D62 -0.06366 -0.00025 -0.01046 0.00843 -0.00203 -0.06569 D63 3.13237 0.00008 -0.00390 0.00446 0.00055 3.13292 D64 -0.19619 -0.00002 -0.00253 0.00205 -0.00049 -0.19667 D65 -0.02603 0.00006 -0.00403 0.00495 0.00093 -0.02510 D66 2.92860 -0.00003 -0.00266 0.00254 -0.00012 2.92849 D67 -2.81837 -0.00020 0.00293 -0.00729 -0.00437 -2.82273 D68 0.50941 -0.00006 -0.00155 -0.00262 -0.00418 0.50523 D69 0.50643 -0.00010 0.00151 -0.00480 -0.00329 0.50313 D70 -2.44898 0.00004 -0.00297 -0.00013 -0.00311 -2.45209 D71 -0.27099 0.00025 -0.00005 0.00455 0.00448 -0.26650 D72 2.67152 0.00013 0.00466 -0.00030 0.00435 2.67587 D73 2.74080 0.00024 0.00619 -0.00240 0.00378 2.74458 D74 -0.26555 -0.00007 -0.00063 -0.00089 -0.00151 -0.26706 D75 -0.09198 -0.00001 -0.00588 0.00963 0.00375 -0.08823 D76 3.03239 0.00008 -0.00117 0.00516 0.00399 3.03638 D77 1.23529 0.00014 -0.00630 0.01083 0.00453 1.23981 D78 -1.92353 0.00024 -0.00160 0.00636 0.00476 -1.91876 D79 -2.70108 -0.00009 -0.00403 0.00656 0.00253 -2.69855 D80 0.42329 0.00000 0.00067 0.00209 0.00276 0.42605 D81 0.01302 -0.00021 -0.00731 0.00582 -0.00148 0.01153 D82 -3.13944 -0.00018 -0.00352 0.00208 -0.00144 -3.14089 D83 -3.12318 0.00001 -0.00270 0.00259 -0.00010 -3.12328 D84 0.00754 0.00004 0.00109 -0.00115 -0.00006 0.00748 D85 -2.96019 0.00004 0.00147 -0.00081 0.00067 -2.95952 D86 0.18199 0.00003 0.00163 -0.00112 0.00051 0.18250 D87 0.19272 0.00000 -0.00247 0.00310 0.00063 0.19335 D88 -2.94829 -0.00000 -0.00231 0.00278 0.00047 -2.94782 D89 -3.13290 0.00001 -0.00007 -0.00001 -0.00008 -3.13298 D90 0.02015 0.00002 -0.00062 0.00056 -0.00006 0.02009 D91 0.00811 0.00001 -0.00022 0.00030 0.00008 0.00819 D92 -3.12202 0.00002 -0.00078 0.00087 0.00009 -3.12193 D93 3.13491 -0.00001 0.00028 -0.00022 0.00006 3.13497 D94 -0.00537 -0.00001 0.00032 -0.00012 0.00021 -0.00516 D95 -0.00611 -0.00001 0.00043 -0.00053 -0.00009 -0.00620 D96 3.13679 -0.00001 0.00048 -0.00043 0.00006 3.13685 D97 -0.00460 -0.00000 -0.00008 0.00004 -0.00004 -0.00464 D98 -3.14037 0.00000 -0.00023 0.00026 0.00003 -3.14034 D99 3.12573 -0.00002 0.00047 -0.00053 -0.00006 3.12567 D100 -0.01004 -0.00001 0.00032 -0.00031 0.00001 -0.01003 D101 -0.00099 -0.00000 0.00019 -0.00017 0.00002 -0.00097 D102 -3.13952 0.00000 -0.00010 0.00020 0.00011 -3.13942 D103 3.13478 -0.00001 0.00033 -0.00038 -0.00005 3.13473 D104 -0.00375 -0.00000 0.00005 -0.00001 0.00004 -0.00371 D105 0.00296 0.00000 0.00002 -0.00006 -0.00004 0.00293 D106 -3.14047 0.00001 -0.00027 0.00027 0.00001 -3.14047 D107 3.14149 -0.00000 0.00030 -0.00043 -0.00012 3.14137 D108 -0.00194 -0.00000 0.00002 -0.00010 -0.00008 -0.00202 D109 0.00064 0.00001 -0.00033 0.00041 0.00007 0.00072 D110 3.14091 0.00000 -0.00038 0.00030 -0.00008 3.14084 D111 -3.13911 0.00000 -0.00005 0.00008 0.00003 -3.13907 D112 0.00116 0.00000 -0.00009 -0.00002 -0.00012 0.00105 Item Value Threshold Converged? Maximum Force 0.001651 0.000002 NO RMS Force 0.000381 0.000001 NO Maximum Displacement 0.090885 0.000006 NO RMS Displacement 0.015219 0.000004 NO Predicted change in Energy=-8.104240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.671857 5.276261 7.281486 2 9 0 -1.121321 8.018419 3.905265 3 9 0 3.878230 9.705008 3.928508 4 8 0 3.115612 5.646945 4.847660 5 1 0 3.306050 5.421342 3.916758 6 7 0 5.289741 7.425981 0.937573 7 7 0 4.406333 6.021207 2.460263 8 7 0 4.985652 7.080054 3.074995 9 7 0 2.049881 7.521667 8.464267 10 7 0 -0.475564 9.377144 15.407790 11 6 0 4.612429 6.277352 1.181068 12 6 0 5.501403 7.904445 2.153409 13 6 0 4.951964 7.189760 4.524162 14 6 0 3.547052 6.940954 5.040971 15 6 0 2.432891 8.033271 4.924301 16 6 0 1.069712 7.559333 4.584618 17 6 0 0.114474 8.436068 4.224845 18 6 0 0.351601 9.857402 4.407864 19 6 0 1.639023 10.250387 4.345439 20 6 0 2.662921 9.399233 4.426972 21 6 0 3.084332 7.568298 6.288525 22 6 0 2.304099 6.899032 7.349434 23 6 0 1.020804 5.492369 8.852429 24 6 0 1.322862 6.736574 9.332114 25 6 0 0.936855 7.287683 10.645829 26 6 0 0.390959 6.472399 11.645774 27 6 0 0.023477 7.004411 12.870973 28 6 0 0.204825 8.371144 13.114521 29 6 0 0.755189 9.195817 12.126990 30 6 0 1.116679 8.652194 10.904564 31 6 0 -0.171615 8.926824 14.382775 32 1 0 4.261305 5.612330 0.405872 33 1 0 6.013199 8.819844 2.408500 34 1 0 0.849742 6.501668 4.644619 35 1 0 -0.469844 10.481315 4.753458 36 1 0 3.719989 8.346763 6.696662 37 1 0 0.455301 4.702466 9.323916 38 1 0 0.258222 5.409881 11.477766 39 1 0 -0.396967 6.365987 13.639068 40 1 0 0.895805 10.253418 12.317679 41 1 0 1.542590 9.284388 10.135166 42 1 0 5.325087 8.172487 4.798785 43 1 0 5.602161 6.426475 4.957366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.169153 0.000000 3 F 5.976985 5.276423 0.000000 4 O 2.854005 4.946069 4.230166 0.000000 5 H 3.743398 5.132889 4.321727 0.976596 0.000000 6 N 7.612858 7.089421 4.016468 4.814622 4.102335 7 N 5.592539 6.052425 4.000629 2.739653 1.921416 8 N 5.650617 6.234179 2.974097 2.948422 2.506183 9 N 2.565876 5.575642 5.355647 4.210726 5.164219 10 N 9.352297 11.600483 12.281568 11.761262 12.727638 11 C 6.845746 6.582435 4.453796 4.010208 3.150140 12 C 6.918811 6.851457 3.004612 4.248210 3.754301 13 C 4.692911 6.160722 2.798961 2.420148 2.491039 14 C 3.362658 4.923867 2.997874 1.377669 1.905560 15 C 3.706291 3.697442 2.423905 2.483251 2.932528 16 C 3.584423 2.339424 3.594743 2.812850 3.165161 17 C 4.663997 1.343038 3.982950 4.144145 4.401096 18 C 5.566653 2.409141 3.562320 5.055801 5.352436 19 C 5.776104 3.577001 2.342076 4.860476 5.126638 20 C 5.111688 4.061935 1.348681 3.802838 4.061717 21 C 2.869580 4.854900 3.281080 2.401805 3.206845 22 C 1.742909 4.984860 4.696182 2.912928 3.869203 23 C 1.714186 5.953491 7.082105 4.522200 5.439507 24 C 2.541532 6.088337 6.673864 4.950916 5.915145 25 C 3.988088 7.085568 7.721240 6.407634 7.374056 26 C 4.703026 8.036956 9.064603 7.370174 8.327074 27 C 6.078324 9.095202 10.105446 8.705032 9.667438 28 C 6.764228 9.310933 9.982782 9.177959 10.144839 29 C 6.299374 8.514947 8.787933 8.435327 9.389433 30 C 4.983156 7.375669 7.576274 7.050769 8.003822 31 C 8.194712 10.559610 11.238261 10.605748 11.572383 32 H 7.354744 6.856214 5.413476 4.587296 3.643530 33 H 7.426320 7.333755 2.766231 4.940931 4.599273 34 H 3.021682 2.594661 4.466088 2.430215 2.780348 35 H 6.170121 2.685090 4.493211 6.019593 6.368733 36 H 3.736957 5.598034 3.087482 3.327627 4.056759 37 H 2.445561 6.545461 8.114943 5.292085 6.154747 38 H 4.430010 8.127139 9.409775 7.223516 8.152191 39 H 6.773949 9.899603 11.123010 9.494424 10.446434 40 H 7.123032 8.934916 8.920415 9.052531 9.986676 41 H 4.921919 6.892806 6.644903 6.607808 7.530041 42 H 5.281857 6.509861 2.280219 3.355969 3.524667 43 H 4.708696 6.989021 3.844381 2.608185 2.713906 6 7 8 9 10 6 N 0.000000 7 N 2.252195 0.000000 8 N 2.186483 1.354497 0.000000 9 N 8.194935 6.622108 6.152888 0.000000 10 N 15.698183 14.238458 13.682081 7.617951 0.000000 11 C 1.355504 1.320767 2.090594 7.820483 15.423877 12 C 1.323626 2.199983 1.339754 7.203225 14.614088 13 C 3.610196 2.433703 1.453705 4.904760 12.357024 14 C 4.484428 2.871299 2.440078 3.781230 11.383645 15 C 4.942104 3.743576 3.293197 3.597192 10.962145 16 C 5.579190 4.244026 4.224128 4.001728 11.083021 17 C 6.213680 5.231191 5.185490 4.749171 11.237972 18 C 6.506915 5.911886 5.564587 4.979380 11.041432 19 C 5.737470 5.394243 4.781733 4.957768 11.296443 20 C 4.792682 4.280010 3.549860 4.494533 11.420549 21 C 5.789367 4.335524 3.765658 2.409588 9.955188 22 C 7.092509 5.393881 5.049190 1.301981 8.877199 23 C 9.198240 7.252673 7.184672 2.308186 7.765523 24 C 9.310194 7.565836 7.258481 1.377710 6.864458 25 C 10.640346 8.980241 8.587980 2.460241 5.388603 26 C 11.814100 10.034960 9.743650 3.738312 4.831270 27 C 13.050567 11.338386 10.981352 4.877799 3.509180 28 C 13.229805 11.691368 11.194432 5.074515 2.595004 29 C 12.202357 10.809931 10.213319 4.230195 3.508743 30 C 10.874693 9.436638 8.873710 2.846754 4.831132 31 C 14.589461 13.097577 12.564786 6.475975 1.160098 32 H 2.151677 2.099699 3.130991 8.571680 16.176195 33 H 2.151714 3.227549 2.127661 7.352923 14.539469 34 H 5.857485 4.201380 4.461390 4.131639 11.219209 35 H 7.554393 6.994884 6.644414 5.373884 10.711396 36 H 6.039790 4.881225 4.040164 2.567971 9.723585 37 H 10.055849 8.028665 8.076263 3.351056 7.728690 38 H 11.852279 9.944642 9.784919 4.092781 5.632291 39 H 13.956726 12.171945 11.877799 5.839625 3.493082 40 H 12.522295 11.287341 10.593597 4.862421 3.492462 41 H 10.103986 8.817796 8.158418 2.481217 5.646424 42 H 3.932872 3.307688 2.068836 4.958457 12.151120 43 H 4.153956 2.798173 2.085802 5.110430 12.444137 11 12 13 14 15 11 C 0.000000 12 C 2.093599 0.000000 13 C 3.481961 2.536361 0.000000 14 C 4.058848 3.617432 1.517489 0.000000 15 C 4.673910 4.136448 2.686512 1.564648 0.000000 16 C 5.077250 5.066534 3.900272 2.593813 1.482653 17 C 5.844333 5.795902 5.004417 3.831974 2.454902 18 C 6.433010 5.951224 5.319133 4.372345 2.815303 19 C 5.885524 5.022591 4.513863 3.882871 2.425059 20 C 4.907404 3.931979 3.182912 2.683620 1.471768 21 C 5.485229 4.801501 2.596982 1.471075 1.581670 22 C 6.615407 6.183226 3.883023 2.622154 2.680364 23 C 8.506806 8.412535 6.088435 4.796617 4.886753 24 C 8.801800 8.387963 6.040873 4.837633 4.726774 25 C 10.203544 9.661092 7.321577 6.192558 5.960697 26 C 11.285784 10.875311 8.487328 7.335114 7.196111 27 C 12.579387 12.069959 9.695029 8.586532 8.367402 28 C 12.892565 12.182673 9.885608 8.854272 8.494594 29 C 11.966994 11.120544 8.912922 7.942957 7.486316 30 C 10.602194 9.816702 7.586675 6.573946 6.154593 31 C 14.289571 13.519829 11.245474 10.248974 9.851122 32 H 1.080032 3.137757 4.463811 4.874376 5.442449 33 H 3.151669 1.079334 2.873921 4.067187 4.445960 34 H 5.119015 5.460024 4.161275 2.761440 2.220448 35 H 7.500984 7.004020 6.346882 5.362114 3.801049 36 H 5.958245 4.900023 2.752485 2.178880 2.212727 37 H 9.277281 9.334452 7.031660 5.737018 5.861888 38 H 11.213100 10.984418 8.576234 7.388702 7.386424 39 H 13.427720 13.002999 10.600527 9.476979 9.313167 40 H 12.395422 11.403578 9.304694 8.423301 7.871068 41 H 9.931871 9.015814 6.891637 5.954861 5.432407 42 H 4.145757 2.664761 1.086457 2.176404 2.898264 43 H 3.906691 3.171233 1.092258 2.120178 3.553472 16 17 18 19 20 16 C 0.000000 17 C 1.345578 0.000000 18 C 2.414135 1.452554 0.000000 19 C 2.760996 2.372878 1.347513 0.000000 20 C 2.438934 2.731872 2.356371 1.333971 0.000000 21 C 2.638574 3.719120 4.030472 3.613600 2.644861 22 C 3.099018 4.113392 4.606195 4.549494 3.862712 23 C 4.742250 5.558896 6.265421 6.582848 6.127382 24 C 4.824907 5.516582 5.910258 6.108500 5.739854 25 C 6.068749 6.574506 6.771867 6.997540 6.790591 26 C 7.176493 7.681317 7.990441 8.314190 8.114141 27 C 8.370557 8.764328 8.937083 9.264507 9.165315 28 C 8.611986 8.890372 8.833821 9.082141 9.086953 29 C 7.724272 7.964397 7.757931 7.902267 7.935433 30 C 6.413912 6.757941 6.651690 6.771202 6.701353 31 C 9.970697 10.173801 10.031879 10.284860 10.362229 32 H 5.607050 6.305098 7.022988 6.626321 5.750192 33 H 5.546390 6.183960 6.093248 4.993156 3.954021 34 H 1.081962 2.111571 3.400756 3.842573 3.425036 35 H 3.307071 2.191779 1.087876 2.160353 3.330422 36 H 3.479187 4.372367 4.343577 3.671846 2.715985 37 H 5.567776 6.329018 7.124022 7.547573 7.135353 38 H 7.265958 7.860237 8.353004 8.729674 8.450515 39 H 9.249772 9.652688 9.897750 10.276447 10.169868 40 H 8.190761 8.331098 7.938398 8.006809 8.131149 41 H 5.831639 6.139304 5.877823 5.870553 5.818231 42 H 4.304654 5.248750 5.265674 4.255616 2.954704 43 H 4.686727 5.889802 6.296157 5.541049 4.213993 21 22 23 24 25 21 C 0.000000 22 C 1.477230 0.000000 23 C 3.891173 2.425807 0.000000 24 C 3.613581 2.218161 1.367254 0.000000 25 C 4.865850 3.589795 2.538993 1.475998 0.000000 26 C 6.095520 4.722358 3.026540 2.508238 1.400922 27 C 7.281169 5.974926 4.407906 3.779374 2.421935 28 C 7.451868 6.309540 5.207552 4.269476 2.793599 29 C 6.493181 5.522625 4.950640 3.765828 2.422358 30 C 5.133644 4.137934 3.768945 2.486908 1.400418 31 C 8.829704 7.727159 6.618314 5.704370 4.228505 32 H 6.310046 7.327981 9.047627 9.464468 10.895664 33 H 5.019883 6.469913 8.804563 8.618335 9.796447 34 H 2.972123 3.096623 4.330544 4.717164 6.053093 35 H 4.845024 5.221743 6.626702 6.180693 6.848220 36 H 1.084733 2.127624 4.481127 3.909544 4.946050 37 H 4.933396 3.484470 1.079833 2.211408 2.943246 38 H 6.290777 4.842139 2.735093 2.738137 2.163054 39 H 8.221646 6.865813 5.068056 4.652419 3.404127 40 H 6.953432 6.157813 5.889921 4.632944 3.404754 41 H 4.485374 3.745681 4.036966 2.680398 2.148144 42 H 2.757781 4.153777 6.491680 6.215361 7.363924 43 H 3.068422 4.101526 6.085467 6.127559 7.407117 26 27 28 29 30 26 C 0.000000 27 C 1.385349 0.000000 28 C 2.407716 1.400057 0.000000 29 C 2.789487 2.427174 1.399358 0.000000 30 C 2.414037 2.788736 2.407151 1.385831 0.000000 31 C 3.719122 2.453421 1.434906 2.453546 3.719285 32 H 11.918670 13.239178 13.622622 12.748288 11.373301 33 H 11.065592 12.191633 12.188414 11.056088 9.807503 34 H 7.016232 8.283017 8.697706 7.953192 6.624419 35 H 8.019752 8.844562 8.649588 7.584338 6.610510 36 H 6.252151 7.320398 7.317506 6.244950 4.957514 37 H 2.920244 4.250534 5.281157 5.304466 4.305371 38 H 1.083877 2.130412 3.383917 3.873213 3.402661 39 H 2.146012 1.083664 2.158230 3.409073 3.872387 40 H 3.873297 3.409272 2.157630 1.083815 2.146997 41 H 3.393446 3.871775 3.391192 2.143643 1.083070 42 H 8.609133 9.727882 9.767702 8.696767 7.431107 43 H 8.479006 9.699532 9.972570 9.086579 7.774480 31 32 33 34 35 31 C 0.000000 32 H 15.032979 0.000000 33 H 13.477635 4.167469 0.000000 34 H 10.087430 5.513317 6.085677 0.000000 35 H 9.758541 8.061779 7.091485 4.194131 0.000000 36 H 8.634662 6.880711 4.885791 3.981655 5.087932 37 H 6.620444 9.738841 9.780901 5.028771 7.425636 38 H 4.581781 11.775080 11.269392 6.945056 8.453747 39 H 2.676148 14.049376 13.161964 9.081454 9.792614 40 H 2.676538 13.219585 11.244318 8.541288 7.689888 41 H 4.594402 10.748702 8.938877 6.194327 5.869013 42 H 11.074097 5.194586 2.570221 4.779552 6.238106 43 H 11.332545 4.814231 3.520495 4.763293 7.304283 36 37 38 39 40 36 H 0.000000 37 H 5.553517 0.000000 38 H 6.593032 2.275598 0.000000 39 H 8.310824 4.702573 2.452475 0.000000 40 H 6.573217 6.322161 4.956996 4.304584 0.000000 41 H 4.176544 4.778529 4.296973 4.955429 2.474007 42 H 2.491716 7.498845 8.826885 10.684378 8.971208 43 H 3.202379 6.966286 8.491571 10.552969 9.537793 41 42 43 41 H 0.000000 42 H 6.634800 0.000000 43 H 7.173382 1.774958 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3244944 0.0641532 0.0618341 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.3998143870 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.3657044078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-27706.chk" B after Tr= -0.008724 0.010428 -0.006104 Rot= 1.000000 -0.000241 0.000122 0.000444 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2872 1722. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 49. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2332 1635. Error on total polarization charges = 0.00911 SCF Done: E(RwB97XD) = -1754.31265583 A.U. after 11 cycles NFock= 11 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 -0.000095832 -0.000036185 -0.000498099 2 9 0.000314116 0.000115074 0.000200511 3 9 0.000432570 0.000377811 -0.000145267 4 8 0.000367395 0.000511756 0.001222459 5 1 0.000116695 -0.000354748 -0.001079669 6 7 -0.000072653 -0.000115503 0.000531635 7 7 0.000054590 -0.000097418 0.000095031 8 7 -0.000264533 -0.000106347 0.000897859 9 7 -0.000335125 -0.000306704 -0.000090300 10 7 0.000116106 -0.000229367 -0.000425157 11 6 0.000300328 0.000852968 -0.000017357 12 6 0.000149367 -0.000667427 -0.001030615 13 6 -0.000198332 -0.000149132 -0.000242201 14 6 -0.000417113 -0.000666023 -0.000074905 15 6 -0.000564440 0.001102623 -0.000558892 16 6 0.000272417 -0.000483859 0.000109673 17 6 -0.000366697 0.000601799 -0.000079910 18 6 0.000223780 -0.001366614 -0.000276250 19 6 0.000235041 0.001318356 -0.000027409 20 6 -0.000819318 -0.000765212 0.000497329 21 6 0.000307935 -0.000454391 0.000261910 22 6 -0.000082591 -0.000215566 0.000535267 23 6 0.000561845 0.000228692 -0.000163394 24 6 -0.000015214 0.000452101 -0.000013866 25 6 0.000017289 0.000066289 0.000026278 26 6 0.000141281 0.000575196 -0.000133383 27 6 0.000232337 0.000467097 -0.000382435 28 6 -0.000058885 -0.000011934 0.000150493 29 6 -0.000167389 -0.000734503 0.000042707 30 6 -0.000056504 -0.000369172 -0.000087268 31 6 -0.000210331 0.000382966 0.000742203 32 1 -0.000005735 -0.000020524 -0.000162044 33 1 -0.000052800 0.000250529 -0.000123210 34 1 -0.000144656 -0.000055125 0.000076392 35 1 -0.000107101 0.000142634 -0.000013019 36 1 0.000038811 0.000235899 0.000121660 37 1 -0.000097800 -0.000080670 0.000103227 38 1 0.000039276 -0.000265844 -0.000123416 39 1 -0.000079498 0.000045637 0.000242504 40 1 -0.000043446 0.000117983 0.000169055 41 1 0.000107222 -0.000050442 -0.000248247 42 1 -0.000083589 0.000127949 -0.000021731 43 1 0.000311180 -0.000370648 -0.000008150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366614 RMS 0.000404147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001133833 RMS 0.000220355 Search for a local minimum. Step number 4 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.37D-05 DEPred=-8.10D-05 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 5.87D-02 DXNew= 5.0454D-01 1.7619D-01 Trust test= 9.09D-01 RLast= 5.87D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00669 0.01007 0.01078 0.01089 0.01164 Eigenvalues --- 0.01442 0.01568 0.01580 0.01612 0.01644 Eigenvalues --- 0.01717 0.01765 0.01787 0.01857 0.02000 Eigenvalues --- 0.02067 0.02097 0.02103 0.02106 0.02152 Eigenvalues --- 0.02158 0.02187 0.02188 0.02213 0.02214 Eigenvalues --- 0.02217 0.02245 0.02317 0.02383 0.02455 Eigenvalues --- 0.02496 0.02520 0.02550 0.02587 0.02701 Eigenvalues --- 0.02808 0.02891 0.04576 0.04948 0.05459 Eigenvalues --- 0.06538 0.09170 0.09188 0.11408 0.12545 Eigenvalues --- 0.12975 0.15773 0.15964 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16110 Eigenvalues --- 0.16271 0.17522 0.18012 0.20467 0.20766 Eigenvalues --- 0.22014 0.22441 0.23041 0.23080 0.23339 Eigenvalues --- 0.23494 0.23811 0.24239 0.24546 0.24559 Eigenvalues --- 0.24681 0.24992 0.24998 0.25000 0.25000 Eigenvalues --- 0.25720 0.29391 0.30376 0.30525 0.30732 Eigenvalues --- 0.32197 0.33366 0.33435 0.34483 0.34906 Eigenvalues --- 0.35008 0.35075 0.35156 0.35302 0.35341 Eigenvalues --- 0.35389 0.35426 0.35516 0.35626 0.35732 Eigenvalues --- 0.35891 0.35931 0.36148 0.36525 0.40163 Eigenvalues --- 0.40313 0.41933 0.42546 0.45772 0.46030 Eigenvalues --- 0.46754 0.47910 0.47990 0.48391 0.49065 Eigenvalues --- 0.49647 0.50766 0.51759 0.53112 0.54300 Eigenvalues --- 0.55062 0.55969 0.57449 0.58065 0.60722 Eigenvalues --- 0.62569 0.64561 1.28558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.16514826D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38899 -0.03478 0.02667 -0.38088 Iteration 1 RMS(Cart)= 0.01263201 RMS(Int)= 0.00003881 Iteration 2 RMS(Cart)= 0.00006424 RMS(Int)= 0.00000944 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29362 -0.00016 -0.00025 -0.00039 -0.00064 3.29298 R2 3.23934 0.00019 -0.00117 0.00111 -0.00005 3.23929 R3 2.53797 -0.00037 0.00272 -0.00168 0.00104 2.53901 R4 2.54864 0.00053 -0.00236 0.00181 -0.00055 2.54809 R5 1.84550 0.00113 -0.00299 0.00353 0.00054 1.84604 R6 2.60342 -0.00032 -0.00054 -0.00052 -0.00107 2.60235 R7 2.56153 -0.00062 0.00165 -0.00203 -0.00038 2.56115 R8 2.50129 -0.00074 0.00311 -0.00288 0.00023 2.50152 R9 2.55963 -0.00008 -0.00047 -0.00044 -0.00091 2.55871 R10 2.49589 0.00028 -0.00047 0.00076 0.00029 2.49618 R11 2.53177 0.00053 -0.00234 0.00210 -0.00024 2.53153 R12 2.74710 -0.00019 0.00127 -0.00102 0.00026 2.74736 R13 2.46039 -0.00032 0.00111 -0.00093 0.00018 2.46057 R14 2.60349 -0.00063 0.00120 -0.00211 -0.00092 2.60258 R15 2.19227 -0.00049 0.00055 -0.00062 -0.00007 2.19220 R16 2.04097 0.00013 -0.00039 0.00043 0.00004 2.04101 R17 2.03965 0.00016 -0.00055 0.00065 0.00010 2.03974 R18 2.86764 0.00010 -0.00040 0.00035 -0.00006 2.86758 R19 2.05311 0.00008 -0.00084 0.00080 -0.00004 2.05307 R20 2.06407 0.00044 -0.00149 0.00200 0.00051 2.06458 R21 2.95676 0.00067 0.00411 0.00124 0.00535 2.96211 R22 2.77993 0.00018 -0.00228 0.00091 -0.00138 2.77855 R23 2.80181 -0.00011 -0.00247 0.00064 -0.00184 2.79997 R24 2.78124 0.00012 -0.00290 0.00095 -0.00194 2.77930 R25 2.98892 0.00025 0.00203 0.00066 0.00270 2.99162 R26 2.54277 0.00009 -0.00011 0.00016 0.00004 2.54282 R27 2.04461 0.00009 -0.00033 0.00033 -0.00000 2.04461 R28 2.74493 -0.00052 -0.00181 -0.00067 -0.00249 2.74244 R29 2.54643 0.00021 0.00315 -0.00072 0.00244 2.54887 R30 2.05579 0.00016 -0.00041 0.00063 0.00021 2.05600 R31 2.52084 0.00024 0.00347 -0.00078 0.00270 2.52354 R32 2.79156 -0.00012 0.00010 -0.00038 -0.00028 2.79128 R33 2.04985 0.00024 -0.00085 0.00106 0.00021 2.05005 R34 2.58374 0.00008 0.00001 0.00024 0.00025 2.58398 R35 2.04059 0.00016 -0.00060 0.00065 0.00006 2.04065 R36 2.78923 -0.00003 0.00031 -0.00016 0.00015 2.78939 R37 2.64736 -0.00033 0.00090 -0.00113 -0.00023 2.64713 R38 2.64641 -0.00048 0.00077 -0.00159 -0.00082 2.64559 R39 2.61793 0.00024 -0.00025 0.00076 0.00051 2.61844 R40 2.04823 0.00027 -0.00106 0.00123 0.00018 2.04841 R41 2.64572 -0.00037 0.00074 -0.00128 -0.00053 2.64519 R42 2.04783 0.00018 -0.00076 0.00082 0.00006 2.04789 R43 2.64440 -0.00026 0.00053 -0.00088 -0.00034 2.64406 R44 2.71158 0.00036 -0.00083 0.00138 0.00055 2.71213 R45 2.61884 0.00031 -0.00030 0.00096 0.00066 2.61950 R46 2.04811 0.00014 -0.00071 0.00068 -0.00003 2.04808 R47 2.04671 0.00019 -0.00062 0.00085 0.00023 2.04694 A1 1.55546 -0.00045 0.00176 -0.00273 -0.00097 1.55449 A2 1.86467 0.00023 -0.00061 0.00108 0.00047 1.86515 A3 1.79385 -0.00000 0.00084 -0.00241 -0.00157 1.79228 A4 1.79386 -0.00014 0.00116 -0.00188 -0.00072 1.79314 A5 1.91079 -0.00037 0.00147 -0.00145 0.00002 1.91081 A6 2.09614 0.00028 0.00073 0.00029 0.00102 2.09716 A7 2.27603 0.00009 -0.00221 0.00118 -0.00104 2.27500 A8 1.94969 0.00010 -0.00056 0.00021 -0.00036 1.94933 A9 2.00016 0.00023 -0.00191 0.00325 0.00134 2.00149 A10 2.15950 -0.00022 0.00169 -0.00261 -0.00092 2.15858 A11 2.12353 -0.00002 0.00022 -0.00064 -0.00042 2.12311 A12 1.92610 0.00028 -0.00155 0.00249 0.00093 1.92702 A13 2.21367 -0.00030 0.00199 -0.00294 -0.00096 2.21271 A14 2.14342 0.00002 -0.00042 0.00047 0.00004 2.14346 A15 1.92686 0.00033 -0.00180 0.00260 0.00081 1.92767 A16 1.88839 -0.00014 0.00133 -0.00190 -0.00057 1.88782 A17 1.90587 -0.00017 0.00125 -0.00162 -0.00037 1.90551 A18 1.96078 -0.00014 0.00122 -0.00184 -0.00062 1.96016 A19 1.87703 0.00002 -0.00039 0.00113 0.00074 1.87777 A20 1.90435 0.00010 -0.00161 0.00162 0.00001 1.90436 A21 1.97811 -0.00027 0.00242 -0.00214 0.00025 1.97836 A22 2.00674 0.00025 -0.00409 0.00523 0.00115 2.00789 A23 2.00540 0.00015 0.00146 -0.00201 -0.00056 2.00484 A24 2.11694 0.00007 -0.00114 -0.00016 -0.00130 2.11564 A25 2.10611 0.00003 -0.00021 0.00046 0.00024 2.10635 A26 2.03603 -0.00027 -0.00040 -0.00130 -0.00170 2.03433 A27 2.16740 0.00026 0.00177 0.00028 0.00206 2.16946 A28 1.94224 0.00010 0.00022 0.00156 0.00176 1.94400 A29 2.07409 -0.00009 -0.00130 0.00074 -0.00057 2.07353 A30 2.09431 -0.00001 0.00063 -0.00230 -0.00166 2.09265 A31 2.10097 -0.00026 -0.00021 -0.00099 -0.00123 2.09974 A32 2.07910 0.00023 -0.00053 0.00154 0.00102 2.08012 A33 2.10300 0.00002 0.00075 -0.00056 0.00021 2.10321 A34 2.11090 -0.00008 -0.00096 -0.00053 -0.00149 2.10941 A35 2.07657 -0.00007 -0.00020 -0.00058 -0.00079 2.07578 A36 2.08057 0.00015 0.00155 0.00040 0.00194 2.08251 A37 2.02139 0.00057 0.00244 0.00241 0.00483 2.02622 A38 2.06911 -0.00024 -0.00039 -0.00139 -0.00182 2.06729 A39 2.17593 -0.00033 -0.00041 -0.00212 -0.00257 2.17337 A40 2.14649 -0.00080 -0.00607 -0.00096 -0.00701 2.13947 A41 2.06707 0.00013 -0.00027 -0.00049 -0.00078 2.06629 A42 2.12281 -0.00048 -0.00318 -0.00028 -0.00349 2.11932 A43 2.08619 0.00036 0.00432 0.00075 0.00504 2.09123 A44 2.19196 -0.00024 0.00005 0.00045 0.00051 2.19247 A45 2.02729 0.00021 -0.00207 0.00243 0.00036 2.02765 A46 2.13541 -0.00005 -0.00305 0.00119 -0.00186 2.13355 A47 1.93362 -0.00007 0.00006 -0.00218 -0.00211 1.93151 A48 1.94382 0.00001 0.00232 -0.00164 0.00068 1.94449 A49 1.99085 0.00034 -0.00107 0.00211 0.00103 1.99188 A50 2.19620 -0.00001 -0.00033 0.00014 -0.00019 2.19601 A51 2.09603 -0.00033 0.00139 -0.00220 -0.00081 2.09522 A52 1.93086 0.00025 -0.00133 0.00223 0.00089 1.93175 A53 2.10229 -0.00008 -0.00067 -0.00042 -0.00109 2.10120 A54 2.25001 -0.00018 0.00202 -0.00185 0.00016 2.25017 A55 1.99780 -0.00023 0.00121 -0.00171 -0.00051 1.99730 A56 2.07818 -0.00012 0.00080 -0.00092 -0.00011 2.07807 A57 2.20715 0.00036 -0.00200 0.00263 0.00063 2.20778 A58 2.11754 0.00030 -0.00167 0.00220 0.00052 2.11807 A59 2.08825 -0.00012 0.00069 -0.00084 -0.00015 2.08810 A60 2.07739 -0.00018 0.00098 -0.00136 -0.00037 2.07702 A61 2.10730 0.00012 -0.00063 0.00082 0.00019 2.10749 A62 2.10316 -0.00016 0.00126 -0.00147 -0.00021 2.10295 A63 2.07266 0.00004 -0.00062 0.00064 0.00002 2.07268 A64 2.08791 0.00021 -0.00122 0.00147 0.00024 2.08815 A65 2.09847 0.00009 -0.00115 0.00135 0.00020 2.09867 A66 2.09679 -0.00030 0.00238 -0.00282 -0.00044 2.09635 A67 2.09842 -0.00045 0.00263 -0.00314 -0.00051 2.09791 A68 2.09187 0.00020 -0.00100 0.00132 0.00033 2.09220 A69 2.09289 0.00025 -0.00164 0.00182 0.00018 2.09308 A70 2.08738 0.00032 -0.00211 0.00239 0.00028 2.08765 A71 2.09663 -0.00032 0.00262 -0.00294 -0.00032 2.09631 A72 2.09918 0.00000 -0.00051 0.00055 0.00004 2.09922 A73 2.10795 -0.00001 0.00035 -0.00018 0.00017 2.10812 A74 2.08058 -0.00020 0.00186 -0.00215 -0.00029 2.08029 A75 2.09466 0.00021 -0.00221 0.00233 0.00012 2.09477 A76 3.14261 -0.00009 0.00088 -0.00424 -0.00337 3.13925 A77 3.14164 -0.00000 -0.00004 -0.00002 -0.00006 3.14158 D1 0.01122 -0.00017 -0.00020 -0.00624 -0.00645 0.00478 D2 3.13672 -0.00010 -0.00116 -0.00270 -0.00385 3.13287 D3 -0.01233 0.00017 0.00011 0.00645 0.00656 -0.00576 D4 3.12315 0.00003 0.00159 0.00027 0.00185 3.12500 D5 -0.84691 -0.00011 -0.00134 -0.00498 -0.00631 -0.85323 D6 1.69413 -0.00002 -0.00583 -0.00083 -0.00665 1.68748 D7 2.91656 0.00001 -0.00627 -0.00001 -0.00630 2.91026 D8 -0.00754 -0.00004 0.00036 -0.00150 -0.00114 -0.00869 D9 3.13390 0.00002 0.00015 0.00022 0.00037 3.13426 D10 0.00711 -0.00002 -0.00064 0.00034 -0.00030 0.00680 D11 -3.13763 0.00012 -0.00550 0.00709 0.00158 -3.13605 D12 -0.00002 -0.00008 -0.00046 -0.00165 -0.00211 -0.00214 D13 3.12111 -0.00006 -0.00090 -0.00095 -0.00185 3.11927 D14 0.00480 0.00007 0.00006 0.00198 0.00204 0.00684 D15 -3.13665 0.00002 0.00027 0.00030 0.00056 -3.13608 D16 -0.00472 0.00006 0.00073 0.00084 0.00157 -0.00315 D17 3.13986 -0.00007 0.00537 -0.00558 -0.00022 3.13964 D18 -3.12308 0.00003 0.00117 0.00006 0.00124 -3.12184 D19 0.02151 -0.00010 0.00581 -0.00636 -0.00055 0.02096 D20 -0.83475 -0.00004 0.01031 -0.00261 0.00770 -0.82705 D21 -2.98698 0.00002 0.00907 -0.00073 0.00834 -2.97865 D22 1.22543 0.00008 0.00953 -0.00067 0.00886 1.23429 D23 2.28151 -0.00002 0.00983 -0.00178 0.00805 2.28957 D24 0.12928 0.00004 0.00858 0.00010 0.00869 0.13797 D25 -1.94149 0.00010 0.00905 0.00016 0.00921 -1.93227 D26 -0.00676 0.00011 0.00025 0.00415 0.00439 -0.00236 D27 -3.13327 0.00005 0.00115 0.00081 0.00196 -3.13131 D28 -0.00315 0.00002 -0.00016 0.00103 0.00087 -0.00228 D29 -3.13478 -0.00001 -0.00035 0.00004 -0.00031 -3.13509 D30 1.16262 0.00014 -0.00174 0.00736 0.00561 1.16823 D31 -1.33617 -0.00002 0.00406 0.00092 0.00498 -1.33118 D32 -2.64054 0.00005 0.00426 0.00102 0.00529 -2.63525 D33 -3.01097 0.00010 -0.00048 0.00551 0.00502 -3.00595 D34 0.77342 -0.00006 0.00533 -0.00093 0.00440 0.77782 D35 -0.53095 0.00000 0.00552 -0.00083 0.00470 -0.52625 D36 -0.91518 0.00015 -0.00200 0.00715 0.00515 -0.91003 D37 2.86922 -0.00001 0.00381 0.00072 0.00452 2.87374 D38 1.56485 0.00006 0.00400 0.00082 0.00482 1.56967 D39 -0.03011 0.00003 0.00547 -0.00616 -0.00071 -0.03082 D40 -2.58335 -0.00016 0.00237 -0.00769 -0.00533 -2.58868 D41 2.45897 0.00001 0.00175 -0.00216 -0.00041 2.45856 D42 -0.09427 -0.00018 -0.00135 -0.00369 -0.00502 -0.09929 D43 0.08048 -0.00011 0.00229 -0.00541 -0.00313 0.07735 D44 2.66864 -0.00010 0.00357 -0.00321 0.00036 2.66901 D45 -2.38994 0.00014 -0.00413 0.00104 -0.00309 -2.39303 D46 0.19823 0.00014 -0.00285 0.00324 0.00040 0.19863 D47 -2.92773 -0.00009 -0.00027 0.00360 0.00335 -2.92438 D48 0.23007 -0.00007 -0.00115 0.00473 0.00358 0.23365 D49 -0.30134 0.00015 0.00300 0.00466 0.00766 -0.29368 D50 2.85645 0.00017 0.00212 0.00579 0.00790 2.86435 D51 2.24307 0.00015 0.00257 0.00385 0.00642 2.24950 D52 -0.88231 0.00017 0.00168 0.00498 0.00666 -0.87566 D53 0.10629 -0.00004 -0.00528 -0.00349 -0.00878 0.09752 D54 3.12208 0.00001 0.00161 -0.00371 -0.00207 3.12000 D55 -2.47398 -0.00010 -0.00802 -0.00414 -0.01216 -2.48614 D56 0.54181 -0.00006 -0.00113 -0.00435 -0.00546 0.53634 D57 1.27261 -0.00008 -0.00683 -0.00451 -0.01135 1.26126 D58 -1.99479 -0.00003 0.00006 -0.00472 -0.00465 -1.99944 D59 -0.20871 -0.00015 -0.00224 -0.00234 -0.00457 -0.21328 D60 -2.55753 -0.00002 -0.00264 0.00175 -0.00089 -2.55842 D61 2.28313 -0.00011 -0.00294 -0.00177 -0.00471 2.27843 D62 -0.06569 0.00002 -0.00334 0.00232 -0.00103 -0.06672 D63 3.13292 0.00008 -0.00247 0.00375 0.00126 3.13418 D64 -0.19667 0.00004 -0.00019 -0.00068 -0.00089 -0.19756 D65 -0.02510 0.00006 -0.00158 0.00262 0.00103 -0.02407 D66 2.92849 0.00002 0.00069 -0.00181 -0.00112 2.92737 D67 -2.82273 -0.00006 -0.00107 -0.00746 -0.00855 -2.83128 D68 0.50523 -0.00005 -0.00949 -0.00119 -0.01070 0.49453 D69 0.50313 -0.00003 -0.00321 -0.00312 -0.00636 0.49678 D70 -2.45209 -0.00002 -0.01163 0.00315 -0.00851 -2.46060 D71 -0.26650 0.00010 0.00476 0.00349 0.00822 -0.25828 D72 2.67587 0.00011 0.01380 -0.00308 0.01068 2.68656 D73 2.74458 0.00007 0.00497 0.00026 0.00522 2.74980 D74 -0.26706 -0.00002 -0.00242 0.00049 -0.00192 -0.26898 D75 -0.08823 -0.00000 0.00513 0.00263 0.00777 -0.08046 D76 3.03638 0.00008 0.00411 0.00640 0.01051 3.04689 D77 1.23981 0.00009 0.00554 0.00377 0.00931 1.24912 D78 -1.91876 0.00017 0.00452 0.00754 0.01206 -1.90671 D79 -2.69855 -0.00006 0.00505 -0.00054 0.00450 -2.69405 D80 0.42605 0.00001 0.00402 0.00323 0.00725 0.43330 D81 0.01153 -0.00014 -0.00001 -0.00569 -0.00570 0.00584 D82 -3.14089 -0.00011 0.00023 -0.00464 -0.00441 3.13788 D83 -3.12328 0.00001 -0.00162 0.00116 -0.00046 -3.12375 D84 0.00748 0.00004 -0.00138 0.00220 0.00082 0.00830 D85 -2.95952 0.00003 0.00045 0.00169 0.00214 -2.95738 D86 0.18250 0.00002 0.00029 0.00154 0.00184 0.18434 D87 0.19335 -0.00000 0.00020 0.00061 0.00081 0.19416 D88 -2.94782 -0.00000 0.00005 0.00046 0.00050 -2.94731 D89 -3.13298 0.00001 -0.00051 0.00043 -0.00009 -3.13307 D90 0.02009 0.00002 -0.00132 0.00142 0.00010 0.02019 D91 0.00819 0.00001 -0.00036 0.00058 0.00022 0.00840 D92 -3.12193 0.00002 -0.00117 0.00157 0.00040 -3.12153 D93 3.13497 -0.00001 0.00063 -0.00054 0.00009 3.13506 D94 -0.00516 -0.00001 0.00109 -0.00090 0.00020 -0.00496 D95 -0.00620 -0.00001 0.00049 -0.00069 -0.00021 -0.00641 D96 3.13685 -0.00001 0.00094 -0.00105 -0.00010 3.13675 D97 -0.00464 -0.00000 -0.00006 -0.00006 -0.00012 -0.00476 D98 -3.14034 0.00000 -0.00019 0.00026 0.00007 -3.14027 D99 3.12567 -0.00002 0.00075 -0.00105 -0.00030 3.12537 D100 -0.01003 -0.00001 0.00062 -0.00073 -0.00011 -0.01014 D101 -0.00097 -0.00000 0.00037 -0.00036 0.00000 -0.00097 D102 -3.13942 0.00000 0.00015 0.00004 0.00019 -3.13922 D103 3.13473 -0.00001 0.00049 -0.00067 -0.00019 3.13455 D104 -0.00371 -0.00000 0.00028 -0.00027 0.00001 -0.00371 D105 0.00293 0.00000 -0.00024 0.00025 0.00001 0.00293 D106 -3.14047 0.00001 -0.00038 0.00046 0.00009 -3.14038 D107 3.14137 -0.00000 -0.00003 -0.00015 -0.00018 3.14118 D108 -0.00202 0.00000 -0.00017 0.00006 -0.00011 -0.00213 D109 0.00072 0.00000 -0.00019 0.00028 0.00010 0.00081 D110 3.14084 0.00001 -0.00065 0.00064 -0.00001 3.14083 D111 -3.13907 0.00000 -0.00005 0.00007 0.00002 -3.13906 D112 0.00105 0.00001 -0.00051 0.00042 -0.00009 0.00096 Item Value Threshold Converged? Maximum Force 0.001134 0.000002 NO RMS Force 0.000220 0.000001 NO Maximum Displacement 0.057857 0.000006 NO RMS Displacement 0.012633 0.000004 NO Predicted change in Energy=-3.435441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.682028 5.266500 7.286013 2 9 0 -1.118213 8.020163 3.916866 3 9 0 3.885085 9.707250 3.952438 4 8 0 3.116232 5.639821 4.848416 5 1 0 3.297779 5.416395 3.914918 6 7 0 5.284061 7.439906 0.934190 7 7 0 4.390068 6.032077 2.449231 8 7 0 4.981866 7.079684 3.070236 9 7 0 2.052397 7.516706 8.463397 10 7 0 -0.491980 9.388173 15.396589 11 6 0 4.594381 6.297597 1.171501 12 6 0 5.504526 7.905165 2.153715 13 6 0 4.953447 7.180182 4.520320 14 6 0 3.549972 6.932500 5.041467 15 6 0 2.436276 8.029808 4.929267 16 6 0 1.072746 7.557809 4.592556 17 6 0 0.119520 8.436719 4.232663 18 6 0 0.357696 9.856869 4.413058 19 6 0 1.645481 10.254155 4.357822 20 6 0 2.666524 9.397360 4.439507 21 6 0 3.092158 7.558266 6.290760 22 6 0 2.311405 6.890109 7.351780 23 6 0 1.034338 5.483890 8.858137 24 6 0 1.328116 6.732017 9.333127 25 6 0 0.937530 7.286908 10.643986 26 6 0 0.396409 6.473488 11.647867 27 6 0 0.024719 7.009452 12.870374 28 6 0 0.197011 8.378222 13.107343 29 6 0 0.742645 9.200977 12.115853 30 6 0 1.108431 8.653359 10.896093 31 6 0 -0.183561 8.938092 14.372848 32 1 0 4.233505 5.642947 0.391935 33 1 0 6.026572 8.813235 2.414391 34 1 0 0.850016 6.500846 4.654687 35 1 0 -0.466488 10.481839 4.750480 36 1 0 3.729643 8.335781 6.698148 37 1 0 0.472620 4.692537 9.331780 38 1 0 0.270833 5.409167 11.485247 39 1 0 -0.391965 6.372375 13.641676 40 1 0 0.876431 10.260372 12.301322 41 1 0 1.530803 9.284336 10.123579 42 1 0 5.329980 8.160345 4.799331 43 1 0 5.603949 6.412598 4.946088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.174472 0.000000 3 F 5.973813 5.280201 0.000000 4 O 2.852751 4.946144 4.235315 0.000000 5 H 3.741310 5.126460 4.331025 0.976882 0.000000 6 N 7.618660 7.086760 4.025891 4.822961 4.113958 7 N 5.595896 6.037184 4.002691 2.744561 1.928834 8 N 5.652375 6.229948 2.980824 2.952240 2.513199 9 N 2.566483 5.565715 5.339099 4.209814 5.162456 10 N 9.353927 11.577895 12.256799 11.761517 12.726589 11 C 6.850709 6.567952 4.456730 4.017125 3.159752 12 C 6.922032 6.854386 3.017532 4.254074 3.763715 13 C 4.691846 6.159122 2.801778 2.419859 2.493732 14 C 3.361957 4.923382 2.999587 1.377105 1.905595 15 C 3.709315 3.695868 2.422200 2.486145 2.932750 16 C 3.588319 2.338938 3.597095 2.814246 3.161585 17 C 4.670617 1.343589 3.983999 4.145126 4.395980 18 C 5.574873 2.407904 3.560481 5.057920 5.348835 19 C 5.783799 3.580945 2.340783 4.867840 5.131294 20 C 5.112322 4.061288 1.348391 3.806382 4.064697 21 C 2.869004 4.855507 3.273319 2.400285 3.205389 22 C 1.742569 4.983767 4.687033 2.911665 3.867400 23 C 1.714158 5.956703 7.073147 4.520670 5.437199 24 C 2.542375 6.081095 6.658973 4.950039 5.913326 25 C 3.989024 7.072332 7.702139 6.406892 7.372242 26 C 4.704828 8.028366 9.046972 7.370548 8.326698 27 C 6.080267 9.082573 10.085144 8.705467 9.667003 28 C 6.765795 9.291011 9.958940 9.177721 10.143366 29 C 6.299992 8.490023 8.761997 8.433942 9.386538 30 C 4.983223 7.353128 7.552142 7.048906 8.000499 31 C 8.196600 10.537728 11.212958 10.605755 11.571101 32 H 7.360710 6.834997 5.414530 4.594402 3.652166 33 H 7.428801 7.344001 2.784029 4.946222 4.608299 34 H 3.023198 2.593575 4.470550 2.432001 2.777559 35 H 6.184239 2.679460 4.491441 6.024170 6.366050 36 H 3.736148 5.597933 3.073111 3.326557 4.056562 37 H 2.444844 6.551727 8.107378 5.290235 6.152063 38 H 4.432312 8.125708 9.395720 7.224751 8.153057 39 H 6.776346 9.890125 11.103868 9.495552 10.446910 40 H 7.123277 8.904844 8.891671 9.050526 9.982927 41 H 4.921144 6.865763 6.618496 6.604803 7.525334 42 H 5.278776 6.509808 2.279883 3.355016 3.527222 43 H 4.708530 6.987920 3.846630 2.606810 2.715540 6 7 8 9 10 6 N 0.000000 7 N 2.253120 0.000000 8 N 2.187184 1.354014 0.000000 9 N 8.193809 6.621105 6.152964 0.000000 10 N 15.694565 14.238394 13.683242 7.618753 0.000000 11 C 1.355302 1.320923 2.089736 7.817906 15.419982 12 C 1.323749 2.199501 1.339628 7.202790 14.612704 13 C 3.610691 2.434123 1.453840 4.906852 12.362084 14 C 4.487121 2.869880 2.440848 3.780692 11.384035 15 C 4.941508 3.736149 3.292227 3.591757 10.953752 16 C 5.579670 4.233949 4.222236 3.993097 11.069135 17 C 6.208546 5.215410 5.180269 4.741471 11.221072 18 C 6.497176 5.894545 5.558675 4.975301 11.026314 19 C 5.734154 5.385296 4.781904 4.951258 11.277102 20 C 4.792742 4.272813 3.550681 4.483939 11.403240 21 C 5.788894 4.332571 3.764547 2.408979 9.955437 22 C 7.093970 5.393704 5.049645 1.302077 8.877964 23 C 9.201906 7.255034 7.185356 2.307511 7.766880 24 C 9.310894 7.566604 7.259102 1.377225 6.865383 25 C 10.639355 8.980458 8.588439 2.459817 5.389439 26 C 11.815497 10.037881 9.745237 3.737840 4.830895 27 C 13.050611 11.340712 10.982757 4.877523 3.508141 28 C 13.226646 11.691086 11.194845 5.074534 2.595256 29 C 12.196533 10.806905 10.212446 4.229970 3.510352 30 C 10.869585 9.433438 8.872654 2.846236 4.832777 31 C 14.585506 13.097162 12.565204 6.476222 1.160061 32 H 2.150992 2.099619 3.130104 8.568355 16.170855 33 H 2.151360 3.227103 2.127614 7.352927 14.538210 34 H 5.863846 4.197112 4.462928 4.121161 11.203842 35 H 7.542297 6.977267 6.639461 5.377969 10.702168 36 H 6.036722 4.878167 4.038265 2.569074 9.725868 37 H 10.060691 8.031827 8.077048 3.350480 7.730547 38 H 11.856692 9.950161 9.787588 4.092342 5.631427 39 H 13.958406 12.175979 11.879970 5.839432 3.490667 40 H 12.513750 11.282191 10.591711 4.862126 3.494847 41 H 10.096224 8.811822 8.155978 2.480480 5.648635 42 H 3.931979 3.306952 2.068522 4.958044 12.153380 43 H 4.153674 2.802249 2.085860 5.118988 12.459028 11 12 13 14 15 11 C 0.000000 12 C 2.092220 0.000000 13 C 3.481734 2.535765 0.000000 14 C 4.058390 3.620148 1.517459 0.000000 15 C 4.666773 4.139249 2.687983 1.567480 0.000000 16 C 5.068891 5.070431 3.899700 2.594067 1.481679 17 C 5.828459 5.796797 5.002847 3.832080 2.453200 18 C 6.412925 5.950095 5.319500 4.374638 2.815158 19 C 5.873926 5.026736 4.518667 3.889453 2.428914 20 C 4.899492 3.937733 3.186287 2.686703 1.470740 21 C 5.482041 4.801562 2.596498 1.470343 1.583098 22 C 6.615050 6.184354 3.883515 2.621715 2.680127 23 C 8.510017 8.413943 6.087157 4.795191 4.887039 24 C 8.801667 8.388244 6.042101 4.836856 4.722951 25 C 10.201924 9.660455 7.323815 6.191823 5.954507 26 C 11.287522 10.875729 8.489284 7.334860 7.191855 27 C 12.579832 12.069688 9.697675 8.586332 8.361694 28 C 12.889150 12.180947 9.889183 8.853859 8.486262 29 C 11.960113 11.117501 8.916646 7.941914 7.475764 30 C 10.595714 9.814001 7.589788 6.572604 6.144510 31 C 14.285535 13.517710 11.249507 10.248723 9.842243 32 H 1.080056 3.136398 4.463739 4.873224 5.432726 33 H 3.150298 1.079386 2.872872 4.070902 4.452930 34 H 5.118023 5.467306 4.161453 2.761464 2.220211 35 H 7.478594 7.002531 6.350559 5.367908 3.804006 36 H 5.953637 4.897704 2.752460 2.178548 2.212546 37 H 9.281987 9.336256 7.029675 5.735356 5.863058 38 H 11.218544 10.986311 8.577504 7.388883 7.384970 39 H 13.430357 13.003511 10.603071 9.477141 9.308712 40 H 12.385462 11.399132 9.308793 8.421879 7.858482 41 H 9.921987 9.011732 6.894814 5.952817 5.419834 42 H 4.143922 2.663620 1.086436 2.175928 2.899560 43 H 3.908958 3.167804 1.092528 2.120900 3.556656 16 17 18 19 20 16 C 0.000000 17 C 1.345602 0.000000 18 C 2.414371 1.451239 0.000000 19 C 2.766479 2.376404 1.348806 0.000000 20 C 2.438749 2.729990 2.354259 1.335402 0.000000 21 C 2.638546 3.720755 4.035669 3.618969 2.643969 22 C 3.097325 4.114031 4.610285 4.552367 3.859242 23 C 4.743185 5.563371 6.272122 6.586483 6.124016 24 C 4.818730 5.511936 5.908764 6.104083 5.730873 25 C 6.059000 6.564775 6.765011 6.987246 6.777831 26 C 7.170119 7.675689 7.986941 8.306526 8.103265 27 C 8.361898 8.755349 8.929997 9.253026 9.152090 28 C 8.598930 8.875211 8.820590 9.064839 9.070200 29 C 7.707721 7.944624 7.740247 7.881074 7.916196 30 C 6.398132 6.739895 6.636399 6.752774 6.683465 31 C 9.956787 10.157095 10.016713 10.265386 10.344331 32 H 5.594846 6.283408 6.996317 6.609793 5.738805 33 H 5.555258 6.192022 6.100819 5.004711 3.966386 34 H 1.081961 2.111713 3.400537 3.848145 3.425755 35 H 3.308192 2.189534 1.087990 2.160193 3.329949 36 H 3.478198 4.372847 4.348031 3.674372 2.712680 37 H 5.570474 6.335974 7.132836 7.552976 7.133225 38 H 7.264222 7.860594 8.354966 8.727184 8.443191 39 H 9.243225 9.646381 9.892982 10.266905 10.157992 40 H 8.171136 8.306737 7.915593 7.980643 8.109092 41 H 5.812309 6.116622 5.857817 5.847875 5.797526 42 H 4.304631 5.248465 5.267923 4.260810 2.958662 43 H 4.687035 5.889397 6.298435 5.547349 4.218281 21 22 23 24 25 21 C 0.000000 22 C 1.477082 0.000000 23 C 3.889612 2.424348 0.000000 24 C 3.612551 2.217563 1.367385 0.000000 25 C 4.864836 3.589374 2.539587 1.476080 0.000000 26 C 6.094456 4.721986 3.028011 2.508573 1.400800 27 C 7.280226 5.974785 4.409616 3.779938 2.422191 28 C 7.451175 6.309648 5.209033 4.270140 2.794184 29 C 6.492335 5.522455 4.951215 3.765913 2.422402 30 C 5.132591 4.137434 3.768858 2.486500 1.399984 31 C 8.829179 7.727515 6.620183 5.705324 4.229381 32 H 6.306128 7.327299 9.051881 9.464262 10.893603 33 H 5.021153 6.471375 8.805044 8.618345 9.795624 34 H 2.970197 3.092166 4.328644 4.708483 6.041295 35 H 4.856306 5.232971 6.641146 6.187279 6.849253 36 H 1.084842 2.128051 4.479230 3.909285 4.946278 37 H 4.931752 3.482937 1.079863 2.211640 2.944280 38 H 6.289769 4.841763 2.736828 2.738503 2.162895 39 H 8.220792 6.865789 5.070108 4.653130 3.404420 40 H 6.952531 6.157581 5.890266 4.632871 3.404701 41 H 4.484155 3.744935 4.036237 2.679595 2.147677 42 H 2.755850 4.152142 6.487670 6.213722 7.363185 43 H 3.070797 4.105632 6.086705 6.134402 7.416598 26 27 28 29 30 26 C 0.000000 27 C 1.385617 0.000000 28 C 2.407871 1.399775 0.000000 29 C 2.788922 2.426417 1.399176 0.000000 30 C 2.413292 2.788305 2.407491 1.386181 0.000000 31 C 3.719699 2.453663 1.435197 2.453772 3.719965 32 H 11.920952 13.239813 13.618245 12.739542 11.365122 33 H 11.064820 12.190302 12.186560 11.053895 9.805761 34 H 7.007929 8.272684 8.683222 7.935441 6.607211 35 H 8.024053 8.844854 8.643067 7.573066 6.602445 36 H 6.251264 7.319972 7.318407 6.246779 4.959270 37 H 2.922645 4.253276 5.283476 5.305658 4.305745 38 H 1.083971 2.130742 3.384071 3.872737 3.401978 39 H 2.146400 1.083697 2.157737 3.408294 3.871989 40 H 3.872715 3.408477 2.157259 1.083797 2.147320 41 H 3.392812 3.871469 3.391591 2.144131 1.083194 42 H 8.607442 9.726874 9.768209 8.698163 7.432028 43 H 8.487404 9.709704 9.985226 9.100157 7.786736 31 32 33 34 35 31 C 0.000000 32 H 15.027787 0.000000 33 H 13.475387 4.166070 0.000000 34 H 10.072293 5.509541 6.096130 0.000000 35 H 9.749522 8.031297 7.099393 4.194123 0.000000 36 H 8.635796 6.875576 4.884099 3.979318 5.099656 37 H 6.623268 9.745171 9.781452 5.028678 7.442194 38 H 4.582360 11.782147 11.269279 6.941452 8.463612 39 H 2.675994 14.052853 13.160826 9.073312 9.795235 40 H 2.676421 13.206970 11.241423 8.520901 7.672529 41 H 4.595130 10.736350 8.936748 6.174145 5.856055 42 H 11.075028 5.192754 2.568939 4.779638 6.244259 43 H 11.346242 4.817757 3.514421 4.763673 7.310758 36 37 38 39 40 36 H 0.000000 37 H 5.551346 0.000000 38 H 6.591263 2.278530 0.000000 39 H 8.309946 4.705802 2.453010 0.000000 40 H 6.575746 6.323135 4.956503 4.303707 0.000000 41 H 4.179502 4.778213 4.296347 4.955155 2.474554 42 H 2.489450 7.494180 8.824138 10.682909 8.973521 43 H 3.206457 6.965877 8.497623 10.562474 9.552710 41 42 43 41 H 0.000000 42 H 6.636619 0.000000 43 H 7.186363 1.775166 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3246782 0.0642268 0.0618831 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.6335543205 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.5994361921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.007971 -0.001306 0.001370 Rot= 1.000000 0.000005 0.000103 -0.000159 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= 36771003. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2254 2171. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2439 2015. Error on total polarization charges = 0.00911 SCF Done: E(RwB97XD) = -1754.31268829 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000370742 -0.000056563 -0.000012022 2 9 0.000578396 0.000249029 0.000144882 3 9 0.000809949 0.000130371 -0.000211873 4 8 0.000196043 0.000414852 0.000492371 5 1 0.000076522 -0.000157581 -0.000774094 6 7 -0.000223543 -0.000198652 0.001146039 7 7 -0.000293110 -0.000056923 -0.000124841 8 7 -0.000078443 0.000129779 0.001102820 9 7 0.000023079 -0.000390780 -0.000283328 10 7 0.000142411 -0.000087259 -0.000411389 11 6 0.000217579 0.000077879 -0.000409671 12 6 0.000246189 0.000022652 -0.001060965 13 6 0.000050265 -0.000165319 -0.000366540 14 6 -0.000284129 -0.000172169 0.000050351 15 6 -0.000417176 0.000445100 -0.000304144 16 6 0.000479836 -0.000395936 0.000099121 17 6 -0.000908895 0.000253383 -0.000212891 18 6 0.000421892 -0.000860733 0.000010806 19 6 0.000149426 0.000496348 -0.000147767 20 6 -0.000968375 -0.000245096 0.000356215 21 6 0.000186249 -0.000147144 0.000099603 22 6 -0.000268103 0.000207958 0.000261769 23 6 -0.000083220 0.000192267 -0.000188593 24 6 0.000035455 0.000087734 0.000156340 25 6 0.000042671 -0.000187064 0.000039264 26 6 0.000021216 0.000443307 0.000073714 27 6 0.000207856 0.000115766 -0.000470788 28 6 -0.000009597 0.000290763 0.000198634 29 6 -0.000043204 -0.000674223 -0.000242309 30 6 -0.000051852 0.000123202 0.000088507 31 6 -0.000236338 0.000026019 0.000589299 32 1 -0.000019625 -0.000057431 -0.000134862 33 1 -0.000058623 0.000240078 -0.000037885 34 1 -0.000131341 -0.000050870 0.000098895 35 1 -0.000141655 0.000102582 -0.000002358 36 1 0.000027155 0.000130539 0.000125663 37 1 -0.000148329 -0.000017348 0.000154296 38 1 0.000024888 -0.000215167 -0.000096285 39 1 -0.000067782 0.000007442 0.000189511 40 1 -0.000024229 0.000138013 0.000127246 41 1 0.000077831 -0.000052300 -0.000145642 42 1 -0.000041193 0.000132695 -0.000003748 43 1 0.000113114 -0.000269199 0.000036651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146039 RMS 0.000327029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839163 RMS 0.000171370 Search for a local minimum. Step number 5 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.25D-05 DEPred=-3.44D-05 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 5.0454D-01 1.6426D-01 Trust test= 9.45D-01 RLast= 5.48D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00437 0.00972 0.01086 0.01089 0.01138 Eigenvalues --- 0.01443 0.01564 0.01604 0.01612 0.01650 Eigenvalues --- 0.01696 0.01787 0.01821 0.01847 0.01989 Eigenvalues --- 0.02078 0.02099 0.02105 0.02141 0.02152 Eigenvalues --- 0.02158 0.02187 0.02188 0.02213 0.02214 Eigenvalues --- 0.02217 0.02250 0.02383 0.02390 0.02467 Eigenvalues --- 0.02495 0.02537 0.02569 0.02611 0.02695 Eigenvalues --- 0.02834 0.03556 0.04575 0.05041 0.05584 Eigenvalues --- 0.06538 0.09168 0.09221 0.10832 0.12392 Eigenvalues --- 0.12905 0.15782 0.15989 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16038 0.16121 Eigenvalues --- 0.16230 0.17481 0.17885 0.20339 0.20844 Eigenvalues --- 0.22014 0.22585 0.23025 0.23129 0.23421 Eigenvalues --- 0.23736 0.24139 0.24429 0.24510 0.24572 Eigenvalues --- 0.24912 0.24997 0.25000 0.25000 0.25210 Eigenvalues --- 0.28039 0.29852 0.30498 0.30561 0.30896 Eigenvalues --- 0.32039 0.33348 0.33386 0.34434 0.34939 Eigenvalues --- 0.35003 0.35113 0.35128 0.35305 0.35379 Eigenvalues --- 0.35391 0.35426 0.35511 0.35571 0.35705 Eigenvalues --- 0.35906 0.35927 0.36143 0.37123 0.40187 Eigenvalues --- 0.40681 0.41933 0.42553 0.45788 0.46014 Eigenvalues --- 0.46765 0.47931 0.48241 0.48488 0.49017 Eigenvalues --- 0.49733 0.51123 0.52059 0.53002 0.54307 Eigenvalues --- 0.55246 0.56439 0.57876 0.59711 0.60835 Eigenvalues --- 0.61982 0.65474 1.28586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.75544805D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33262 0.20996 -0.09002 -0.44848 -0.00407 Iteration 1 RMS(Cart)= 0.01165668 RMS(Int)= 0.00002579 Iteration 2 RMS(Cart)= 0.00005232 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29298 -0.00005 -0.00045 -0.00009 -0.00054 3.29244 R2 3.23929 0.00018 -0.00056 0.00074 0.00018 3.23947 R3 2.53901 -0.00064 0.00189 -0.00160 0.00029 2.53930 R4 2.54809 0.00084 -0.00150 0.00183 0.00033 2.54842 R5 1.84604 0.00079 -0.00090 0.00177 0.00087 1.84691 R6 2.60235 -0.00029 -0.00094 -0.00018 -0.00112 2.60123 R7 2.56115 -0.00033 0.00037 -0.00081 -0.00044 2.56071 R8 2.50152 -0.00067 0.00108 -0.00129 -0.00021 2.50131 R9 2.55871 0.00043 -0.00151 0.00141 -0.00010 2.55862 R10 2.49618 0.00010 0.00010 0.00013 0.00023 2.49641 R11 2.53153 0.00046 -0.00098 0.00108 0.00010 2.53163 R12 2.74736 -0.00049 0.00089 -0.00145 -0.00057 2.74679 R13 2.46057 -0.00041 0.00065 -0.00080 -0.00015 2.46042 R14 2.60258 -0.00017 -0.00035 -0.00028 -0.00063 2.60195 R15 2.19220 -0.00043 0.00020 -0.00039 -0.00018 2.19201 R16 2.04101 0.00014 -0.00029 0.00051 0.00021 2.04122 R17 2.03974 0.00016 -0.00021 0.00048 0.00027 2.04002 R18 2.86758 -0.00016 -0.00036 -0.00016 -0.00052 2.86707 R19 2.05307 0.00010 -0.00009 0.00018 0.00009 2.05316 R20 2.06458 0.00027 -0.00028 0.00088 0.00060 2.06518 R21 2.96211 -0.00006 0.00419 -0.00078 0.00342 2.96552 R22 2.77855 0.00019 -0.00161 0.00062 -0.00101 2.77754 R23 2.79997 -0.00014 -0.00220 0.00048 -0.00174 2.79823 R24 2.77930 -0.00005 -0.00331 0.00153 -0.00177 2.77753 R25 2.99162 0.00018 0.00266 0.00022 0.00290 2.99452 R26 2.54282 0.00023 -0.00007 0.00037 0.00028 2.54310 R27 2.04461 0.00008 -0.00023 0.00032 0.00009 2.04470 R28 2.74244 -0.00030 -0.00208 -0.00023 -0.00231 2.74014 R29 2.54887 0.00006 0.00303 -0.00102 0.00202 2.55089 R30 2.05600 0.00017 -0.00007 0.00045 0.00038 2.05638 R31 2.52354 -0.00011 0.00333 -0.00130 0.00204 2.52558 R32 2.79128 0.00003 -0.00009 0.00001 -0.00008 2.79120 R33 2.05005 0.00016 -0.00023 0.00052 0.00029 2.05034 R34 2.58398 -0.00007 0.00025 -0.00016 0.00008 2.58407 R35 2.04065 0.00016 -0.00028 0.00051 0.00023 2.04088 R36 2.78939 -0.00010 0.00031 -0.00035 -0.00004 2.78935 R37 2.64713 -0.00022 0.00024 -0.00056 -0.00032 2.64681 R38 2.64559 -0.00011 -0.00037 -0.00017 -0.00054 2.64504 R39 2.61844 -0.00006 0.00037 -0.00017 0.00019 2.61863 R40 2.04841 0.00022 -0.00036 0.00072 0.00036 2.04877 R41 2.64519 -0.00010 -0.00016 -0.00020 -0.00036 2.64483 R42 2.04789 0.00016 -0.00030 0.00051 0.00022 2.04811 R43 2.64406 -0.00011 -0.00005 -0.00023 -0.00028 2.64378 R44 2.71213 0.00016 0.00007 0.00040 0.00047 2.71260 R45 2.61950 -0.00002 0.00045 -0.00012 0.00033 2.61983 R46 2.04808 0.00015 -0.00036 0.00052 0.00016 2.04824 R47 2.04694 0.00010 -0.00008 0.00032 0.00024 2.04718 A1 1.55449 -0.00008 -0.00032 -0.00016 -0.00048 1.55401 A2 1.86515 0.00001 -0.00080 0.00084 0.00004 1.86518 A3 1.79228 0.00060 -0.00249 0.00277 0.00028 1.79256 A4 1.79314 0.00003 -0.00140 0.00134 -0.00006 1.79308 A5 1.91081 -0.00021 0.00100 -0.00096 0.00004 1.91085 A6 2.09716 -0.00006 0.00082 -0.00060 0.00023 2.09739 A7 2.27500 0.00027 -0.00185 0.00156 -0.00029 2.27471 A8 1.94933 0.00020 -0.00063 0.00072 0.00009 1.94942 A9 2.00149 -0.00024 0.00206 -0.00214 -0.00008 2.00141 A10 2.15858 0.00007 -0.00092 0.00071 -0.00021 2.15837 A11 2.12311 0.00017 -0.00115 0.00144 0.00029 2.12341 A12 1.92702 -0.00017 0.00083 -0.00099 -0.00016 1.92686 A13 2.21271 0.00001 -0.00037 -0.00000 -0.00037 2.21233 A14 2.14346 0.00016 -0.00046 0.00100 0.00054 2.14399 A15 1.92767 -0.00041 0.00079 -0.00221 -0.00143 1.92624 A16 1.88782 0.00013 -0.00076 0.00088 0.00012 1.88794 A17 1.90551 0.00010 0.00090 -0.00084 0.00005 1.90556 A18 1.96016 0.00006 -0.00093 0.00072 -0.00021 1.95995 A19 1.87777 0.00012 0.00071 0.00009 0.00079 1.87856 A20 1.90436 0.00001 -0.00066 0.00135 0.00070 1.90506 A21 1.97836 -0.00020 0.00214 -0.00261 -0.00049 1.97787 A22 2.00789 0.00012 0.00033 -0.00066 -0.00034 2.00756 A23 2.00484 0.00022 -0.00007 0.00181 0.00173 2.00657 A24 2.11564 -0.00002 -0.00449 0.00278 -0.00171 2.11393 A25 2.10635 -0.00002 0.00064 0.00017 0.00081 2.10715 A26 2.03433 -0.00009 -0.00014 -0.00150 -0.00163 2.03270 A27 2.16946 -0.00012 -0.00070 0.00077 0.00008 2.16953 A28 1.94400 0.00021 0.00149 0.00059 0.00207 1.94607 A29 2.07353 -0.00003 -0.00010 -0.00035 -0.00044 2.07309 A30 2.09265 -0.00013 -0.00044 -0.00010 -0.00054 2.09211 A31 2.09974 -0.00024 -0.00134 -0.00008 -0.00146 2.09828 A32 2.08012 0.00021 0.00075 0.00048 0.00126 2.08138 A33 2.10321 0.00003 0.00059 -0.00043 0.00019 2.10339 A34 2.10941 0.00010 -0.00163 0.00083 -0.00078 2.10863 A35 2.07578 -0.00003 -0.00048 -0.00013 -0.00061 2.07518 A36 2.08251 -0.00007 0.00208 -0.00083 0.00122 2.08373 A37 2.02622 0.00043 0.00416 0.00053 0.00468 2.03089 A38 2.06729 -0.00021 -0.00144 -0.00031 -0.00175 2.06554 A39 2.17337 -0.00020 -0.00199 -0.00015 -0.00216 2.17121 A40 2.13947 -0.00044 -0.00740 0.00097 -0.00644 2.13303 A41 2.06629 -0.00020 -0.00217 0.00085 -0.00133 2.06496 A42 2.11932 0.00004 -0.00235 -0.00006 -0.00241 2.11691 A43 2.09123 0.00015 0.00512 -0.00084 0.00426 2.09549 A44 2.19247 0.00007 0.00051 0.00018 0.00070 2.19316 A45 2.02765 0.00005 -0.00056 0.00109 0.00053 2.02819 A46 2.13355 0.00009 -0.00151 0.00015 -0.00136 2.13219 A47 1.93151 0.00000 -0.00205 0.00037 -0.00169 1.92982 A48 1.94449 -0.00010 0.00127 -0.00097 0.00029 1.94478 A49 1.99188 0.00001 0.00056 -0.00015 0.00041 1.99229 A50 2.19601 0.00014 -0.00030 0.00057 0.00027 2.19628 A51 2.09522 -0.00015 -0.00028 -0.00041 -0.00069 2.09452 A52 1.93175 -0.00003 0.00038 -0.00002 0.00036 1.93211 A53 2.10120 0.00015 -0.00134 0.00115 -0.00019 2.10101 A54 2.25017 -0.00012 0.00096 -0.00112 -0.00016 2.25002 A55 1.99730 -0.00010 -0.00001 -0.00040 -0.00040 1.99690 A56 2.07807 -0.00005 0.00012 -0.00022 -0.00010 2.07797 A57 2.20778 0.00015 -0.00012 0.00061 0.00049 2.20827 A58 2.11807 0.00013 -0.00010 0.00055 0.00044 2.11851 A59 2.08810 -0.00007 0.00007 -0.00026 -0.00019 2.08791 A60 2.07702 -0.00006 0.00003 -0.00028 -0.00025 2.07677 A61 2.10749 0.00006 -0.00007 0.00023 0.00016 2.10765 A62 2.10295 -0.00011 0.00039 -0.00072 -0.00033 2.10262 A63 2.07268 0.00005 -0.00031 0.00048 0.00017 2.07285 A64 2.08815 0.00014 -0.00032 0.00066 0.00034 2.08849 A65 2.09867 0.00006 -0.00030 0.00061 0.00031 2.09898 A66 2.09635 -0.00020 0.00063 -0.00127 -0.00065 2.09570 A67 2.09791 -0.00029 0.00068 -0.00141 -0.00072 2.09718 A68 2.09220 0.00006 -0.00018 0.00039 0.00022 2.09241 A69 2.09308 0.00023 -0.00051 0.00101 0.00051 2.09358 A70 2.08765 0.00023 -0.00066 0.00121 0.00055 2.08820 A71 2.09631 -0.00023 0.00083 -0.00144 -0.00061 2.09570 A72 2.09922 -0.00000 -0.00017 0.00023 0.00007 2.09928 A73 2.10812 -0.00008 0.00034 -0.00042 -0.00008 2.10804 A74 2.08029 -0.00010 0.00048 -0.00083 -0.00036 2.07993 A75 2.09477 0.00018 -0.00082 0.00125 0.00044 2.09521 A76 3.13925 0.00020 -0.00076 0.00841 0.00764 3.14689 A77 3.14158 0.00000 0.00005 0.00001 0.00006 3.14164 D1 0.00478 0.00015 0.00182 0.00085 0.00267 0.00745 D2 3.13287 0.00010 0.00009 0.00147 0.00155 3.13442 D3 -0.00576 -0.00015 -0.00153 -0.00118 -0.00271 -0.00847 D4 3.12500 -0.00006 -0.00064 -0.00090 -0.00154 3.12346 D5 -0.85323 0.00001 -0.00435 0.00028 -0.00407 -0.85729 D6 1.68748 -0.00015 -0.00893 0.00057 -0.00837 1.67912 D7 2.91026 0.00001 -0.00835 0.00112 -0.00723 2.90304 D8 -0.00869 0.00006 -0.00006 0.00144 0.00138 -0.00730 D9 3.13426 -0.00001 -0.00067 0.00048 -0.00019 3.13407 D10 0.00680 -0.00001 0.00100 -0.00124 -0.00024 0.00656 D11 -3.13605 0.00007 -0.00162 0.00355 0.00192 -3.13413 D12 -0.00214 0.00008 0.00146 0.00016 0.00163 -0.00051 D13 3.11927 0.00006 0.00019 0.00039 0.00058 3.11985 D14 0.00684 -0.00009 -0.00086 -0.00102 -0.00189 0.00495 D15 -3.13608 -0.00002 -0.00026 -0.00009 -0.00035 -3.13643 D16 -0.00315 -0.00005 -0.00162 0.00073 -0.00089 -0.00405 D17 3.13964 -0.00012 0.00088 -0.00383 -0.00295 3.13669 D18 -3.12184 -0.00002 -0.00022 0.00051 0.00028 -3.12156 D19 0.02096 -0.00009 0.00228 -0.00405 -0.00178 0.01918 D20 -0.82705 -0.00002 0.00688 -0.00147 0.00541 -0.82164 D21 -2.97865 0.00008 0.00803 -0.00153 0.00650 -2.97215 D22 1.23429 -0.00006 0.00874 -0.00318 0.00556 1.23986 D23 2.28957 -0.00006 0.00535 -0.00123 0.00412 2.29369 D24 0.13797 0.00004 0.00650 -0.00129 0.00521 0.14318 D25 -1.93227 -0.00010 0.00722 -0.00294 0.00427 -1.92800 D26 -0.00236 -0.00010 -0.00156 -0.00027 -0.00184 -0.00420 D27 -3.13131 -0.00006 0.00006 -0.00086 -0.00080 -3.13210 D28 -0.00228 -0.00002 0.00034 -0.00068 -0.00034 -0.00261 D29 -3.13509 0.00001 0.00142 -0.00064 0.00078 -3.13431 D30 1.16823 -0.00004 0.00033 0.00045 0.00078 1.16901 D31 -1.33118 0.00008 0.00319 0.00163 0.00481 -1.32637 D32 -2.63525 0.00004 0.00435 0.00011 0.00447 -2.63078 D33 -3.00595 -0.00012 -0.00071 0.00051 -0.00020 -3.00616 D34 0.77782 0.00000 0.00214 0.00169 0.00382 0.78164 D35 -0.52625 -0.00004 0.00330 0.00017 0.00348 -0.52277 D36 -0.91003 0.00000 -0.00162 0.00268 0.00106 -0.90897 D37 2.87374 0.00013 0.00124 0.00385 0.00508 2.87883 D38 1.56967 0.00008 0.00239 0.00234 0.00474 1.57441 D39 -0.03082 0.00020 0.00053 0.00195 0.00246 -0.02837 D40 -2.58868 0.00014 -0.00124 0.00208 0.00084 -2.58784 D41 2.45856 -0.00004 -0.00181 0.00012 -0.00170 2.45686 D42 -0.09929 -0.00009 -0.00358 0.00025 -0.00332 -0.10261 D43 0.07735 -0.00003 -0.00186 0.00132 -0.00054 0.07682 D44 2.66901 -0.00000 0.00111 0.00170 0.00281 2.67181 D45 -2.39303 0.00004 -0.00672 0.00323 -0.00349 -2.39652 D46 0.19863 0.00006 -0.00376 0.00361 -0.00015 0.19847 D47 -2.92438 0.00009 0.00377 0.00167 0.00545 -2.91893 D48 0.23365 0.00011 0.00314 0.00296 0.00609 0.23975 D49 -0.29368 0.00005 0.00467 0.00173 0.00640 -0.28728 D50 2.86435 0.00006 0.00404 0.00301 0.00704 2.87140 D51 2.24950 0.00007 0.00599 0.00193 0.00793 2.25743 D52 -0.87566 0.00009 0.00537 0.00322 0.00857 -0.86708 D53 0.09752 -0.00004 -0.00688 -0.00254 -0.00943 0.08809 D54 3.12000 -0.00002 -0.00172 -0.00293 -0.00465 3.11535 D55 -2.48614 -0.00001 -0.00815 -0.00181 -0.00995 -2.49609 D56 0.53634 0.00000 -0.00298 -0.00220 -0.00517 0.53117 D57 1.26126 -0.00008 -0.00963 -0.00192 -0.01155 1.24971 D58 -1.99944 -0.00007 -0.00447 -0.00231 -0.00677 -2.00621 D59 -0.21328 -0.00010 -0.00252 -0.00154 -0.00406 -0.21733 D60 -2.55842 -0.00004 -0.00029 -0.00058 -0.00087 -2.55929 D61 2.27843 0.00005 -0.00041 -0.00110 -0.00150 2.27692 D62 -0.06672 0.00011 0.00183 -0.00014 0.00168 -0.06504 D63 3.13418 0.00003 0.00088 -0.00052 0.00032 3.13451 D64 -0.19756 0.00005 0.00061 -0.00135 -0.00077 -0.19833 D65 -0.02407 0.00001 0.00151 -0.00182 -0.00032 -0.02438 D66 2.92737 0.00003 0.00125 -0.00264 -0.00141 2.92597 D67 -2.83128 0.00006 -0.00618 0.00068 -0.00552 -2.83680 D68 0.49453 -0.00002 -0.00993 0.00032 -0.00963 0.48490 D69 0.49678 0.00003 -0.00578 0.00139 -0.00443 0.49235 D70 -2.46060 -0.00006 -0.00954 0.00103 -0.00854 -2.46914 D71 -0.25828 -0.00005 0.00704 -0.00181 0.00520 -0.25308 D72 2.68656 0.00005 0.01118 -0.00144 0.00970 2.69626 D73 2.74980 0.00004 0.00307 0.00194 0.00501 2.75481 D74 -0.26898 0.00004 -0.00229 0.00228 -0.00001 -0.26899 D75 -0.08046 0.00010 0.00959 0.00056 0.01015 -0.07031 D76 3.04689 0.00005 0.00777 0.00121 0.00898 3.05587 D77 1.24912 0.00006 0.01078 0.00010 0.01088 1.26000 D78 -1.90671 0.00001 0.00896 0.00075 0.00971 -1.89700 D79 -2.69405 0.00004 0.00722 -0.00033 0.00689 -2.68717 D80 0.43330 -0.00001 0.00540 0.00031 0.00572 0.43902 D81 0.00584 0.00013 0.00103 0.00131 0.00234 0.00818 D82 3.13788 0.00010 -0.00014 0.00126 0.00112 3.13900 D83 -3.12375 0.00003 0.00007 0.00098 0.00105 -3.12270 D84 0.00830 0.00000 -0.00110 0.00093 -0.00017 0.00813 D85 -2.95738 -0.00002 0.00051 -0.00008 0.00043 -2.95695 D86 0.18434 -0.00001 0.00019 0.00043 0.00062 0.18495 D87 0.19416 0.00002 0.00172 -0.00003 0.00169 0.19585 D88 -2.94731 0.00003 0.00141 0.00048 0.00189 -2.94543 D89 -3.13307 0.00001 -0.00034 0.00063 0.00029 -3.13278 D90 0.02019 0.00002 -0.00051 0.00103 0.00052 0.02071 D91 0.00840 0.00000 -0.00002 0.00013 0.00010 0.00850 D92 -3.12153 0.00001 -0.00020 0.00053 0.00033 -3.12119 D93 3.13506 -0.00001 0.00031 -0.00067 -0.00036 3.13470 D94 -0.00496 -0.00002 0.00065 -0.00111 -0.00046 -0.00542 D95 -0.00641 -0.00000 0.00000 -0.00017 -0.00017 -0.00658 D96 3.13675 -0.00001 0.00034 -0.00061 -0.00027 3.13648 D97 -0.00476 0.00000 -0.00005 0.00009 0.00004 -0.00472 D98 -3.14027 0.00000 0.00002 0.00006 0.00008 -3.14019 D99 3.12537 -0.00001 0.00012 -0.00031 -0.00019 3.12518 D100 -0.01014 -0.00001 0.00020 -0.00035 -0.00015 -0.01029 D101 -0.00097 -0.00001 0.00015 -0.00026 -0.00012 -0.00109 D102 -3.13922 -0.00001 0.00024 -0.00032 -0.00008 -3.13931 D103 3.13455 -0.00000 0.00007 -0.00022 -0.00015 3.13439 D104 -0.00371 -0.00001 0.00016 -0.00028 -0.00012 -0.00382 D105 0.00293 0.00000 -0.00017 0.00021 0.00005 0.00298 D106 -3.14038 0.00000 -0.00008 0.00020 0.00012 -3.14026 D107 3.14118 0.00000 -0.00026 0.00027 0.00001 3.14120 D108 -0.00213 0.00001 -0.00017 0.00026 0.00009 -0.00204 D109 0.00081 0.00000 0.00009 0.00000 0.00010 0.00091 D110 3.14083 0.00001 -0.00025 0.00044 0.00020 3.14103 D111 -3.13906 0.00000 0.00000 0.00002 0.00003 -3.13903 D112 0.00096 0.00001 -0.00034 0.00046 0.00013 0.00108 Item Value Threshold Converged? Maximum Force 0.000839 0.000002 NO RMS Force 0.000171 0.000001 NO Maximum Displacement 0.056828 0.000006 NO RMS Displacement 0.011660 0.000004 NO Predicted change in Energy=-2.067505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.698748 5.254978 7.293953 2 9 0 -1.111500 8.020277 3.924532 3 9 0 3.895459 9.705979 3.973501 4 8 0 3.119592 5.635602 4.845690 5 1 0 3.293379 5.418002 3.908861 6 7 0 5.267674 7.452699 0.931200 7 7 0 4.373077 6.042151 2.443120 8 7 0 4.975853 7.081877 3.066696 9 7 0 2.058183 7.510193 8.465162 10 7 0 -0.507648 9.407443 15.382091 11 6 0 4.572821 6.313228 1.165711 12 6 0 5.498192 7.909573 2.151914 13 6 0 4.956474 7.174527 4.517150 14 6 0 3.555299 6.926281 5.043398 15 6 0 2.441679 8.026690 4.935635 16 6 0 1.078406 7.555362 4.600990 17 6 0 0.127247 8.435679 4.238524 18 6 0 0.366792 9.854869 4.414792 19 6 0 1.654724 10.256038 4.365284 20 6 0 2.673021 9.394628 4.450294 21 6 0 3.101673 7.549392 6.294918 22 6 0 2.321109 6.881133 7.355950 23 6 0 1.044315 5.476465 8.862812 24 6 0 1.334150 6.726461 9.335433 25 6 0 0.938663 7.284667 10.643387 26 6 0 0.397839 6.473609 11.649102 27 6 0 0.021279 7.013105 12.868678 28 6 0 0.188115 8.383131 13.101124 29 6 0 0.733508 9.203335 12.107603 30 6 0 1.104362 8.652340 10.890699 31 6 0 -0.197703 8.946583 14.363731 32 1 0 4.203433 5.665555 0.384152 33 1 0 6.025838 8.814097 2.414229 34 1 0 0.853074 6.499128 4.666880 35 1 0 -0.460238 10.481687 4.742330 36 1 0 3.740116 8.326398 6.702183 37 1 0 0.482677 4.685225 9.337015 38 1 0 0.276505 5.408040 11.490201 39 1 0 -0.395176 6.377811 13.641733 40 1 0 0.863243 10.263933 12.289544 41 1 0 1.526837 9.281531 10.116604 42 1 0 5.335436 8.152917 4.799262 43 1 0 5.608472 6.403378 4.934934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186267 0.000000 3 F 5.971796 5.283335 0.000000 4 O 2.856163 4.943414 4.234460 0.000000 5 H 3.745434 5.116154 4.330522 0.977344 0.000000 6 N 7.619176 7.069374 4.026890 4.820719 4.111484 7 N 5.594842 6.015659 3.999227 2.740228 1.924502 8 N 5.652140 6.218709 2.979171 2.949955 2.511661 9 N 2.566500 5.560971 5.326545 4.212037 5.163609 10 N 9.355700 11.557012 12.232432 11.764328 12.727861 11 C 6.850951 6.544969 4.455700 4.014137 3.156465 12 C 6.922660 6.844155 3.018942 4.252659 3.762444 13 C 4.691277 6.155225 2.798134 2.418752 2.494250 14 C 3.362296 4.922164 2.997851 1.376511 1.905435 15 C 3.714297 3.694246 2.420576 2.486957 2.930002 16 C 3.595642 2.338681 3.599261 2.812791 3.154909 17 C 4.682107 1.343742 3.985389 4.142851 4.386279 18 C 5.587725 2.406539 3.559269 5.056262 5.339163 19 C 5.795657 3.583976 2.340289 4.870837 5.128362 20 C 5.115888 4.060525 1.348564 3.806053 4.060979 21 C 2.868904 4.857086 3.266487 2.400661 3.205127 22 C 1.742285 4.985487 4.679669 2.913817 3.868913 23 C 1.714251 5.958617 7.065633 4.524309 5.440895 24 C 2.542801 6.077254 6.647417 4.953339 5.915939 25 C 3.989496 7.063094 7.687182 6.410082 7.374481 26 C 4.705821 8.021176 9.033073 7.375406 8.331254 27 C 6.081322 9.071677 10.069013 8.710074 9.671055 28 C 6.766875 9.275263 9.940213 9.181213 10.145559 29 C 6.300193 8.471501 8.741521 8.435490 9.386216 30 C 4.983167 7.337372 7.533127 7.050106 7.999925 31 C 8.197941 10.519978 11.193191 10.609437 11.573368 32 H 7.361207 6.806432 5.413252 4.591397 3.648706 33 H 7.429855 7.338444 2.786628 4.945816 4.608006 34 H 3.027306 2.593169 4.474458 2.432026 2.774619 35 H 6.204070 2.674225 4.490536 6.025811 6.358082 36 H 3.735103 5.598859 3.061549 3.327461 4.057214 37 H 2.444903 6.554307 8.100762 5.294199 6.156450 38 H 4.433362 8.123403 9.384555 7.230799 8.159555 39 H 6.777875 9.881033 11.088777 9.501308 10.452535 40 H 7.123456 8.882962 8.869172 9.051161 9.981205 41 H 4.920370 6.847871 6.597593 6.603953 7.522207 42 H 5.277029 6.507359 2.273195 3.353952 3.527403 43 H 4.708475 6.985220 3.842648 2.606141 2.717250 6 7 8 9 10 6 N 0.000000 7 N 2.252965 0.000000 8 N 2.187010 1.353963 0.000000 9 N 8.189306 6.616561 6.151398 0.000000 10 N 15.684503 14.232485 13.680132 7.617542 0.000000 11 C 1.355069 1.321042 2.089736 7.812689 15.410736 12 C 1.323637 2.199534 1.339681 7.200713 14.606550 13 C 3.610161 2.433974 1.453540 4.909130 12.364848 14 C 4.485479 2.865640 2.439167 3.780315 11.382103 15 C 4.934695 3.725765 3.287498 3.587674 10.942278 16 C 5.570266 4.219131 4.215251 3.986707 11.053412 17 C 6.191013 5.194182 5.168651 4.738092 11.203861 18 C 6.474911 5.871510 5.545294 4.976325 11.011198 19 C 5.718833 5.370382 4.774047 4.950904 11.259041 20 C 4.784071 4.261225 3.544884 4.477532 11.385122 21 C 5.785359 4.327192 3.761986 2.408396 9.952702 22 C 7.091287 5.389839 5.048333 1.301998 8.877108 23 C 9.200692 7.253489 7.185353 2.306968 7.769310 24 C 9.307587 7.563553 7.258470 1.376892 6.866000 25 C 10.634620 8.976827 8.587565 2.459441 5.390112 26 C 11.813016 10.036872 9.746071 3.737475 4.833476 27 C 13.046888 11.339010 10.983232 4.877194 3.511391 28 C 13.220238 11.687051 11.193992 5.074576 2.595402 29 C 12.187509 10.800082 10.209607 4.229523 3.507763 30 C 10.861120 9.426515 8.869601 2.845611 4.831290 31 C 14.578578 13.093079 12.564466 6.476523 1.159963 32 H 2.150757 2.099989 3.130279 8.561981 16.159647 33 H 2.151184 3.227404 2.128090 7.352295 14.532857 34 H 5.861169 4.188599 4.460661 4.111142 11.185955 35 H 7.517211 6.953904 6.627031 5.388108 10.693959 36 H 6.033327 4.874222 4.036415 2.569666 9.723834 37 H 10.060460 8.031330 8.077715 3.350043 7.734535 38 H 11.856850 9.951566 9.789844 4.091978 5.635329 39 H 13.956393 12.176118 11.881712 5.839362 3.495736 40 H 12.502561 11.273617 10.587727 4.861775 3.489522 41 H 10.085144 8.802103 8.150791 2.479360 5.646268 42 H 3.931514 3.306490 2.068384 4.959063 12.153671 43 H 4.152963 2.804608 2.085877 5.127582 12.472947 11 12 13 14 15 11 C 0.000000 12 C 2.092181 0.000000 13 C 3.481547 2.535369 0.000000 14 C 4.055569 3.619721 1.517186 0.000000 15 C 4.657257 4.135830 2.688030 1.569288 0.000000 16 C 5.055193 5.065367 3.897624 2.593543 1.480760 17 C 5.806041 5.785999 4.998957 3.831142 2.451496 18 C 6.386738 5.935997 5.316003 4.374740 2.814013 19 C 5.856476 5.017684 4.518885 3.893495 2.431993 20 C 4.888021 3.933133 3.185510 2.687550 1.469806 21 C 5.477329 4.799741 2.596395 1.469811 1.584631 22 C 6.611489 6.183328 3.884587 2.621671 2.680441 23 C 8.508577 8.413869 6.088775 4.795303 4.886614 24 C 8.797960 8.387011 6.044654 4.836837 4.719687 25 C 10.196918 9.658412 7.327053 6.191534 5.948789 26 C 11.285286 10.875302 8.493361 7.335516 7.187488 27 C 12.576398 12.068524 9.702073 8.586725 8.355768 28 C 12.882711 12.178111 9.893563 8.853660 8.478256 29 C 11.950650 11.112685 8.919892 7.940432 7.465887 30 C 10.586644 9.809374 7.592419 6.570943 6.135360 31 C 14.278662 13.514699 11.254371 10.248670 9.833694 32 H 1.080168 3.136399 4.463826 4.870122 5.421691 33 H 3.150302 1.079530 2.872978 4.071847 4.452380 34 H 5.111679 5.467315 4.161307 2.761566 2.220212 35 H 7.449828 6.987769 6.350494 5.371787 3.805982 36 H 5.949686 4.895868 2.753307 2.178543 2.212793 37 H 9.281696 9.336889 7.031542 5.735720 5.863039 38 H 11.219304 10.987597 8.581726 7.390319 7.382929 39 H 13.428935 13.003616 10.608154 9.478314 9.303908 40 H 12.373709 11.392862 9.311770 8.419840 7.847081 41 H 9.909961 9.005011 6.896068 5.949729 5.408697 42 H 4.143517 2.663486 1.086484 2.175575 2.899717 43 H 3.909954 3.166384 1.092848 2.121488 3.558612 16 17 18 19 20 16 C 0.000000 17 C 1.345751 0.000000 18 C 2.414290 1.450018 0.000000 19 C 2.771525 2.379698 1.349872 0.000000 20 C 2.438935 2.728625 2.351972 1.336481 0.000000 21 C 2.638757 3.723100 4.040998 3.625339 2.644102 22 C 3.096562 4.116794 4.616586 4.558304 3.858023 23 C 4.741951 5.566148 6.278083 6.591257 6.121683 24 C 4.813256 5.509676 5.910620 6.104348 5.725057 25 C 6.050071 6.557858 6.762275 6.982576 6.768628 26 C 7.163047 7.670698 7.985557 8.303044 8.095162 27 C 8.352618 8.747257 8.925424 9.246214 9.141804 28 C 8.586624 8.862966 8.811941 9.053929 9.057304 29 C 7.693114 7.929644 7.729056 7.867676 7.901435 30 C 6.384706 6.727045 6.627779 6.742091 6.670120 31 C 9.943594 10.143295 10.006249 10.252566 10.330442 32 H 5.578430 6.256602 6.965359 6.589223 5.725527 33 H 5.553685 6.185841 6.091819 4.999244 3.965345 34 H 1.082011 2.112001 3.400150 3.853307 3.426812 35 H 3.309197 2.187489 1.088192 2.160126 3.329308 36 H 3.477672 4.374286 4.352894 3.678786 2.711238 37 H 5.569786 6.339310 7.139112 7.558159 7.131348 38 H 7.260527 7.859751 8.357263 8.727371 8.437799 39 H 9.235427 9.639922 9.889740 10.261347 10.148772 40 H 8.154539 8.288735 7.900981 7.963693 8.092269 41 H 5.796787 6.101323 5.846800 5.834698 5.782179 42 H 4.303334 5.245915 5.266106 4.261349 2.958391 43 H 4.686158 5.887195 6.297503 5.549740 4.218925 21 22 23 24 25 21 C 0.000000 22 C 1.477038 0.000000 23 C 3.888937 2.423618 0.000000 24 C 3.611937 2.217288 1.367430 0.000000 25 C 4.863936 3.589044 2.539922 1.476058 0.000000 26 C 6.093876 4.721885 3.029132 2.508720 1.400632 27 C 7.279475 5.974680 4.410762 3.780160 2.422243 28 C 7.450395 6.309730 5.210094 4.270642 2.794713 29 C 6.490843 5.521893 4.951245 3.765714 2.422251 30 C 5.130980 4.136677 3.768569 2.486094 1.399696 31 C 8.828577 7.727839 6.621513 5.706075 4.230160 32 H 6.300783 7.323028 9.050053 9.459585 10.887247 33 H 5.020952 6.471629 8.805656 8.618191 9.794771 34 H 2.968124 3.087418 4.322991 4.698776 6.028518 35 H 4.867863 5.246988 6.655396 6.198237 6.855678 36 H 1.084994 2.128329 4.478591 3.909281 4.946355 37 H 4.931222 3.482307 1.079985 2.211708 2.944763 38 H 6.289510 4.841739 2.738136 2.738589 2.162701 39 H 8.220478 6.866047 5.071750 4.653638 3.404644 40 H 6.950888 6.157033 5.890257 4.632735 3.404636 41 H 4.481707 3.743526 4.035263 2.678757 2.147304 42 H 2.755163 4.152139 6.487646 6.214653 7.364731 43 H 3.073588 4.110514 6.092530 6.143175 7.427666 26 27 28 29 30 26 C 0.000000 27 C 1.385719 0.000000 28 C 2.408034 1.399585 0.000000 29 C 2.788243 2.425616 1.399026 0.000000 30 C 2.412720 2.787932 2.407896 1.386356 0.000000 31 C 3.720145 2.453869 1.435447 2.454219 3.720740 32 H 11.917827 13.235169 13.609901 12.727748 11.353971 33 H 11.065041 12.189906 12.185010 11.050871 9.802940 34 H 6.997093 8.259875 8.667647 7.917789 6.590553 35 H 8.031468 8.848754 8.642554 7.570103 6.602796 36 H 6.251052 7.319846 7.318906 6.247181 4.959547 37 H 2.924254 4.254944 5.284865 5.305882 4.305627 38 H 1.084163 2.131096 3.384384 3.872247 3.401504 39 H 2.146772 1.083812 2.157266 3.407502 3.871729 40 H 3.872121 3.407666 2.156821 1.083883 2.147589 41 H 3.392287 3.871224 3.392147 2.144659 1.083323 42 H 8.609312 9.729075 9.770815 8.700170 7.433506 43 H 8.499158 9.722797 9.999318 9.113298 7.798460 31 32 33 34 35 31 C 0.000000 32 H 15.018781 0.000000 33 H 13.473700 4.166016 0.000000 34 H 10.055997 5.501047 6.098443 0.000000 35 H 9.746631 7.996166 7.090140 4.194194 0.000000 36 H 8.636571 6.871118 4.883536 3.976981 5.111679 37 H 6.624950 9.744683 9.782596 5.023703 7.456487 38 H 4.582939 11.782674 11.270728 6.934018 8.474576 39 H 2.675606 14.050551 13.161374 9.062054 9.800276 40 H 2.676429 13.192434 11.237270 8.501697 7.665471 41 H 4.596120 10.721943 8.932305 6.155908 5.854200 42 H 11.078113 5.192456 2.569474 4.779552 6.246298 43 H 11.361416 4.819558 3.512793 4.763909 7.314297 36 37 38 39 40 36 H 0.000000 37 H 5.550801 0.000000 38 H 6.590791 2.280609 0.000000 39 H 8.309933 4.708085 2.453712 0.000000 40 H 6.576400 6.323309 4.956098 4.302788 0.000000 41 H 4.179611 4.777453 4.295815 4.955024 2.475306 42 H 2.489227 7.494356 8.825859 10.685514 8.975590 43 H 3.211219 6.971667 8.508354 10.576048 9.566157 41 42 43 41 H 0.000000 42 H 6.637267 0.000000 43 H 7.196750 1.775906 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251081 0.0643080 0.0619398 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3040732847 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2699371211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.012627 -0.005568 0.004618 Rot= 1.000000 0.000106 0.000091 -0.000290 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2459 1725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2503 1733. Error on total polarization charges = 0.00912 SCF Done: E(RwB97XD) = -1754.31270545 A.U. after 11 cycles NFock= 11 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 0.000085275 0.000099867 -0.000072304 2 9 0.000611483 0.000269654 0.000099872 3 9 0.000805094 0.000112960 -0.000171065 4 8 -0.000024513 0.000156744 0.000530351 5 1 0.000102959 -0.000054525 -0.000465006 6 7 -0.000064154 -0.000175086 0.000972074 7 7 0.000048926 -0.000173438 -0.000352825 8 7 -0.000077498 0.000329338 0.000878251 9 7 0.000048169 -0.000210140 -0.000357966 10 7 -0.000001465 -0.000280410 -0.000132209 11 6 -0.000079023 0.000025485 -0.000400107 12 6 0.000196087 0.000114798 -0.000971870 13 6 0.000247825 -0.000164663 -0.000244362 14 6 -0.000322376 0.000104476 0.000036902 15 6 -0.000261116 0.000049615 -0.000019333 16 6 0.000500212 -0.000204188 0.000106607 17 6 -0.001040962 -0.000013576 -0.000273444 18 6 0.000321411 -0.000301967 0.000120487 19 6 0.000156001 -0.000115514 -0.000255690 20 6 -0.000964081 0.000122040 0.000318019 21 6 0.000124069 -0.000097310 -0.000099179 22 6 -0.000013090 0.000284529 0.000214274 23 6 0.000008252 -0.000090614 0.000026675 24 6 -0.000144490 -0.000035948 0.000097485 25 6 -0.000003637 -0.000276010 0.000007540 26 6 -0.000051615 0.000168889 0.000167331 27 6 0.000139875 -0.000124569 -0.000415283 28 6 -0.000120353 -0.000015370 0.000318286 29 6 0.000059819 -0.000340568 -0.000301293 30 6 -0.000036708 0.000394990 0.000199978 31 6 0.000066606 0.000466589 0.000025685 32 1 -0.000004602 -0.000032561 -0.000043065 33 1 -0.000046430 0.000097479 -0.000000163 34 1 -0.000073687 -0.000007693 0.000118182 35 1 -0.000108548 0.000030811 0.000036946 36 1 0.000036470 0.000008148 0.000055843 37 1 -0.000075526 0.000028208 0.000143296 38 1 0.000020850 -0.000097810 -0.000050389 39 1 -0.000034215 -0.000015051 0.000087854 40 1 -0.000010007 0.000097569 0.000066374 41 1 0.000025059 -0.000042749 -0.000031189 42 1 0.000015064 0.000026118 -0.000002346 43 1 -0.000061413 -0.000118549 0.000030773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001040962 RMS 0.000274880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000817064 RMS 0.000131724 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= -1.72D-05 DEPred=-2.07D-05 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 4.84D-02 DXNew= 5.0454D-01 1.4510D-01 Trust test= 8.30D-01 RLast= 4.84D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00316 0.00969 0.01082 0.01089 0.01128 Eigenvalues --- 0.01445 0.01573 0.01585 0.01612 0.01652 Eigenvalues --- 0.01786 0.01791 0.01839 0.01968 0.02036 Eigenvalues --- 0.02098 0.02105 0.02134 0.02152 0.02158 Eigenvalues --- 0.02187 0.02187 0.02213 0.02213 0.02217 Eigenvalues --- 0.02234 0.02323 0.02384 0.02434 0.02461 Eigenvalues --- 0.02516 0.02557 0.02568 0.02598 0.02752 Eigenvalues --- 0.03078 0.04125 0.04647 0.05061 0.05613 Eigenvalues --- 0.06576 0.09163 0.09217 0.10870 0.12376 Eigenvalues --- 0.12802 0.15796 0.15920 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16063 Eigenvalues --- 0.16279 0.17518 0.17910 0.20422 0.20884 Eigenvalues --- 0.21997 0.22721 0.22938 0.23186 0.23435 Eigenvalues --- 0.23758 0.24045 0.24280 0.24510 0.24615 Eigenvalues --- 0.24883 0.24987 0.24999 0.25000 0.25671 Eigenvalues --- 0.28050 0.29877 0.30509 0.30795 0.31811 Eigenvalues --- 0.32492 0.33288 0.33625 0.34416 0.34952 Eigenvalues --- 0.34989 0.35083 0.35169 0.35306 0.35358 Eigenvalues --- 0.35394 0.35426 0.35447 0.35558 0.35696 Eigenvalues --- 0.35903 0.35915 0.36050 0.37232 0.40245 Eigenvalues --- 0.41032 0.41931 0.42545 0.45767 0.46183 Eigenvalues --- 0.46782 0.47907 0.48053 0.48946 0.49009 Eigenvalues --- 0.49895 0.51071 0.52006 0.52666 0.54242 Eigenvalues --- 0.55016 0.56528 0.57815 0.58066 0.61429 Eigenvalues --- 0.62421 0.65254 1.28234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.71334932D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83297 0.57976 -0.12632 -0.08219 -0.34050 RFO-DIIS coefs: 0.13629 Iteration 1 RMS(Cart)= 0.00448689 RMS(Int)= 0.00000826 Iteration 2 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000596 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29244 0.00001 -0.00026 0.00006 -0.00021 3.29223 R2 3.23947 0.00011 -0.00003 0.00031 0.00028 3.23975 R3 2.53930 -0.00067 0.00054 -0.00101 -0.00047 2.53884 R4 2.54842 0.00082 -0.00040 0.00121 0.00080 2.54922 R5 1.84691 0.00048 0.00037 0.00049 0.00086 1.84777 R6 2.60123 -0.00013 -0.00050 -0.00003 -0.00053 2.60070 R7 2.56071 -0.00022 -0.00032 -0.00014 -0.00045 2.56025 R8 2.50131 -0.00053 -0.00026 -0.00039 -0.00065 2.50066 R9 2.55862 0.00048 -0.00110 0.00138 0.00028 2.55890 R10 2.49641 0.00001 0.00026 -0.00012 0.00013 2.49654 R11 2.53163 0.00042 0.00007 0.00043 0.00050 2.53213 R12 2.74679 -0.00009 0.00032 -0.00075 -0.00042 2.74637 R13 2.46042 -0.00033 0.00014 -0.00045 -0.00031 2.46011 R14 2.60195 0.00012 -0.00075 0.00048 -0.00027 2.60168 R15 2.19201 -0.00023 -0.00003 -0.00014 -0.00017 2.19184 R16 2.04122 0.00005 -0.00011 0.00026 0.00015 2.04137 R17 2.04002 0.00006 0.00002 0.00017 0.00019 2.04021 R18 2.86707 0.00019 -0.00005 0.00009 0.00004 2.86711 R19 2.05316 0.00003 0.00022 -0.00008 0.00014 2.05329 R20 2.06518 0.00006 0.00032 0.00008 0.00040 2.06559 R21 2.96552 -0.00009 0.00197 -0.00092 0.00106 2.96658 R22 2.77754 -0.00001 -0.00043 0.00010 -0.00034 2.77720 R23 2.79823 -0.00014 -0.00076 0.00008 -0.00068 2.79755 R24 2.77753 0.00000 -0.00144 0.00090 -0.00054 2.77699 R25 2.99452 -0.00001 0.00122 -0.00003 0.00120 2.99571 R26 2.54310 0.00029 -0.00005 0.00038 0.00031 2.54342 R27 2.04470 0.00003 -0.00006 0.00015 0.00008 2.04479 R28 2.74014 -0.00012 -0.00093 -0.00007 -0.00100 2.73914 R29 2.55089 -0.00001 0.00118 -0.00055 0.00063 2.55152 R30 2.05638 0.00011 0.00007 0.00023 0.00030 2.05668 R31 2.52558 -0.00029 0.00134 -0.00088 0.00047 2.52605 R32 2.79120 0.00000 -0.00014 0.00010 -0.00004 2.79116 R33 2.05034 0.00005 0.00013 0.00009 0.00022 2.05056 R34 2.58407 -0.00007 0.00021 -0.00021 0.00000 2.58407 R35 2.04088 0.00008 -0.00002 0.00023 0.00021 2.04108 R36 2.78935 -0.00009 0.00015 -0.00027 -0.00012 2.78923 R37 2.64681 -0.00008 -0.00014 -0.00012 -0.00025 2.64656 R38 2.64504 0.00018 -0.00061 0.00047 -0.00014 2.64490 R39 2.61863 -0.00019 0.00042 -0.00046 -0.00004 2.61859 R40 2.04877 0.00010 0.00009 0.00023 0.00032 2.04909 R41 2.64483 0.00012 -0.00042 0.00031 -0.00011 2.64472 R42 2.04811 0.00008 0.00003 0.00019 0.00022 2.04833 R43 2.64378 0.00001 -0.00025 0.00010 -0.00015 2.64363 R44 2.71260 -0.00004 0.00038 -0.00016 0.00022 2.71282 R45 2.61983 -0.00023 0.00051 -0.00051 0.00000 2.61983 R46 2.04824 0.00011 -0.00004 0.00026 0.00022 2.04846 R47 2.04718 0.00001 0.00017 -0.00002 0.00015 2.04733 A1 1.55401 0.00008 -0.00098 0.00076 -0.00022 1.55379 A2 1.86518 -0.00010 -0.00032 0.00002 -0.00030 1.86489 A3 1.79256 0.00052 -0.00249 0.00299 0.00050 1.79305 A4 1.79308 0.00014 -0.00160 0.00169 0.00008 1.79316 A5 1.91085 -0.00030 0.00022 -0.00053 -0.00031 1.91054 A6 2.09739 0.00012 0.00044 -0.00047 -0.00003 2.09736 A7 2.27471 0.00018 -0.00067 0.00101 0.00035 2.27506 A8 1.94942 0.00012 -0.00034 0.00053 0.00019 1.94961 A9 2.00141 -0.00026 0.00250 -0.00270 -0.00019 2.00122 A10 2.15837 0.00012 -0.00144 0.00137 -0.00007 2.15830 A11 2.12341 0.00014 -0.00106 0.00133 0.00027 2.12367 A12 1.92686 -0.00009 0.00137 -0.00145 -0.00008 1.92678 A13 2.21233 0.00003 -0.00111 0.00082 -0.00029 2.21205 A14 2.14399 0.00006 -0.00027 0.00063 0.00036 2.14435 A15 1.92624 0.00011 0.00159 -0.00195 -0.00037 1.92587 A16 1.88794 -0.00007 -0.00109 0.00113 0.00004 1.88798 A17 1.90556 0.00003 0.00007 -0.00021 -0.00013 1.90543 A18 1.95995 -0.00004 -0.00116 0.00101 -0.00015 1.95980 A19 1.87856 -0.00007 0.00063 -0.00057 0.00006 1.87862 A20 1.90506 0.00005 -0.00001 0.00057 0.00056 1.90562 A21 1.97787 -0.00004 0.00080 -0.00143 -0.00063 1.97724 A22 2.00756 -0.00003 0.00199 -0.00184 0.00015 2.00771 A23 2.00657 -0.00001 -0.00097 0.00155 0.00058 2.00715 A24 2.11393 0.00005 -0.00286 0.00234 -0.00052 2.11341 A25 2.10715 0.00003 0.00051 0.00010 0.00062 2.10777 A26 2.03270 -0.00006 0.00000 -0.00101 -0.00099 2.03170 A27 2.16953 -0.00006 -0.00079 0.00043 -0.00035 2.16918 A28 1.94607 0.00011 0.00099 0.00023 0.00120 1.94727 A29 2.07309 -0.00007 0.00039 -0.00048 -0.00008 2.07301 A30 2.09211 -0.00002 -0.00079 0.00057 -0.00022 2.09189 A31 2.09828 -0.00007 -0.00088 0.00032 -0.00060 2.09769 A32 2.08138 0.00007 0.00072 -0.00009 0.00064 2.08202 A33 2.10339 0.00000 0.00017 -0.00024 -0.00005 2.10334 A34 2.10863 0.00017 -0.00099 0.00094 -0.00003 2.10860 A35 2.07518 0.00001 -0.00032 0.00006 -0.00025 2.07493 A36 2.08373 -0.00017 0.00112 -0.00089 0.00020 2.08393 A37 2.03089 0.00020 0.00226 -0.00009 0.00216 2.03305 A38 2.06554 -0.00013 -0.00095 -0.00001 -0.00094 2.06460 A39 2.17121 -0.00006 -0.00142 0.00046 -0.00095 2.17026 A40 2.13303 -0.00007 -0.00342 0.00101 -0.00243 2.13060 A41 2.06496 -0.00016 -0.00142 0.00059 -0.00082 2.06414 A42 2.11691 0.00014 -0.00078 0.00010 -0.00068 2.11623 A43 2.09549 0.00002 0.00239 -0.00070 0.00168 2.09717 A44 2.19316 -0.00001 0.00034 -0.00018 0.00016 2.19332 A45 2.02819 0.00002 0.00032 0.00011 0.00043 2.02861 A46 2.13219 -0.00003 -0.00011 -0.00035 -0.00046 2.13173 A47 1.92982 0.00005 -0.00163 0.00108 -0.00057 1.92925 A48 1.94478 -0.00001 0.00016 -0.00014 0.00001 1.94479 A49 1.99229 -0.00007 0.00092 -0.00077 0.00015 1.99244 A50 2.19628 -0.00005 -0.00018 0.00023 0.00005 2.19633 A51 2.09452 0.00012 -0.00075 0.00054 -0.00020 2.09432 A52 1.93211 -0.00014 0.00087 -0.00078 0.00009 1.93221 A53 2.10101 0.00022 -0.00091 0.00125 0.00034 2.10135 A54 2.25002 -0.00008 0.00003 -0.00047 -0.00044 2.24958 A55 1.99690 0.00001 -0.00047 0.00025 -0.00022 1.99668 A56 2.07797 0.00001 -0.00021 0.00011 -0.00010 2.07787 A57 2.20827 -0.00002 0.00068 -0.00036 0.00032 2.20859 A58 2.11851 -0.00002 0.00055 -0.00027 0.00028 2.11879 A59 2.08791 -0.00001 -0.00019 0.00005 -0.00015 2.08776 A60 2.07677 0.00003 -0.00036 0.00023 -0.00013 2.07664 A61 2.10765 -0.00002 0.00019 -0.00011 0.00008 2.10773 A62 2.10262 -0.00004 -0.00016 -0.00015 -0.00031 2.10232 A63 2.07285 0.00005 -0.00003 0.00026 0.00023 2.07308 A64 2.08849 0.00006 0.00019 0.00012 0.00032 2.08881 A65 2.09898 0.00002 0.00018 0.00008 0.00026 2.09924 A66 2.09570 -0.00008 -0.00037 -0.00020 -0.00058 2.09512 A67 2.09718 -0.00010 -0.00043 -0.00020 -0.00062 2.09656 A68 2.09241 0.00012 0.00025 0.00010 0.00035 2.09276 A69 2.09358 -0.00003 0.00017 0.00010 0.00027 2.09386 A70 2.08820 0.00009 0.00024 0.00027 0.00051 2.08871 A71 2.09570 -0.00010 -0.00030 -0.00032 -0.00062 2.09508 A72 2.09928 0.00001 0.00006 0.00006 0.00011 2.09940 A73 2.10804 -0.00007 0.00017 -0.00032 -0.00015 2.10790 A74 2.07993 -0.00002 -0.00032 -0.00003 -0.00035 2.07958 A75 2.09521 0.00009 0.00015 0.00035 0.00050 2.09571 A76 3.14689 -0.00046 -0.00259 -0.00533 -0.00792 3.13897 A77 3.14164 0.00000 0.00002 -0.00002 0.00000 3.14164 D1 0.00745 -0.00001 -0.00015 0.00066 0.00052 0.00797 D2 3.13442 -0.00002 -0.00045 0.00049 0.00004 3.13446 D3 -0.00847 0.00001 0.00043 -0.00095 -0.00052 -0.00899 D4 3.12346 -0.00000 -0.00048 -0.00009 -0.00057 3.12289 D5 -0.85729 -0.00001 -0.00320 0.00116 -0.00204 -0.85933 D6 1.67912 -0.00001 -0.00436 0.00070 -0.00366 1.67545 D7 2.90304 0.00001 -0.00389 0.00082 -0.00307 2.89997 D8 -0.00730 -0.00003 -0.00061 0.00050 -0.00011 -0.00742 D9 3.13407 0.00001 -0.00045 0.00061 0.00016 3.13423 D10 0.00656 0.00002 0.00097 -0.00082 0.00015 0.00671 D11 -3.13413 0.00005 0.00075 0.00108 0.00183 -3.13231 D12 -0.00051 -0.00002 0.00060 -0.00054 0.00006 -0.00044 D13 3.11985 0.00001 0.00005 0.00043 0.00048 3.12032 D14 0.00495 0.00003 0.00002 0.00001 0.00003 0.00498 D15 -3.13643 -0.00001 -0.00013 -0.00010 -0.00023 -3.13666 D16 -0.00405 0.00000 -0.00104 0.00090 -0.00014 -0.00419 D17 3.13669 -0.00003 -0.00084 -0.00090 -0.00174 3.13495 D18 -3.12156 -0.00003 -0.00043 -0.00017 -0.00060 -3.12215 D19 0.01918 -0.00007 -0.00023 -0.00197 -0.00220 0.01698 D20 -0.82164 -0.00007 0.00190 -0.00198 -0.00008 -0.82172 D21 -2.97215 -0.00004 0.00305 -0.00274 0.00031 -2.97184 D22 1.23986 -0.00008 0.00365 -0.00395 -0.00031 1.23955 D23 2.29369 -0.00004 0.00123 -0.00081 0.00041 2.29410 D24 0.14318 -0.00001 0.00238 -0.00157 0.00081 0.14399 D25 -1.92800 -0.00004 0.00298 -0.00279 0.00019 -1.92781 D26 -0.00420 0.00001 -0.00018 -0.00018 -0.00036 -0.00456 D27 -3.13210 0.00002 0.00010 -0.00001 0.00009 -3.13202 D28 -0.00261 -0.00000 0.00052 -0.00058 -0.00006 -0.00267 D29 -3.13431 -0.00002 0.00100 -0.00105 -0.00005 -3.13436 D30 1.16901 0.00007 0.00110 -0.00109 0.00002 1.16903 D31 -1.32637 0.00010 0.00038 0.00112 0.00150 -1.32487 D32 -2.63078 0.00004 0.00126 -0.00021 0.00106 -2.62973 D33 -3.00616 0.00002 0.00003 -0.00032 -0.00029 -3.00645 D34 0.78164 0.00005 -0.00069 0.00189 0.00119 0.78283 D35 -0.52277 -0.00001 0.00019 0.00056 0.00075 -0.52202 D36 -0.90897 0.00001 -0.00026 0.00061 0.00035 -0.90862 D37 2.87883 0.00004 -0.00099 0.00283 0.00183 2.88066 D38 1.57441 -0.00002 -0.00011 0.00150 0.00139 1.57581 D39 -0.02837 0.00006 -0.00216 0.00259 0.00043 -0.02794 D40 -2.58784 0.00003 -0.00291 0.00324 0.00034 -2.58750 D41 2.45686 0.00002 -0.00186 0.00052 -0.00135 2.45551 D42 -0.10261 -0.00001 -0.00261 0.00117 -0.00144 -0.10405 D43 0.07682 -0.00003 -0.00266 0.00211 -0.00055 0.07627 D44 2.67181 -0.00002 -0.00088 0.00162 0.00074 2.67255 D45 -2.39652 0.00001 -0.00345 0.00227 -0.00119 -2.39770 D46 0.19847 0.00002 -0.00167 0.00178 0.00010 0.19858 D47 -2.91893 0.00005 0.00255 0.00127 0.00383 -2.91510 D48 0.23975 0.00007 0.00233 0.00212 0.00445 0.24419 D49 -0.28728 0.00003 0.00266 0.00083 0.00350 -0.28378 D50 2.87140 0.00005 0.00244 0.00168 0.00412 2.87552 D51 2.25743 0.00008 0.00329 0.00154 0.00483 2.26226 D52 -0.86708 0.00010 0.00307 0.00239 0.00545 -0.86163 D53 0.08809 -0.00006 -0.00319 -0.00260 -0.00579 0.08229 D54 3.11535 -0.00005 -0.00144 -0.00264 -0.00408 3.11127 D55 -2.49609 -0.00004 -0.00366 -0.00161 -0.00527 -2.50136 D56 0.53117 -0.00003 -0.00191 -0.00165 -0.00356 0.52762 D57 1.24971 -0.00007 -0.00476 -0.00192 -0.00668 1.24303 D58 -2.00621 -0.00006 -0.00301 -0.00196 -0.00497 -2.01118 D59 -0.21733 -0.00002 -0.00121 -0.00065 -0.00185 -0.21919 D60 -2.55929 -0.00004 0.00072 -0.00136 -0.00064 -2.55994 D61 2.27692 0.00008 0.00014 -0.00004 0.00009 2.27701 D62 -0.06504 0.00005 0.00206 -0.00075 0.00130 -0.06374 D63 3.13451 -0.00000 0.00172 -0.00178 -0.00008 3.13443 D64 -0.19833 0.00002 0.00048 -0.00108 -0.00061 -0.19893 D65 -0.02438 -0.00002 0.00195 -0.00264 -0.00070 -0.02509 D66 2.92597 0.00000 0.00071 -0.00194 -0.00123 2.92474 D67 -2.83680 0.00007 -0.00480 0.00270 -0.00212 -2.83892 D68 0.48490 0.00000 -0.00416 0.00059 -0.00358 0.48132 D69 0.49235 0.00003 -0.00351 0.00191 -0.00162 0.49073 D70 -2.46914 -0.00004 -0.00287 -0.00020 -0.00308 -2.47222 D71 -0.25308 -0.00010 0.00409 -0.00275 0.00133 -0.25175 D72 2.69626 -0.00003 0.00349 -0.00056 0.00291 2.69917 D73 2.75481 0.00006 0.00059 0.00261 0.00321 2.75802 D74 -0.26899 0.00008 -0.00117 0.00262 0.00145 -0.26754 D75 -0.07031 0.00004 0.00491 -0.00047 0.00444 -0.06588 D76 3.05587 0.00003 0.00460 -0.00067 0.00393 3.05981 D77 1.26000 -0.00002 0.00580 -0.00126 0.00453 1.26454 D78 -1.89700 -0.00003 0.00549 -0.00146 0.00403 -1.89297 D79 -2.68717 0.00002 0.00316 -0.00007 0.00309 -2.68408 D80 0.43902 0.00002 0.00285 -0.00027 0.00258 0.44160 D81 0.00818 -0.00000 -0.00063 0.00107 0.00044 0.00862 D82 3.13900 0.00001 -0.00116 0.00158 0.00043 3.13943 D83 -3.12270 0.00000 0.00039 0.00010 0.00049 -3.12221 D84 0.00813 0.00002 -0.00014 0.00062 0.00048 0.00860 D85 -2.95695 0.00001 0.00052 0.00004 0.00056 -2.95640 D86 0.18495 0.00001 0.00025 0.00042 0.00068 0.18563 D87 0.19585 -0.00001 0.00107 -0.00050 0.00057 0.19642 D88 -2.94543 -0.00000 0.00080 -0.00011 0.00069 -2.94473 D89 -3.13278 0.00001 -0.00013 0.00036 0.00024 -3.13254 D90 0.02071 0.00001 0.00004 0.00044 0.00048 0.02119 D91 0.00850 0.00000 0.00014 -0.00002 0.00012 0.00862 D92 -3.12119 0.00001 0.00030 0.00006 0.00036 -3.12084 D93 3.13470 -0.00000 0.00007 -0.00034 -0.00026 3.13444 D94 -0.00542 -0.00001 0.00019 -0.00065 -0.00045 -0.00588 D95 -0.00658 -0.00000 -0.00018 0.00004 -0.00015 -0.00673 D96 3.13648 -0.00001 -0.00006 -0.00027 -0.00033 3.13614 D97 -0.00472 0.00000 -0.00004 0.00006 0.00002 -0.00470 D98 -3.14019 0.00000 0.00009 -0.00003 0.00005 -3.14014 D99 3.12518 -0.00001 -0.00020 -0.00002 -0.00022 3.12496 D100 -0.01029 -0.00001 -0.00007 -0.00011 -0.00019 -0.01048 D101 -0.00109 -0.00000 -0.00001 -0.00013 -0.00014 -0.00122 D102 -3.13931 -0.00000 0.00017 -0.00028 -0.00011 -3.13942 D103 3.13439 -0.00000 -0.00013 -0.00003 -0.00016 3.13423 D104 -0.00382 -0.00000 0.00004 -0.00018 -0.00014 -0.00397 D105 0.00298 0.00000 -0.00004 0.00015 0.00011 0.00309 D106 -3.14026 0.00000 0.00008 0.00005 0.00012 -3.14014 D107 3.14120 0.00001 -0.00022 0.00030 0.00009 3.14128 D108 -0.00204 0.00000 -0.00010 0.00020 0.00010 -0.00194 D109 0.00091 -0.00000 0.00014 -0.00011 0.00003 0.00095 D110 3.14103 0.00001 0.00002 0.00021 0.00022 3.14125 D111 -3.13903 0.00000 0.00002 -0.00001 0.00002 -3.13901 D112 0.00108 0.00001 -0.00010 0.00031 0.00021 0.00129 Item Value Threshold Converged? Maximum Force 0.000817 0.000002 NO RMS Force 0.000132 0.000001 NO Maximum Displacement 0.019883 0.000006 NO RMS Displacement 0.004488 0.000004 NO Predicted change in Energy=-9.247485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.705178 5.251126 7.297144 2 9 0 -1.108111 8.021685 3.924820 3 9 0 3.901457 9.706017 3.984022 4 8 0 3.120261 5.634921 4.845009 5 1 0 3.290714 5.419870 3.906506 6 7 0 5.260747 7.455328 0.929768 7 7 0 4.367734 6.043970 2.441443 8 7 0 4.973001 7.082271 3.065300 9 7 0 2.059804 7.508207 8.465985 10 7 0 -0.516817 9.404321 15.380825 11 6 0 4.565167 6.316511 1.163915 12 6 0 5.494319 7.910600 2.150125 13 6 0 4.957135 7.172578 4.515720 14 6 0 3.556755 6.924785 5.044354 15 6 0 2.443563 8.026609 4.938479 16 6 0 1.080528 7.555491 4.604169 17 6 0 0.130657 8.436246 4.238779 18 6 0 0.371225 9.855062 4.412309 19 6 0 1.659217 10.257528 4.365853 20 6 0 2.676193 9.394559 4.454652 21 6 0 3.105025 7.546790 6.296898 22 6 0 2.324492 6.878376 7.357825 23 6 0 1.048620 5.473752 8.865117 24 6 0 1.336299 6.724664 9.336636 25 6 0 0.939220 7.284072 10.643524 26 6 0 0.399423 6.473923 11.650335 27 6 0 0.021157 7.014841 12.868731 28 6 0 0.185050 8.385489 13.099239 29 6 0 0.729569 9.204570 12.104424 30 6 0 1.102267 8.652386 10.888623 31 6 0 -0.202697 8.950542 14.360671 32 1 0 4.193710 5.670297 0.382018 33 1 0 6.022293 8.815210 2.411903 34 1 0 0.853579 6.499746 4.672999 35 1 0 -0.457088 10.483067 4.734817 36 1 0 3.743948 8.323451 6.704374 37 1 0 0.487278 4.682548 9.339983 38 1 0 0.280492 5.407669 11.493077 39 1 0 -0.394545 6.380265 13.642945 40 1 0 0.857152 10.265791 12.284933 41 1 0 1.524324 9.280751 10.113518 42 1 0 5.337370 8.150342 4.798567 43 1 0 5.609335 6.399769 4.930670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.192607 0.000000 3 F 5.970466 5.285475 0.000000 4 O 2.857047 4.941915 4.233839 0.000000 5 H 3.746841 5.110718 4.330136 0.977798 0.000000 6 N 7.618665 7.060698 4.030105 4.819199 4.109147 7 N 5.594250 6.008048 4.000944 2.738730 1.922468 8 N 5.651571 6.212986 2.979312 2.948700 2.510238 9 N 2.566391 5.560713 5.320718 4.212510 5.163830 10 N 9.355864 11.554279 12.226989 11.766058 12.729224 11 C 6.850626 6.535771 4.458954 4.012827 3.154363 12 C 6.922585 6.837687 3.020582 4.251737 3.760916 13 C 4.690790 6.152833 2.795617 2.418042 2.494010 14 C 3.362222 4.921130 2.996394 1.376232 1.905320 15 C 3.716426 3.693496 2.420093 2.487334 2.928775 16 C 3.598944 2.338588 3.600969 2.811957 3.151592 17 C 4.688038 1.343494 3.986998 4.141578 4.381198 18 C 5.594455 2.405691 3.559239 5.055098 5.333871 19 C 5.801607 3.584914 2.340426 4.871626 5.125985 20 C 5.117682 4.060352 1.348988 3.805845 4.059095 21 C 2.868821 4.858271 3.262815 2.400720 3.205033 22 C 1.742175 4.987529 4.675994 2.914391 3.869422 23 C 1.714401 5.962381 7.062282 4.525366 5.442216 24 C 2.543013 6.078253 6.642212 4.954268 5.916801 25 C 3.989715 7.062338 7.680470 6.410882 7.375105 26 C 4.706433 8.021958 9.026795 7.376947 8.332916 27 C 6.081875 9.070971 10.061670 8.711414 9.672404 28 C 6.767520 9.272248 9.931900 9.182233 10.146250 29 C 6.300117 8.466534 8.732310 8.435455 9.385588 30 C 4.983051 7.333356 7.524567 7.050011 7.999276 31 C 8.198724 10.516156 11.184348 10.610523 11.574071 32 H 7.361213 6.796306 5.417277 4.590407 3.646935 33 H 7.430057 7.332207 2.786224 4.945304 4.606918 34 H 3.028268 2.593126 4.477100 2.432150 2.773674 35 H 6.214026 2.671764 4.490480 6.026117 6.353588 36 H 3.734587 5.599951 3.055586 3.327825 4.057619 37 H 2.445354 6.558894 8.098035 5.295696 6.158374 38 H 4.433970 8.126488 9.379396 7.232754 8.161963 39 H 6.778864 9.881568 11.082014 9.503319 10.454747 40 H 7.123487 8.876360 8.859247 9.050917 9.980141 41 H 4.919609 6.842145 6.588044 6.602748 7.520209 42 H 5.276472 6.505706 2.268360 3.353368 3.527046 43 H 4.707655 6.983296 3.839827 2.605344 2.717557 6 7 8 9 10 6 N 0.000000 7 N 2.252679 0.000000 8 N 2.186886 1.354110 0.000000 9 N 8.188004 6.615561 6.151060 0.000000 10 N 15.684766 14.233004 13.682184 7.619005 0.000000 11 C 1.354828 1.321112 2.089972 7.811352 15.410440 12 C 1.323292 2.199629 1.339943 7.200549 14.608777 13 C 3.609873 2.433881 1.453315 4.910374 12.369128 14 C 4.484962 2.865077 2.438689 3.780054 11.383529 15 C 4.932814 3.724041 3.286126 3.585989 10.940957 16 C 5.566461 4.215187 4.212291 3.984324 11.050158 17 C 6.183008 5.187121 5.163196 4.738368 11.202748 18 C 6.464847 5.863516 5.538876 4.979088 11.013633 19 C 5.712270 5.365956 4.770205 4.952810 11.260226 20 C 4.781772 4.259198 3.542922 4.475383 11.383175 21 C 5.784599 4.326365 3.761427 2.408094 9.954190 22 C 7.090444 5.389052 5.047964 1.301832 8.878173 23 C 9.199914 7.252948 7.185121 2.306688 7.768811 24 C 9.306482 7.562846 7.258315 1.376747 6.866354 25 C 10.633061 8.975895 8.587292 2.459191 5.390503 26 C 11.812121 10.036735 9.746309 3.737204 4.831489 27 C 13.045542 11.338591 10.983285 4.876849 3.508511 28 C 13.218318 11.686153 11.193872 5.074580 2.595433 29 C 12.184595 10.798094 10.208654 4.229114 3.511151 30 C 10.858393 9.424540 8.868608 2.845205 4.833914 31 C 14.576489 13.092173 12.564381 6.476616 1.159871 32 H 2.150566 2.100273 3.130650 8.560491 16.158472 33 H 2.150804 3.227724 2.128619 7.352651 14.536160 34 H 5.860720 4.187703 4.460231 4.105937 11.179091 35 H 7.505947 6.945794 6.621070 5.395012 10.700689 36 H 6.033274 4.874190 4.036577 2.569871 9.726418 37 H 10.060121 8.031268 8.077872 3.349785 7.732730 38 H 11.856616 9.952010 9.790370 4.091637 5.632363 39 H 13.955750 12.176455 11.882337 5.839263 3.489998 40 H 12.499206 11.271303 10.586626 4.861585 3.494920 41 H 10.081384 8.799004 8.148869 2.478511 5.650314 42 H 3.931479 3.306514 2.068274 4.960316 12.158460 43 H 4.152461 2.804357 2.085746 5.130912 12.480497 11 12 13 14 15 11 C 0.000000 12 C 2.092141 0.000000 13 C 3.481535 2.535603 0.000000 14 C 4.055206 3.619743 1.517207 0.000000 15 C 4.655424 4.134669 2.688148 1.569849 0.000000 16 C 5.051053 5.062606 3.896476 2.592924 1.480398 17 C 5.797668 5.779935 4.996843 3.830354 2.450901 18 C 6.376720 5.928280 5.313849 4.374198 2.813304 19 C 5.850519 5.012537 4.518367 3.894637 2.433125 20 C 4.885852 3.931261 3.184906 2.687550 1.469521 21 C 5.476597 4.799667 2.596717 1.469632 1.585264 22 C 6.610662 6.183319 3.885219 2.621598 2.680645 23 C 8.507930 8.413892 6.089314 4.795255 4.886864 24 C 8.796906 8.386985 6.045851 4.836752 4.718568 25 C 10.195423 9.658120 7.328441 6.191226 5.946591 26 C 11.284646 10.875477 8.494916 7.335600 7.185984 27 C 12.575310 12.068405 9.703687 8.586585 8.353480 28 C 12.880919 12.177723 9.895491 8.853430 8.475122 29 C 11.947696 11.111492 8.921307 7.939458 7.461644 30 C 10.583853 9.808247 7.593663 6.569977 6.131467 31 C 14.276730 13.514248 11.256468 10.248460 9.830262 32 H 1.080248 3.136359 4.463985 4.869993 5.420015 33 H 3.150267 1.079631 2.873821 4.072146 4.451155 34 H 5.111079 5.467345 4.161323 2.761471 2.220324 35 H 7.438721 6.979790 6.349894 5.372907 3.806500 36 H 5.949697 4.896471 2.754367 2.178756 2.213030 37 H 9.281547 9.337282 7.032310 5.736004 5.863705 38 H 11.219448 10.988148 8.583088 7.390641 7.382444 39 H 13.428664 13.004059 10.610112 9.478663 9.302314 40 H 12.370257 11.391426 9.313351 8.418799 7.842259 41 H 9.906001 9.002989 6.896661 5.947923 5.403602 42 H 4.143662 2.663898 1.086557 2.175544 2.899828 43 H 3.909688 3.166586 1.093061 2.121709 3.559323 16 17 18 19 20 16 C 0.000000 17 C 1.345918 0.000000 18 C 2.414114 1.449491 0.000000 19 C 2.773568 2.381116 1.350208 0.000000 20 C 2.439400 2.728501 2.350901 1.336728 0.000000 21 C 2.638938 3.724762 4.043941 3.628691 2.644243 22 C 3.096538 4.119262 4.620820 4.562144 3.857886 23 C 4.742397 5.569742 6.283489 6.595508 6.121595 24 C 4.811646 5.511010 5.914368 6.106889 5.723410 25 C 6.047101 6.557593 6.764661 6.983480 6.765601 26 C 7.161156 7.671643 7.988862 8.304604 8.092692 27 C 8.349703 8.746910 8.927512 9.246470 9.138326 28 C 8.582365 8.860772 8.812324 9.052610 9.052784 29 C 7.687421 7.925741 7.727883 7.865014 7.895850 30 C 6.379499 6.723924 6.627480 6.740416 6.665136 31 C 9.938921 10.140429 10.005870 10.250431 10.325423 32 H 5.574264 6.247678 6.954632 6.583106 5.723577 33 H 5.551032 6.180005 6.084200 4.993459 3.962935 34 H 1.082055 2.112155 3.399819 3.855428 3.427760 35 H 3.309386 2.186544 1.088349 2.160035 3.328782 36 H 3.477704 4.375814 4.355990 3.681771 2.710834 37 H 5.570788 6.343477 7.144951 7.562791 7.131679 38 H 7.260182 7.862542 8.362105 8.730369 8.436474 39 H 9.233443 9.640603 9.892687 10.262337 10.145942 40 H 8.147991 8.283455 7.898293 7.959599 8.085868 41 H 5.790199 6.096561 5.844934 5.831634 5.776030 42 H 4.302597 5.244517 5.264776 4.261019 2.957739 43 H 4.685337 5.885734 6.296471 5.550203 4.218849 21 22 23 24 25 21 C 0.000000 22 C 1.477016 0.000000 23 C 3.888706 2.423375 0.000000 24 C 3.611689 2.217171 1.367432 0.000000 25 C 4.863424 3.588786 2.540071 1.475996 0.000000 26 C 6.093490 4.721771 3.029726 2.508747 1.400498 27 C 7.278887 5.974450 4.411299 3.780144 2.422163 28 C 7.449934 6.309709 5.210735 4.270936 2.795072 29 C 6.489868 5.521337 4.951152 3.765462 2.422085 30 C 5.130041 4.136119 3.768444 2.485869 1.399621 31 C 8.828136 7.727898 6.622309 5.706484 4.230635 32 H 6.300180 7.322248 9.049486 9.458419 10.885517 33 H 5.021207 6.472032 8.806062 8.618634 9.794978 34 H 2.966877 3.084678 4.320250 4.693945 6.022431 35 H 4.873446 5.254632 6.664817 6.206333 6.862657 36 H 1.085109 2.128403 4.478213 3.909182 4.946080 37 H 4.931211 3.482235 1.080095 2.211580 2.944724 38 H 6.289205 4.841613 2.738715 2.738510 2.162534 39 H 8.220230 6.866149 5.072685 4.653894 3.404750 40 H 6.949998 6.156628 5.890284 4.632669 3.404645 41 H 4.480160 3.742395 4.034606 2.678149 2.147086 42 H 2.755473 4.152726 6.488015 6.215722 7.365980 43 H 3.074703 4.112218 6.094054 6.146294 7.431599 26 27 28 29 30 26 C 0.000000 27 C 1.385700 0.000000 28 C 2.408186 1.399525 0.000000 29 C 2.787764 2.425063 1.398947 0.000000 30 C 2.412447 2.787684 2.408183 1.386356 0.000000 31 C 3.720498 2.454167 1.435563 2.454445 3.721148 32 H 11.917106 13.233896 13.607694 12.724235 11.350710 33 H 11.065574 12.190168 12.185122 11.050316 9.802445 34 H 6.992149 8.253985 8.660513 7.909332 6.582529 35 H 8.039356 8.855387 8.647297 7.573230 6.606990 36 H 6.250531 7.319217 7.318736 6.246870 4.959296 37 H 2.924803 4.255457 5.285368 5.305612 4.305358 38 H 1.084330 2.131356 3.384712 3.871935 3.401304 39 H 2.147010 1.083929 2.156958 3.406961 3.871598 40 H 3.871756 3.407108 2.156467 1.083998 2.147753 41 H 3.391976 3.871054 3.392592 2.145027 1.083403 42 H 8.610484 9.730315 9.772556 8.701653 7.434845 43 H 8.503093 9.727222 10.004572 9.118211 7.802893 31 32 33 34 35 31 C 0.000000 32 H 15.016362 0.000000 33 H 13.473747 4.165889 0.000000 34 H 10.048538 5.500634 6.098321 0.000000 35 H 9.750406 7.983705 7.082376 4.193867 0.000000 36 H 8.636442 6.871223 4.884464 3.975753 5.117792 37 H 6.625642 9.744661 9.783331 5.021665 7.466284 38 H 4.583505 11.782949 11.271527 6.930694 8.483971 39 H 2.675491 14.050208 13.162107 9.057154 9.807734 40 H 2.676163 13.188275 11.236529 8.492624 7.666727 41 H 4.596732 10.717421 8.931032 6.146800 5.856790 42 H 11.080004 5.192735 2.570473 4.779604 6.246712 43 H 11.367105 4.819373 3.514125 4.763780 7.315270 36 37 38 39 40 36 H 0.000000 37 H 5.550541 0.000000 38 H 6.590067 2.281309 0.000000 39 H 8.309444 4.709070 2.454293 0.000000 40 H 6.576391 6.323143 4.955898 4.302122 0.000000 41 H 4.179165 4.776745 4.295471 4.954970 2.475978 42 H 2.490193 7.494895 8.826705 10.686957 8.977369 43 H 3.213448 6.973260 8.511522 10.580675 9.571550 41 42 43 41 H 0.000000 42 H 6.638211 0.000000 43 H 7.200645 1.776492 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253072 0.0643280 0.0619461 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4661661213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.4320275004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.003577 -0.000032 -0.000183 Rot= 1.000000 -0.000024 0.000065 -0.000037 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3032 907. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2506 1734. Error on total polarization charges = 0.00912 SCF Done: E(RwB97XD) = -1754.31271271 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000028664 0.000106699 -0.000020682 2 9 0.000439708 0.000189388 0.000046673 3 9 0.000577680 0.000100974 -0.000101906 4 8 -0.000135822 0.000009128 0.000260185 5 1 0.000092472 -0.000031252 -0.000111960 6 7 -0.000023073 -0.000076533 0.000586435 7 7 0.000112568 -0.000119830 -0.000388896 8 7 -0.000048258 0.000360429 0.000518622 9 7 0.000071900 -0.000040455 -0.000279831 10 7 0.000029784 0.000081683 -0.000048127 11 6 -0.000142715 -0.000142703 -0.000296233 12 6 0.000128529 0.000187210 -0.000573890 13 6 0.000356264 -0.000128683 -0.000075113 14 6 -0.000179723 0.000188332 0.000067560 15 6 -0.000246796 -0.000087665 0.000096757 16 6 0.000447908 -0.000041745 0.000107873 17 6 -0.000822954 -0.000073523 -0.000248436 18 6 0.000121322 -0.000076379 0.000180620 19 6 0.000201780 -0.000206005 -0.000304003 20 6 -0.000739544 0.000116899 0.000239399 21 6 0.000126785 -0.000040089 -0.000201478 22 6 0.000073499 0.000259692 0.000087958 23 6 -0.000018216 -0.000198904 0.000098229 24 6 -0.000157693 -0.000117272 0.000056871 25 6 -0.000017704 -0.000223489 -0.000018090 26 6 -0.000075305 -0.000025840 0.000175066 27 6 0.000015262 -0.000248688 -0.000155258 28 6 0.000006818 0.000283165 0.000124612 29 6 0.000103230 -0.000099539 -0.000288664 30 6 -0.000004948 0.000445023 0.000173769 31 6 -0.000033913 -0.000256666 -0.000044340 32 1 -0.000003293 -0.000009725 0.000022792 33 1 -0.000028029 -0.000010555 0.000034643 34 1 -0.000029604 0.000022751 0.000107440 35 1 -0.000061109 -0.000014658 0.000036338 36 1 0.000024224 -0.000058030 -0.000009658 37 1 -0.000016921 0.000054519 0.000084887 38 1 0.000007431 0.000010401 0.000002524 39 1 -0.000002099 -0.000018461 0.000000530 40 1 0.000003632 0.000037968 0.000002142 41 1 -0.000014414 -0.000029551 0.000042107 42 1 0.000041020 -0.000078870 -0.000002535 43 1 -0.000151023 0.000000846 0.000015068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822954 RMS 0.000203026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000584295 RMS 0.000103021 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= -7.27D-06 DEPred=-9.25D-06 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 5.0454D-01 7.2566D-02 Trust test= 7.86D-01 RLast= 2.42D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00234 0.00958 0.01089 0.01101 0.01117 Eigenvalues --- 0.01446 0.01577 0.01612 0.01649 0.01663 Eigenvalues --- 0.01787 0.01805 0.01853 0.01992 0.02093 Eigenvalues --- 0.02104 0.02114 0.02139 0.02153 0.02158 Eigenvalues --- 0.02187 0.02187 0.02213 0.02213 0.02217 Eigenvalues --- 0.02251 0.02380 0.02387 0.02466 0.02503 Eigenvalues --- 0.02530 0.02547 0.02565 0.02728 0.02928 Eigenvalues --- 0.03733 0.04607 0.05065 0.05616 0.06052 Eigenvalues --- 0.06589 0.09160 0.09197 0.10785 0.12493 Eigenvalues --- 0.12855 0.15716 0.15828 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16133 Eigenvalues --- 0.16349 0.17486 0.17891 0.20473 0.20880 Eigenvalues --- 0.21903 0.22346 0.22918 0.23213 0.23287 Eigenvalues --- 0.23779 0.24111 0.24252 0.24525 0.24658 Eigenvalues --- 0.24882 0.24977 0.24999 0.25572 0.26132 Eigenvalues --- 0.28351 0.29870 0.30530 0.30741 0.32090 Eigenvalues --- 0.32585 0.33275 0.33820 0.34560 0.34942 Eigenvalues --- 0.34981 0.35103 0.35227 0.35317 0.35388 Eigenvalues --- 0.35406 0.35428 0.35439 0.35666 0.35742 Eigenvalues --- 0.35910 0.35927 0.36142 0.37408 0.40335 Eigenvalues --- 0.41599 0.41968 0.42533 0.45756 0.46243 Eigenvalues --- 0.46808 0.47033 0.47967 0.49031 0.49170 Eigenvalues --- 0.50019 0.50434 0.51330 0.52441 0.54009 Eigenvalues --- 0.54608 0.56519 0.56697 0.57903 0.61283 Eigenvalues --- 0.63002 0.64466 1.28350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.75484111D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22139 0.13287 -0.17248 -0.39382 0.04430 RFO-DIIS coefs: 0.03619 0.13155 Iteration 1 RMS(Cart)= 0.00323597 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29223 0.00006 -0.00024 0.00022 -0.00002 3.29221 R2 3.23975 0.00003 0.00057 -0.00033 0.00024 3.23999 R3 2.53884 -0.00048 -0.00092 0.00014 -0.00078 2.53806 R4 2.54922 0.00058 0.00115 -0.00009 0.00106 2.55028 R5 1.84777 0.00013 0.00174 -0.00110 0.00064 1.84841 R6 2.60070 0.00001 -0.00045 0.00018 -0.00027 2.60043 R7 2.56025 -0.00004 -0.00095 0.00060 -0.00035 2.55991 R8 2.50066 -0.00025 -0.00135 0.00063 -0.00073 2.49993 R9 2.55890 0.00040 0.00016 0.00035 0.00051 2.55941 R10 2.49654 -0.00006 0.00032 -0.00029 0.00003 2.49657 R11 2.53213 0.00025 0.00100 -0.00039 0.00061 2.53274 R12 2.74637 0.00009 -0.00076 0.00056 -0.00020 2.74617 R13 2.46011 -0.00017 -0.00053 0.00019 -0.00035 2.45976 R14 2.60168 0.00026 -0.00085 0.00093 0.00008 2.60176 R15 2.19184 -0.00002 -0.00033 0.00021 -0.00012 2.19172 R16 2.04137 -0.00001 0.00028 -0.00022 0.00006 2.04144 R17 2.04021 -0.00002 0.00037 -0.00029 0.00008 2.04029 R18 2.86711 0.00027 -0.00000 0.00049 0.00049 2.86759 R19 2.05329 -0.00006 0.00035 -0.00031 0.00004 2.05334 R20 2.06559 -0.00008 0.00095 -0.00084 0.00012 2.06570 R21 2.96658 -0.00002 0.00071 -0.00023 0.00048 2.96706 R22 2.77720 -0.00012 0.00023 -0.00060 -0.00036 2.77684 R23 2.79755 -0.00016 -0.00007 -0.00049 -0.00056 2.79699 R24 2.77699 0.00000 0.00019 -0.00043 -0.00024 2.77675 R25 2.99571 -0.00007 0.00088 -0.00030 0.00057 2.99629 R26 2.54342 0.00026 0.00022 0.00020 0.00043 2.54385 R27 2.04479 -0.00001 0.00019 -0.00016 0.00003 2.04482 R28 2.73914 -0.00005 -0.00072 0.00009 -0.00063 2.73851 R29 2.55152 0.00006 -0.00004 0.00038 0.00034 2.55187 R30 2.05668 0.00005 0.00040 -0.00014 0.00025 2.05693 R31 2.52605 -0.00025 -0.00015 0.00013 -0.00003 2.52602 R32 2.79116 0.00001 -0.00012 0.00011 -0.00001 2.79115 R33 2.05056 -0.00003 0.00051 -0.00042 0.00009 2.05065 R34 2.58407 -0.00005 0.00005 -0.00008 -0.00003 2.58404 R35 2.04108 0.00001 0.00038 -0.00024 0.00013 2.04122 R36 2.78923 -0.00005 -0.00015 0.00001 -0.00014 2.78909 R37 2.64656 0.00005 -0.00055 0.00045 -0.00011 2.64645 R38 2.64490 0.00028 -0.00062 0.00085 0.00023 2.64513 R39 2.61859 -0.00022 0.00021 -0.00047 -0.00025 2.61834 R40 2.04909 -0.00001 0.00064 -0.00046 0.00018 2.04927 R41 2.64472 0.00018 -0.00050 0.00063 0.00013 2.64485 R42 2.04833 0.00001 0.00043 -0.00027 0.00016 2.04849 R43 2.64363 0.00011 -0.00038 0.00041 0.00003 2.64366 R44 2.71282 -0.00015 0.00061 -0.00066 -0.00006 2.71277 R45 2.61983 -0.00026 0.00031 -0.00059 -0.00028 2.61955 R46 2.04846 0.00004 0.00038 -0.00019 0.00020 2.04865 R47 2.04733 -0.00005 0.00039 -0.00037 0.00002 2.04735 A1 1.55379 0.00015 -0.00099 0.00111 0.00012 1.55391 A2 1.86489 -0.00004 0.00036 -0.00087 -0.00051 1.86438 A3 1.79305 0.00035 -0.00013 0.00086 0.00073 1.79379 A4 1.79316 0.00017 -0.00039 0.00068 0.00029 1.79345 A5 1.91054 -0.00023 -0.00068 0.00022 -0.00046 1.91008 A6 2.09736 0.00017 -0.00001 -0.00003 -0.00004 2.09732 A7 2.27506 0.00006 0.00069 -0.00016 0.00053 2.27559 A8 1.94961 0.00003 0.00026 -0.00008 0.00018 1.94979 A9 2.00122 -0.00023 0.00063 -0.00107 -0.00044 2.00078 A10 2.15830 0.00014 -0.00076 0.00095 0.00019 2.15849 A11 2.12367 0.00009 0.00013 0.00012 0.00025 2.12392 A12 1.92678 -0.00006 0.00057 -0.00070 -0.00013 1.92665 A13 2.21205 0.00007 -0.00104 0.00099 -0.00005 2.21200 A14 2.14435 -0.00001 0.00047 -0.00029 0.00017 2.14453 A15 1.92587 0.00020 0.00015 0.00005 0.00020 1.92607 A16 1.88798 -0.00013 -0.00051 0.00046 -0.00005 1.88793 A17 1.90543 0.00006 -0.00056 0.00065 0.00008 1.90551 A18 1.95980 -0.00003 -0.00060 0.00056 -0.00004 1.95977 A19 1.87862 -0.00013 0.00054 -0.00106 -0.00052 1.87810 A20 1.90562 0.00004 0.00100 -0.00066 0.00034 1.90595 A21 1.97724 0.00004 -0.00129 0.00075 -0.00052 1.97672 A22 2.00771 -0.00011 0.00153 -0.00142 0.00011 2.00782 A23 2.00715 -0.00009 0.00013 -0.00019 -0.00007 2.00709 A24 2.11341 0.00010 -0.00013 0.00029 0.00016 2.11357 A25 2.10777 0.00003 0.00044 0.00006 0.00050 2.10828 A26 2.03170 -0.00002 -0.00099 0.00007 -0.00091 2.03079 A27 2.16918 -0.00000 -0.00018 -0.00033 -0.00052 2.16866 A28 1.94727 0.00003 0.00114 -0.00017 0.00097 1.94824 A29 2.07301 -0.00005 0.00016 -0.00018 -0.00003 2.07298 A30 2.09189 0.00005 -0.00073 0.00083 0.00010 2.09199 A31 2.09769 0.00005 -0.00070 0.00061 -0.00009 2.09760 A32 2.08202 -0.00002 0.00091 -0.00064 0.00027 2.08229 A33 2.10334 -0.00003 -0.00022 0.00004 -0.00019 2.10315 A34 2.10860 0.00015 -0.00009 0.00042 0.00033 2.10892 A35 2.07493 0.00003 -0.00031 0.00024 -0.00007 2.07485 A36 2.08393 -0.00018 0.00013 -0.00041 -0.00028 2.08365 A37 2.03305 0.00006 0.00187 -0.00053 0.00135 2.03440 A38 2.06460 -0.00007 -0.00092 0.00017 -0.00074 2.06386 A39 2.17026 0.00002 -0.00116 0.00070 -0.00043 2.16983 A40 2.13060 0.00003 -0.00143 0.00027 -0.00118 2.12942 A41 2.06414 -0.00010 -0.00050 -0.00029 -0.00078 2.06336 A42 2.11623 0.00008 -0.00039 0.00018 -0.00019 2.11604 A43 2.09717 0.00001 0.00091 0.00015 0.00107 2.09823 A44 2.19332 -0.00006 0.00031 -0.00055 -0.00024 2.19308 A45 2.02861 -0.00000 0.00113 -0.00098 0.00016 2.02877 A46 2.13173 -0.00011 0.00023 -0.00063 -0.00039 2.13134 A47 1.92925 0.00008 -0.00097 0.00103 0.00005 1.92930 A48 1.94479 0.00005 -0.00069 0.00088 0.00020 1.94498 A49 1.99244 -0.00010 0.00070 -0.00080 -0.00010 1.99234 A50 2.19633 -0.00012 0.00021 -0.00043 -0.00022 2.19611 A51 2.09432 0.00021 -0.00091 0.00122 0.00032 2.09464 A52 1.93221 -0.00015 0.00075 -0.00097 -0.00022 1.93199 A53 2.10135 0.00018 0.00016 0.00055 0.00070 2.10205 A54 2.24958 -0.00003 -0.00091 0.00042 -0.00049 2.24909 A55 1.99668 0.00007 -0.00071 0.00075 0.00004 1.99671 A56 2.07787 0.00005 -0.00037 0.00036 -0.00000 2.07786 A57 2.20859 -0.00012 0.00108 -0.00110 -0.00002 2.20857 A58 2.11879 -0.00010 0.00091 -0.00093 -0.00002 2.11877 A59 2.08776 0.00003 -0.00038 0.00033 -0.00004 2.08771 A60 2.07664 0.00007 -0.00054 0.00060 0.00006 2.07670 A61 2.10773 -0.00003 0.00034 -0.00034 -0.00001 2.10772 A62 2.10232 0.00001 -0.00070 0.00053 -0.00017 2.10214 A63 2.07308 0.00002 0.00036 -0.00019 0.00018 2.07325 A64 2.08881 -0.00003 0.00070 -0.00055 0.00014 2.08895 A65 2.09924 -0.00000 0.00064 -0.00047 0.00016 2.09940 A66 2.09512 0.00003 -0.00133 0.00103 -0.00031 2.09481 A67 2.09656 0.00005 -0.00148 0.00118 -0.00030 2.09626 A68 2.09276 -0.00009 0.00059 -0.00054 0.00005 2.09281 A69 2.09386 0.00004 0.00089 -0.00064 0.00025 2.09411 A70 2.08871 -0.00001 0.00116 -0.00084 0.00032 2.08903 A71 2.09508 0.00001 -0.00141 0.00102 -0.00039 2.09468 A72 2.09940 -0.00000 0.00025 -0.00018 0.00007 2.09947 A73 2.10790 -0.00006 -0.00018 -0.00005 -0.00023 2.10767 A74 2.07958 0.00004 -0.00095 0.00079 -0.00016 2.07942 A75 2.09571 0.00003 0.00114 -0.00074 0.00039 2.09610 A76 3.13897 0.00022 -0.00010 0.00145 0.00135 3.14032 A77 3.14164 -0.00000 0.00002 -0.00022 -0.00019 3.14145 D1 0.00797 -0.00005 -0.00041 -0.00077 -0.00118 0.00679 D2 3.13446 -0.00004 0.00014 -0.00153 -0.00138 3.13308 D3 -0.00899 0.00004 0.00042 0.00078 0.00121 -0.00778 D4 3.12289 0.00002 -0.00076 0.00100 0.00023 3.12312 D5 -0.85933 0.00000 -0.00226 0.00123 -0.00104 -0.86036 D6 1.67545 0.00009 -0.00215 0.00081 -0.00134 1.67412 D7 2.89997 0.00002 -0.00145 0.00033 -0.00110 2.89887 D8 -0.00742 -0.00002 0.00011 -0.00092 -0.00080 -0.00822 D9 3.13423 0.00001 0.00006 0.00027 0.00033 3.13455 D10 0.00671 0.00000 -0.00000 0.00018 0.00018 0.00689 D11 -3.13231 0.00001 0.00348 -0.00221 0.00127 -3.13104 D12 -0.00044 -0.00003 0.00016 -0.00105 -0.00089 -0.00133 D13 3.12032 0.00001 0.00021 0.00037 0.00058 3.12091 D14 0.00498 0.00003 -0.00017 0.00123 0.00106 0.00604 D15 -3.13666 0.00000 -0.00012 0.00007 -0.00005 -3.13671 D16 -0.00419 0.00002 -0.00010 0.00056 0.00046 -0.00373 D17 3.13495 0.00001 -0.00343 0.00285 -0.00058 3.13437 D18 -3.12215 -0.00002 -0.00015 -0.00105 -0.00120 -3.12335 D19 0.01698 -0.00003 -0.00348 0.00124 -0.00224 0.01474 D20 -0.82172 -0.00006 -0.00086 -0.00205 -0.00291 -0.82463 D21 -2.97184 -0.00007 0.00012 -0.00308 -0.00296 -2.97480 D22 1.23955 -0.00007 -0.00046 -0.00292 -0.00338 1.23617 D23 2.29410 -0.00002 -0.00082 -0.00029 -0.00111 2.29300 D24 0.14399 -0.00003 0.00017 -0.00132 -0.00115 0.14283 D25 -1.92781 -0.00003 -0.00042 -0.00116 -0.00158 -1.92938 D26 -0.00456 0.00003 0.00027 0.00053 0.00080 -0.00376 D27 -3.13202 0.00003 -0.00026 0.00125 0.00099 -3.13102 D28 -0.00267 -0.00000 0.00006 0.00010 0.00017 -0.00251 D29 -3.13436 -0.00002 0.00017 -0.00083 -0.00066 -3.13502 D30 1.16903 0.00013 0.00253 -0.00048 0.00206 1.17109 D31 -1.32487 0.00012 0.00181 0.00062 0.00243 -1.32245 D32 -2.62973 0.00007 0.00148 0.00040 0.00188 -2.62785 D33 -3.00645 0.00008 0.00158 0.00052 0.00211 -3.00434 D34 0.78283 0.00007 0.00086 0.00162 0.00248 0.78531 D35 -0.52202 0.00002 0.00053 0.00140 0.00193 -0.52009 D36 -0.90862 0.00003 0.00281 -0.00065 0.00216 -0.90646 D37 2.88066 0.00002 0.00208 0.00044 0.00253 2.88319 D38 1.57581 -0.00004 0.00176 0.00022 0.00198 1.57778 D39 -0.02794 0.00000 -0.00111 0.00066 -0.00044 -0.02838 D40 -2.58750 -0.00000 -0.00139 0.00155 0.00017 -2.58733 D41 2.45551 0.00006 -0.00133 0.00031 -0.00103 2.45448 D42 -0.10405 0.00006 -0.00161 0.00120 -0.00042 -0.10447 D43 0.07627 -0.00001 -0.00157 0.00100 -0.00057 0.07570 D44 2.67255 -0.00001 -0.00012 -0.00014 -0.00026 2.67229 D45 -2.39770 0.00001 -0.00000 -0.00022 -0.00023 -2.39794 D46 0.19858 0.00001 0.00144 -0.00137 0.00008 0.19866 D47 -2.91510 0.00002 0.00319 0.00096 0.00414 -2.91096 D48 0.24419 0.00004 0.00398 0.00080 0.00478 0.24897 D49 -0.28378 0.00002 0.00310 0.00011 0.00321 -0.28057 D50 2.87552 0.00003 0.00390 -0.00005 0.00385 2.87936 D51 2.26226 0.00008 0.00373 0.00114 0.00486 2.26712 D52 -0.86163 0.00009 0.00452 0.00098 0.00550 -0.85613 D53 0.08229 -0.00005 -0.00388 -0.00219 -0.00607 0.07623 D54 3.11127 -0.00005 -0.00337 -0.00174 -0.00513 3.10614 D55 -2.50136 -0.00004 -0.00356 -0.00141 -0.00496 -2.50633 D56 0.52762 -0.00004 -0.00305 -0.00096 -0.00402 0.52359 D57 1.24303 -0.00006 -0.00454 -0.00206 -0.00659 1.23643 D58 -2.01118 -0.00006 -0.00403 -0.00161 -0.00565 -2.01684 D59 -0.21919 0.00001 -0.00174 0.00059 -0.00115 -0.22034 D60 -2.55994 -0.00004 0.00032 -0.00142 -0.00109 -2.56103 D61 2.27701 0.00006 -0.00039 0.00132 0.00093 2.27794 D62 -0.06374 0.00001 0.00167 -0.00068 0.00099 -0.06276 D63 3.13443 -0.00002 0.00112 -0.00182 -0.00069 3.13374 D64 -0.19893 0.00000 -0.00058 -0.00028 -0.00085 -0.19978 D65 -0.02509 -0.00003 0.00033 -0.00166 -0.00133 -0.02642 D66 2.92474 -0.00001 -0.00137 -0.00012 -0.00149 2.92324 D67 -2.83892 0.00006 -0.00317 0.00254 -0.00063 -2.83955 D68 0.48132 0.00001 -0.00214 0.00052 -0.00161 0.47971 D69 0.49073 0.00003 -0.00153 0.00100 -0.00052 0.49021 D70 -2.47222 -0.00003 -0.00050 -0.00102 -0.00150 -2.47372 D71 -0.25175 -0.00011 0.00145 -0.00199 -0.00053 -0.25228 D72 2.69917 -0.00006 0.00040 0.00009 0.00051 2.69968 D73 2.75802 0.00007 0.00150 0.00234 0.00384 2.76186 D74 -0.26754 0.00008 0.00100 0.00191 0.00291 -0.26463 D75 -0.06588 0.00001 0.00343 -0.00108 0.00235 -0.06353 D76 3.05981 0.00001 0.00403 -0.00189 0.00213 3.06194 D77 1.26454 -0.00004 0.00376 -0.00159 0.00217 1.26671 D78 -1.89297 -0.00004 0.00436 -0.00240 0.00196 -1.89101 D79 -2.68408 0.00002 0.00157 0.00049 0.00206 -2.68203 D80 0.44160 0.00002 0.00216 -0.00032 0.00184 0.44344 D81 0.00862 -0.00003 -0.00037 -0.00068 -0.00105 0.00757 D82 3.13943 -0.00001 -0.00049 0.00034 -0.00015 3.13928 D83 -3.12221 -0.00000 0.00093 -0.00092 0.00002 -3.12219 D84 0.00860 0.00002 0.00081 0.00011 0.00092 0.00952 D85 -2.95640 0.00002 0.00051 0.00047 0.00098 -2.95542 D86 0.18563 0.00002 0.00063 0.00041 0.00104 0.18667 D87 0.19642 -0.00001 0.00064 -0.00060 0.00004 0.19647 D88 -2.94473 -0.00001 0.00076 -0.00066 0.00010 -2.94463 D89 -3.13254 0.00000 0.00035 -0.00017 0.00018 -3.13235 D90 0.02119 0.00000 0.00082 -0.00045 0.00037 0.02156 D91 0.00862 0.00000 0.00023 -0.00011 0.00013 0.00875 D92 -3.12084 0.00000 0.00070 -0.00039 0.00032 -3.12052 D93 3.13444 -0.00000 -0.00042 0.00025 -0.00017 3.13427 D94 -0.00588 -0.00000 -0.00067 0.00029 -0.00037 -0.00625 D95 -0.00673 -0.00000 -0.00030 0.00019 -0.00011 -0.00684 D96 3.13614 -0.00000 -0.00055 0.00024 -0.00032 3.13582 D97 -0.00470 -0.00000 0.00002 -0.00003 -0.00001 -0.00470 D98 -3.14014 -0.00000 0.00012 -0.00011 0.00001 -3.14012 D99 3.12496 -0.00000 -0.00045 0.00025 -0.00019 3.12477 D100 -0.01048 -0.00000 -0.00035 0.00017 -0.00018 -0.01065 D101 -0.00122 -0.00000 -0.00021 0.00008 -0.00013 -0.00136 D102 -3.13942 -0.00000 -0.00009 -0.00007 -0.00017 -3.13959 D103 3.13423 -0.00000 -0.00030 0.00016 -0.00015 3.13408 D104 -0.00397 -0.00000 -0.00018 0.00000 -0.00018 -0.00415 D105 0.00309 0.00000 0.00014 0.00001 0.00015 0.00324 D106 -3.14014 0.00000 0.00023 -0.00013 0.00010 -3.14004 D107 3.14128 0.00001 0.00002 0.00016 0.00018 3.14147 D108 -0.00194 0.00000 0.00011 0.00002 0.00013 -0.00181 D109 0.00095 -0.00000 0.00012 -0.00014 -0.00003 0.00092 D110 3.14125 0.00000 0.00037 -0.00019 0.00018 3.14143 D111 -3.13901 0.00000 0.00003 -0.00001 0.00002 -3.13899 D112 0.00129 0.00000 0.00029 -0.00005 0.00023 0.00152 Item Value Threshold Converged? Maximum Force 0.000584 0.000002 NO RMS Force 0.000103 0.000001 NO Maximum Displacement 0.021359 0.000006 NO RMS Displacement 0.003236 0.000004 NO Predicted change in Energy=-6.438263D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.706963 5.250463 7.298661 2 9 0 -1.105792 8.022611 3.921119 3 9 0 3.906585 9.705418 3.991246 4 8 0 3.118880 5.634804 4.846226 5 1 0 3.287859 5.420436 3.906947 6 7 0 5.257651 7.457829 0.929725 7 7 0 4.365984 6.044641 2.439801 8 7 0 4.971089 7.082647 3.064894 9 7 0 2.059265 7.508138 8.466547 10 7 0 -0.518869 9.405580 15.380181 11 6 0 4.562051 6.318946 1.162424 12 6 0 5.491976 7.912004 2.149931 13 6 0 4.956864 7.170307 4.515387 14 6 0 3.556415 6.924194 5.045357 15 6 0 2.443964 8.027176 4.940001 16 6 0 1.081203 7.556147 4.605759 17 6 0 0.132500 8.436643 4.235893 18 6 0 0.374121 9.855394 4.405670 19 6 0 1.662292 10.258129 4.361258 20 6 0 2.678241 9.394586 4.455836 21 6 0 3.105996 7.546272 6.298112 22 6 0 2.325097 6.878163 7.358957 23 6 0 1.050884 5.472508 8.867059 24 6 0 1.336623 6.724202 9.337631 25 6 0 0.939281 7.283676 10.644327 26 6 0 0.401521 6.473194 11.651882 27 6 0 0.022786 7.014155 12.869961 28 6 0 0.184067 8.385317 13.099667 29 6 0 0.726739 9.204586 12.103974 30 6 0 1.099975 8.652573 10.888429 31 6 0 -0.204436 8.950371 14.360831 32 1 0 4.190477 5.673572 0.379841 33 1 0 6.019344 8.816930 2.412006 34 1 0 0.852782 6.500974 4.678655 35 1 0 -0.455085 10.484828 4.723514 36 1 0 3.745779 8.322305 6.705556 37 1 0 0.490421 4.681148 9.342862 38 1 0 0.284810 5.406503 11.495273 39 1 0 -0.391382 6.379392 13.644960 40 1 0 0.852349 10.266230 12.283999 41 1 0 1.520772 9.280991 10.112668 42 1 0 5.339303 8.146840 4.799598 43 1 0 5.607656 6.395177 4.928375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.196555 0.000000 3 F 5.968580 5.287785 0.000000 4 O 2.855812 4.940172 4.233364 0.000000 5 H 3.745911 5.106436 4.330242 0.978138 0.000000 6 N 7.618609 7.054135 4.031122 4.820451 4.110341 7 N 5.595501 6.003915 4.002414 2.741189 1.924708 8 N 5.651213 6.208473 2.978292 2.949589 2.511028 9 N 2.566159 5.562660 5.316855 4.211756 5.163129 10 N 9.355763 11.557128 12.222209 11.765041 12.728223 11 C 6.851758 6.529725 4.460948 4.015121 3.156468 12 C 6.922395 6.832267 3.019974 4.252909 3.762067 13 C 4.689805 6.151046 2.793671 2.417728 2.493556 14 C 3.361432 4.920020 2.994824 1.376088 1.905096 15 C 3.717066 3.693089 2.419895 2.487519 2.928217 16 C 3.599927 2.338647 3.602745 2.810963 3.149434 17 C 4.691612 1.343083 3.989155 4.140203 4.377443 18 C 5.599219 2.405000 3.559851 5.053828 5.329864 19 C 5.805777 3.585185 2.340780 4.871549 5.123685 20 C 5.118475 4.060436 1.349551 3.805592 4.057928 21 C 2.868646 4.859645 3.259522 2.400385 3.204672 22 C 1.742164 4.989939 4.672895 2.913735 3.868883 23 C 1.714531 5.967964 7.060178 4.524383 5.441460 24 C 2.542923 6.081929 6.638990 4.953377 5.916034 25 C 3.989583 7.066107 7.676797 6.409945 7.374264 26 C 4.706355 8.027290 9.023197 7.375899 8.332063 27 C 6.081648 9.075927 10.057752 8.710265 9.671415 28 C 6.767436 9.275831 9.927897 9.181379 10.145449 29 C 6.299759 8.468433 8.728036 8.434488 9.384582 30 C 4.982893 7.335235 7.520417 7.049193 7.998415 31 C 8.198598 10.519543 11.180290 10.609671 11.573257 32 H 7.363215 6.790367 5.420205 4.593302 3.649558 33 H 7.429382 7.326385 2.783372 4.946114 4.607823 34 H 3.026192 2.593309 4.479587 2.431776 2.773572 35 H 6.221287 2.670163 4.490864 6.025862 6.350156 36 H 3.734269 5.601844 3.050629 3.327578 4.057432 37 H 2.445987 6.565712 8.096497 5.295091 6.158034 38 H 4.433782 8.132995 9.375945 7.231452 8.160955 39 H 6.778867 9.887550 11.078319 9.502319 10.453962 40 H 7.123333 8.877269 8.855090 9.050289 9.979400 41 H 4.919193 6.842342 6.583620 6.601821 7.519140 42 H 5.275245 6.505874 2.266116 3.353025 3.526830 43 H 4.705745 6.980937 3.837909 2.603636 2.715675 6 7 8 9 10 6 N 0.000000 7 N 2.252221 0.000000 8 N 2.186738 1.354382 0.000000 9 N 8.187545 6.616981 6.151229 0.000000 10 N 15.683674 14.234154 13.682177 7.618753 0.000000 11 C 1.354644 1.321128 2.090441 7.812063 15.410636 12 C 1.322908 2.199756 1.340266 7.200434 14.608237 13 C 3.609725 2.433992 1.453209 4.911403 12.370282 14 C 4.485243 2.866695 2.438985 3.779813 11.383049 15 C 4.931867 3.724998 3.285503 3.585236 10.939641 16 C 5.564675 4.214951 4.210663 3.983038 11.048476 17 C 6.177054 5.183629 5.159117 4.740567 11.205279 18 C 6.455957 5.858451 5.533347 4.983979 11.019967 19 C 5.704710 5.362410 4.765752 4.957160 11.265033 20 C 4.778896 4.258521 3.540753 4.475223 11.382573 21 C 5.784205 4.327705 3.761279 2.408155 9.953927 22 C 7.090199 5.390554 5.047977 1.301649 8.877838 23 C 9.199982 7.254438 7.185101 2.306737 7.768780 24 C 9.306211 7.564317 7.258448 1.376792 6.866226 25 C 10.632598 8.977290 8.587415 2.459161 5.390454 26 C 11.811696 10.038080 9.746217 3.737055 4.831793 27 C 13.044918 11.339822 10.983157 4.876609 3.509061 28 C 13.217752 11.687597 11.194159 5.074604 2.595343 29 C 12.183767 10.799333 10.208923 4.228999 3.510765 30 C 10.857692 9.425892 8.868929 2.845256 4.833582 31 C 14.575895 13.093623 12.564739 6.476648 1.159810 32 H 2.150536 2.100459 3.131191 8.561689 16.159085 33 H 2.150463 3.227996 2.129046 7.352049 14.535072 34 H 5.862842 4.190859 4.461280 4.100988 11.173219 35 H 7.496060 6.940699 6.615831 5.403049 10.711368 36 H 6.032687 4.875354 4.036405 2.570659 9.726759 37 H 10.060682 8.033141 8.078148 3.349787 7.732280 38 H 11.856133 9.953129 9.789891 4.091301 5.633030 39 H 13.955351 12.177856 11.882275 5.839152 3.490710 40 H 12.498533 11.272784 10.587309 4.861754 3.493896 41 H 10.080409 8.800119 8.149143 2.478447 5.649987 42 H 3.931581 3.306847 2.068161 4.961159 12.159414 43 H 4.152220 2.803145 2.085760 5.133071 12.483473 11 12 13 14 15 11 C 0.000000 12 C 2.092310 0.000000 13 C 3.481817 2.536107 0.000000 14 C 4.056452 3.620174 1.517465 0.000000 15 C 4.655581 4.133780 2.688716 1.570101 0.000000 16 C 5.050102 5.060894 3.895868 2.592158 1.480102 17 C 5.792390 5.774987 4.995619 3.829612 2.450774 18 C 6.368977 5.920943 5.312558 4.373571 2.812853 19 C 5.844511 5.006072 4.518032 3.894973 2.433744 20 C 4.884144 3.928404 3.184822 2.687296 1.469392 21 C 5.477382 4.799382 2.597147 1.469439 1.585566 22 C 6.611635 6.183196 3.885543 2.621260 2.680617 23 C 8.509181 8.413932 6.089028 4.794839 4.887615 24 C 8.797820 8.386947 6.046420 4.836433 4.718378 25 C 10.196159 9.657981 7.329238 6.190886 5.946107 26 C 11.285501 10.875200 8.495098 7.335047 7.185803 27 C 12.575956 12.068025 9.704042 8.585979 8.352998 28 C 12.881553 12.177629 9.896752 8.853220 8.474405 29 C 11.947973 11.111311 8.922943 7.939227 7.460406 30 C 10.584279 9.808133 7.595287 6.569846 6.130352 31 C 14.277316 13.514193 11.257905 10.248290 9.829463 32 H 1.080283 3.136510 4.464336 4.871666 5.420777 33 H 3.150410 1.079672 2.874794 4.072224 4.449474 34 H 5.114264 5.468782 4.161508 2.761017 2.220237 35 H 7.430181 6.972108 6.349690 5.373437 3.806757 36 H 5.950300 4.896047 2.755117 2.178723 2.213371 37 H 9.283325 9.337679 7.032037 5.735863 5.864931 38 H 11.220299 10.987608 8.582419 7.389736 7.382510 39 H 13.429589 13.003788 10.610297 9.478137 9.302187 40 H 12.370625 11.391569 9.315746 8.418972 7.840975 41 H 9.906057 9.002765 6.898644 5.947770 5.401927 42 H 4.144196 2.664432 1.086579 2.175764 2.901210 43 H 3.909154 3.167633 1.093121 2.121588 3.559846 16 17 18 19 20 16 C 0.000000 17 C 1.346147 0.000000 18 C 2.413823 1.449158 0.000000 19 C 2.774555 2.381972 1.350390 0.000000 20 C 2.439849 2.728887 2.350283 1.336714 0.000000 21 C 2.638928 3.726551 4.046792 3.631784 2.644470 22 C 3.096293 4.121876 4.625161 4.566145 3.858135 23 C 4.743537 5.574695 6.290604 6.601381 6.122898 24 C 4.811235 5.514535 5.920728 6.112200 5.723881 25 C 6.046377 6.561116 6.771557 6.989067 6.765895 26 C 7.161187 7.676222 7.996726 8.310744 8.093273 27 C 8.349313 8.751150 8.935340 9.252533 9.138676 28 C 8.581308 8.864072 8.819458 9.058275 9.052919 29 C 7.685455 7.927770 7.733808 7.869870 7.895472 30 C 6.377652 6.725984 6.633236 6.745218 6.664815 31 C 9.937714 10.143560 10.012944 10.256040 10.325507 32 H 5.574052 6.242666 6.946906 6.577353 5.722459 33 H 5.548636 6.174635 6.076319 4.986035 3.959027 34 H 1.082072 2.112264 3.399378 3.856457 3.428547 35 H 3.309263 2.185884 1.088482 2.160070 3.328364 36 H 3.477947 4.378138 4.359808 3.685657 2.711212 37 H 5.572682 6.349251 7.152777 7.569173 7.133448 38 H 7.260896 7.867880 8.370370 8.736698 8.437239 39 H 9.233656 9.645583 9.901165 10.268851 10.146624 40 H 8.145691 8.284779 7.903516 7.964037 8.085405 41 H 5.787431 6.097270 5.849323 5.835541 5.775153 42 H 4.303243 5.245240 5.265679 4.262640 2.959104 43 H 4.684090 5.884254 6.295730 5.550668 4.219149 21 22 23 24 25 21 C 0.000000 22 C 1.477012 0.000000 23 C 3.888891 2.423604 0.000000 24 C 3.611808 2.217191 1.367415 0.000000 25 C 4.863455 3.588674 2.539974 1.475922 0.000000 26 C 6.093319 4.721583 3.029568 2.508621 1.400441 27 C 7.278635 5.974135 4.410996 3.779893 2.421993 28 C 7.450021 6.309617 5.210643 4.270901 2.795113 29 C 6.489908 5.521066 4.950868 3.765224 2.421908 30 C 5.130208 4.136015 3.768443 2.485878 1.399745 31 C 8.828244 7.727795 6.622152 5.706420 4.230646 32 H 6.301510 7.323848 9.051538 9.459932 10.886798 33 H 5.020357 6.471368 8.805593 8.618101 9.794335 34 H 2.965174 3.081234 4.317374 4.689349 6.017420 35 H 4.878090 5.261463 6.675347 6.216317 6.873693 36 H 1.085155 2.128572 4.478382 3.909704 4.946625 37 H 4.931600 3.482642 1.080166 2.211370 2.944222 38 H 6.288735 4.841246 2.738382 2.738259 2.162457 39 H 8.220063 6.865993 5.072564 4.653813 3.404731 40 H 6.950391 6.156623 5.890218 4.632663 3.404659 41 H 4.480293 3.742118 4.034462 2.678015 2.147105 42 H 2.755700 4.152745 6.487436 6.216034 7.366552 43 H 3.075630 4.112931 6.093334 6.147481 7.433388 26 27 28 29 30 26 C 0.000000 27 C 1.385567 0.000000 28 C 2.408232 1.399594 0.000000 29 C 2.787589 2.424927 1.398963 0.000000 30 C 2.412548 2.787691 2.408295 1.386208 0.000000 31 C 3.720483 2.454232 1.435534 2.454611 3.721256 32 H 11.918661 13.235177 13.608778 12.724812 11.351479 33 H 11.064734 12.189238 12.184532 11.049714 9.801885 34 H 6.987868 8.249226 8.655135 7.903212 6.576608 35 H 8.051662 8.867837 8.658891 7.583332 6.616763 36 H 6.250553 7.319277 7.319454 6.247875 4.960421 37 H 2.924193 4.254648 5.284723 5.304816 4.304945 38 H 1.084425 2.131424 3.384902 3.871854 3.401430 39 H 2.147057 1.084012 2.156901 3.406839 3.871687 40 H 3.871684 3.406981 2.156328 1.084101 2.147748 41 H 3.391994 3.871069 3.392812 2.145140 1.083413 42 H 8.610259 9.730317 9.773661 8.703360 7.436499 43 H 8.503850 9.728447 10.007296 9.121697 7.806232 31 32 33 34 35 31 C 0.000000 32 H 15.017349 0.000000 33 H 13.473220 4.165951 0.000000 34 H 10.042997 5.504962 6.098747 0.000000 35 H 9.761930 7.974767 7.074120 4.193282 0.000000 36 H 8.637239 6.872279 4.883474 3.974294 5.123696 37 H 6.624885 9.747362 9.783172 5.019751 7.477638 38 H 4.583643 11.784668 11.270387 6.927246 8.496679 39 H 2.675322 14.051868 13.161240 9.053030 9.820940 40 H 2.676101 13.188805 11.236304 8.486365 7.675813 41 H 4.597015 10.717683 8.930437 6.140293 5.864829 42 H 11.081330 5.193372 2.571395 4.780415 6.248752 43 H 11.370165 4.818534 3.516601 4.762602 7.316012 36 37 38 39 40 36 H 0.000000 37 H 5.550745 0.000000 38 H 6.589507 2.280633 0.000000 39 H 8.309413 4.708466 2.454568 0.000000 40 H 6.577978 6.322533 4.955919 4.301929 0.000000 41 H 4.180687 4.776273 4.295446 4.955068 2.476320 42 H 2.490538 7.494259 8.825497 10.686676 8.980023 43 H 3.215397 6.972208 8.510835 10.581473 9.576178 41 42 43 41 H 0.000000 42 H 6.640496 0.000000 43 H 7.204682 1.776772 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253545 0.0643253 0.0619395 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4581963566 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.4240591753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000261 0.001225 -0.000844 Rot= 1.000000 -0.000029 0.000044 0.000044 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1315. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1808 1315. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3243 3193. Error on total polarization charges = 0.00912 SCF Done: E(RwB97XD) = -1754.31271980 A.U. after 11 cycles NFock= 11 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 -0.000004699 -0.000033489 0.000070267 2 9 0.000193774 0.000059465 0.000012224 3 9 0.000257700 0.000066168 -0.000012076 4 8 -0.000104623 -0.000090109 -0.000226949 5 1 0.000038877 -0.000036828 0.000194634 6 7 -0.000009802 0.000089109 0.000107331 7 7 -0.000035031 -0.000033336 -0.000157251 8 7 0.000013504 0.000202843 0.000126747 9 7 0.000081616 0.000070035 -0.000092055 10 7 -0.000020887 0.000090163 0.000103171 11 6 -0.000031358 -0.000252742 -0.000051054 12 6 0.000025508 0.000168106 -0.000136698 13 6 0.000283980 -0.000060785 0.000008498 14 6 0.000062732 0.000203173 0.000081495 15 6 -0.000247824 -0.000098932 0.000176380 16 6 0.000300325 0.000090987 0.000081890 17 6 -0.000415949 -0.000055163 -0.000196281 18 6 -0.000057702 0.000007988 0.000176628 19 6 0.000219658 -0.000109732 -0.000285584 20 6 -0.000402054 0.000028893 0.000124991 21 6 0.000086195 0.000020155 -0.000215747 22 6 0.000022274 0.000161548 -0.000015198 23 6 -0.000091498 -0.000129495 0.000023185 24 6 -0.000044400 -0.000127487 0.000043992 25 6 -0.000012980 -0.000096948 -0.000028527 26 6 -0.000051029 -0.000145204 0.000083576 27 6 -0.000053882 -0.000188790 0.000050771 28 6 0.000008697 0.000109552 0.000042940 29 6 0.000075915 0.000128288 -0.000127398 30 6 0.000008265 0.000252941 0.000087474 31 6 0.000037688 -0.000200700 -0.000221138 32 1 -0.000006658 0.000009782 0.000052440 33 1 -0.000011742 -0.000063333 0.000049447 34 1 -0.000007558 0.000032590 0.000068306 35 1 -0.000003638 -0.000036976 0.000032715 36 1 -0.000004635 -0.000058942 -0.000043878 37 1 0.000016090 0.000060431 0.000004519 38 1 -0.000001608 0.000075025 0.000029053 39 1 0.000020288 -0.000008047 -0.000053851 40 1 0.000006508 -0.000020282 -0.000030120 41 1 -0.000031444 -0.000011329 0.000064632 42 1 0.000045559 -0.000120923 0.000003887 43 1 -0.000154151 0.000052329 -0.000007389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415949 RMS 0.000121730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254733 RMS 0.000063963 Search for a local minimum. Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.09D-06 DEPred=-6.44D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6425D-02 Trust test= 1.10D+00 RLast= 2.21D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00258 0.00880 0.01035 0.01089 0.01117 Eigenvalues --- 0.01446 0.01575 0.01592 0.01612 0.01667 Eigenvalues --- 0.01787 0.01829 0.01845 0.02013 0.02085 Eigenvalues --- 0.02102 0.02105 0.02144 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02214 0.02217 Eigenvalues --- 0.02250 0.02371 0.02390 0.02452 0.02477 Eigenvalues --- 0.02504 0.02556 0.02690 0.02700 0.02887 Eigenvalues --- 0.03997 0.04619 0.05119 0.05632 0.06004 Eigenvalues --- 0.06554 0.09171 0.09178 0.10903 0.12421 Eigenvalues --- 0.12884 0.15725 0.15855 0.15991 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16288 Eigenvalues --- 0.16660 0.17550 0.17908 0.20514 0.20935 Eigenvalues --- 0.22021 0.22837 0.22995 0.23196 0.23368 Eigenvalues --- 0.23822 0.24235 0.24392 0.24611 0.24783 Eigenvalues --- 0.24873 0.24999 0.25033 0.25548 0.26198 Eigenvalues --- 0.28472 0.30096 0.30614 0.30813 0.31177 Eigenvalues --- 0.32707 0.33413 0.33977 0.34563 0.34968 Eigenvalues --- 0.35037 0.35122 0.35215 0.35312 0.35388 Eigenvalues --- 0.35408 0.35429 0.35524 0.35671 0.35781 Eigenvalues --- 0.35908 0.35961 0.36932 0.37335 0.40138 Eigenvalues --- 0.41669 0.42078 0.42546 0.45815 0.46505 Eigenvalues --- 0.46750 0.47777 0.47966 0.48695 0.49213 Eigenvalues --- 0.50206 0.50883 0.52104 0.52768 0.54101 Eigenvalues --- 0.54799 0.56643 0.57533 0.58605 0.61565 Eigenvalues --- 0.62733 0.65323 1.29329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.18841716D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.95828 -0.47304 -0.19869 -0.37238 -0.13468 RFO-DIIS coefs: 0.10765 0.10821 0.00464 Iteration 1 RMS(Cart)= 0.00548118 RMS(Int)= 0.00001099 Iteration 2 RMS(Cart)= 0.00001673 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29221 0.00010 -0.00014 0.00029 0.00015 3.29236 R2 3.23999 -0.00004 0.00058 -0.00042 0.00016 3.24015 R3 2.53806 -0.00020 -0.00143 0.00053 -0.00090 2.53716 R4 2.55028 0.00025 0.00194 -0.00062 0.00132 2.55160 R5 1.84841 -0.00017 0.00155 -0.00109 0.00046 1.84888 R6 2.60043 0.00015 -0.00057 0.00038 -0.00018 2.60025 R7 2.55991 0.00014 -0.00079 0.00060 -0.00019 2.55972 R8 2.49993 -0.00000 -0.00137 0.00062 -0.00076 2.49918 R9 2.55941 0.00015 0.00105 -0.00053 0.00052 2.55993 R10 2.49657 -0.00009 0.00013 -0.00016 -0.00003 2.49654 R11 2.53274 0.00004 0.00113 -0.00048 0.00065 2.53339 R12 2.74617 0.00000 -0.00077 0.00040 -0.00037 2.74579 R13 2.45976 -0.00001 -0.00071 0.00038 -0.00033 2.45943 R14 2.60176 0.00020 -0.00012 0.00031 0.00018 2.60194 R15 2.19172 0.00013 -0.00031 0.00025 -0.00006 2.19166 R16 2.04144 -0.00004 0.00028 -0.00028 -0.00000 2.04144 R17 2.04029 -0.00005 0.00031 -0.00030 0.00001 2.04029 R18 2.86759 0.00010 0.00046 0.00008 0.00054 2.86813 R19 2.05334 -0.00009 0.00015 -0.00027 -0.00012 2.05322 R20 2.06570 -0.00013 0.00055 -0.00060 -0.00005 2.06565 R21 2.96706 0.00007 0.00068 0.00072 0.00140 2.96846 R22 2.77684 -0.00010 -0.00034 -0.00037 -0.00071 2.77613 R23 2.79699 -0.00016 -0.00073 -0.00039 -0.00113 2.79586 R24 2.77675 -0.00001 -0.00007 -0.00040 -0.00048 2.77627 R25 2.99629 -0.00009 0.00119 -0.00042 0.00077 2.99705 R26 2.54385 0.00013 0.00067 -0.00009 0.00058 2.54443 R27 2.04482 -0.00003 0.00016 -0.00017 -0.00001 2.04481 R28 2.73851 -0.00000 -0.00114 0.00011 -0.00102 2.73749 R29 2.55187 0.00012 0.00034 0.00046 0.00080 2.55267 R30 2.05693 -0.00001 0.00051 -0.00025 0.00027 2.05720 R31 2.52602 -0.00014 -0.00017 0.00035 0.00017 2.52619 R32 2.79115 0.00004 -0.00002 0.00010 0.00007 2.79122 R33 2.05065 -0.00006 0.00034 -0.00032 0.00001 2.05066 R34 2.58404 -0.00001 -0.00008 0.00007 -0.00000 2.58404 R35 2.04122 -0.00005 0.00037 -0.00033 0.00004 2.04126 R36 2.78909 0.00000 -0.00029 0.00019 -0.00011 2.78898 R37 2.64645 0.00009 -0.00038 0.00037 -0.00002 2.64643 R38 2.64513 0.00021 0.00012 0.00027 0.00039 2.64552 R39 2.61834 -0.00011 -0.00031 0.00003 -0.00029 2.61805 R40 2.04927 -0.00008 0.00053 -0.00047 0.00006 2.04933 R41 2.64485 0.00014 0.00002 0.00021 0.00022 2.64507 R42 2.04849 -0.00004 0.00040 -0.00031 0.00009 2.04858 R43 2.64366 0.00011 -0.00011 0.00022 0.00011 2.64377 R44 2.71277 -0.00015 0.00016 -0.00037 -0.00021 2.71256 R45 2.61955 -0.00015 -0.00031 -0.00006 -0.00037 2.61918 R46 2.04865 -0.00002 0.00044 -0.00029 0.00015 2.04880 R47 2.04735 -0.00006 0.00018 -0.00024 -0.00006 2.04730 A1 1.55391 0.00010 -0.00003 0.00015 0.00012 1.55403 A2 1.86438 0.00009 -0.00036 0.00036 -0.00000 1.86437 A3 1.79379 0.00009 0.00175 -0.00107 0.00068 1.79446 A4 1.79345 0.00006 0.00074 -0.00058 0.00016 1.79361 A5 1.91008 -0.00002 -0.00091 0.00058 -0.00032 1.90976 A6 2.09732 -0.00003 -0.00009 -0.00036 -0.00045 2.09687 A7 2.27559 0.00006 0.00103 -0.00023 0.00080 2.27638 A8 1.94979 -0.00003 0.00047 -0.00038 0.00009 1.94988 A9 2.00078 -0.00008 -0.00116 0.00083 -0.00033 2.00045 A10 2.15849 0.00008 0.00037 -0.00013 0.00023 2.15872 A11 2.12392 0.00001 0.00079 -0.00070 0.00009 2.12401 A12 1.92665 -0.00005 -0.00042 0.00024 -0.00018 1.92647 A13 2.21200 0.00009 -0.00018 0.00034 0.00015 2.21215 A14 2.14453 -0.00004 0.00060 -0.00057 0.00003 2.14456 A15 1.92607 -0.00009 -0.00050 -0.00010 -0.00060 1.92547 A16 1.88793 -0.00001 -0.00003 0.00038 0.00035 1.88828 A17 1.90551 0.00010 -0.00001 0.00027 0.00025 1.90576 A18 1.95977 0.00007 -0.00006 0.00056 0.00050 1.96026 A19 1.87810 -0.00005 -0.00034 -0.00056 -0.00090 1.87720 A20 1.90595 -0.00002 0.00097 -0.00056 0.00041 1.90636 A21 1.97672 -0.00002 -0.00142 0.00046 -0.00095 1.97577 A22 2.00782 -0.00009 0.00002 -0.00022 -0.00020 2.00762 A23 2.00709 -0.00002 0.00071 -0.00041 0.00030 2.00739 A24 2.11357 0.00012 0.00061 -0.00004 0.00057 2.11414 A25 2.10828 0.00004 0.00069 0.00008 0.00077 2.10905 A26 2.03079 0.00002 -0.00170 0.00028 -0.00142 2.02937 A27 2.16866 0.00000 -0.00064 0.00001 -0.00062 2.16804 A28 1.94824 -0.00003 0.00167 -0.00040 0.00126 1.94950 A29 2.07298 0.00000 -0.00018 0.00024 0.00005 2.07303 A30 2.09199 0.00005 0.00008 0.00028 0.00036 2.09235 A31 2.09760 0.00011 -0.00042 0.00054 0.00012 2.09771 A32 2.08229 -0.00006 0.00072 -0.00048 0.00023 2.08252 A33 2.10315 -0.00005 -0.00031 -0.00005 -0.00036 2.10279 A34 2.10892 0.00006 0.00055 -0.00028 0.00027 2.10919 A35 2.07485 0.00006 -0.00021 0.00023 0.00002 2.07487 A36 2.08365 -0.00012 -0.00043 -0.00001 -0.00044 2.08322 A37 2.03440 -0.00002 0.00246 -0.00049 0.00197 2.03637 A38 2.06386 -0.00001 -0.00124 0.00019 -0.00105 2.06281 A39 2.16983 0.00003 -0.00090 0.00024 -0.00066 2.16917 A40 2.12942 0.00001 -0.00203 -0.00008 -0.00211 2.12731 A41 2.06336 -0.00004 -0.00096 -0.00014 -0.00109 2.06227 A42 2.11604 0.00001 -0.00048 -0.00026 -0.00073 2.11531 A43 2.09823 0.00004 0.00156 0.00046 0.00202 2.10025 A44 2.19308 -0.00004 -0.00012 -0.00018 -0.00030 2.19278 A45 2.02877 -0.00002 0.00067 -0.00062 0.00005 2.02882 A46 2.13134 -0.00011 -0.00052 -0.00016 -0.00068 2.13066 A47 1.92930 0.00005 -0.00012 0.00001 -0.00011 1.92919 A48 1.94498 0.00005 -0.00008 0.00047 0.00039 1.94537 A49 1.99234 -0.00006 -0.00008 -0.00001 -0.00009 1.99226 A50 2.19611 -0.00007 -0.00003 -0.00034 -0.00036 2.19574 A51 2.09464 0.00013 0.00010 0.00034 0.00044 2.09508 A52 1.93199 -0.00007 -0.00018 -0.00004 -0.00022 1.93177 A53 2.10205 0.00007 0.00118 -0.00040 0.00077 2.10282 A54 2.24909 -0.00000 -0.00100 0.00044 -0.00056 2.24853 A55 1.99671 0.00006 -0.00018 0.00028 0.00010 1.99681 A56 2.07786 0.00004 -0.00011 0.00014 0.00003 2.07789 A57 2.20857 -0.00010 0.00030 -0.00042 -0.00012 2.20844 A58 2.11877 -0.00008 0.00027 -0.00038 -0.00011 2.11867 A59 2.08771 0.00003 -0.00019 0.00017 -0.00002 2.08769 A60 2.07670 0.00005 -0.00008 0.00021 0.00013 2.07683 A61 2.10772 -0.00003 0.00009 -0.00014 -0.00004 2.10768 A62 2.10214 0.00004 -0.00051 0.00042 -0.00010 2.10205 A63 2.07325 -0.00001 0.00042 -0.00028 0.00014 2.07339 A64 2.08895 -0.00006 0.00048 -0.00043 0.00005 2.08900 A65 2.09940 -0.00001 0.00045 -0.00033 0.00012 2.09952 A66 2.09481 0.00007 -0.00093 0.00076 -0.00017 2.09464 A67 2.09626 0.00011 -0.00098 0.00087 -0.00011 2.09615 A68 2.09281 -0.00008 0.00033 -0.00037 -0.00004 2.09277 A69 2.09411 -0.00003 0.00065 -0.00050 0.00015 2.09426 A70 2.08903 -0.00007 0.00089 -0.00070 0.00019 2.08922 A71 2.09468 0.00006 -0.00108 0.00082 -0.00026 2.09442 A72 2.09947 0.00000 0.00019 -0.00012 0.00007 2.09954 A73 2.10767 -0.00002 -0.00041 0.00019 -0.00022 2.10745 A74 2.07942 0.00004 -0.00056 0.00046 -0.00010 2.07932 A75 2.09610 -0.00003 0.00097 -0.00066 0.00031 2.09641 A76 3.14032 0.00010 -0.00056 0.00082 0.00026 3.14058 A77 3.14145 0.00001 -0.00015 0.00044 0.00029 3.14173 D1 0.00679 0.00002 -0.00040 0.00031 -0.00009 0.00669 D2 3.13308 0.00001 -0.00075 -0.00006 -0.00081 3.13227 D3 -0.00778 -0.00002 0.00033 -0.00025 0.00008 -0.00770 D4 3.12312 -0.00001 -0.00039 0.00001 -0.00038 3.12275 D5 -0.86036 0.00004 -0.00173 0.00170 -0.00004 -0.86040 D6 1.67412 0.00010 -0.00265 0.00198 -0.00067 1.67344 D7 2.89887 0.00003 -0.00196 0.00147 -0.00049 2.89838 D8 -0.00822 0.00004 -0.00036 0.00103 0.00067 -0.00755 D9 3.13455 -0.00001 0.00048 -0.00057 -0.00009 3.13446 D10 0.00689 -0.00002 -0.00007 -0.00042 -0.00049 0.00640 D11 -3.13104 -0.00003 0.00311 -0.00246 0.00064 -3.13039 D12 -0.00133 0.00002 -0.00063 0.00085 0.00021 -0.00112 D13 3.12091 0.00003 0.00096 0.00043 0.00139 3.12230 D14 0.00604 -0.00004 0.00062 -0.00118 -0.00056 0.00548 D15 -3.13671 0.00001 -0.00021 0.00039 0.00018 -3.13653 D16 -0.00373 -0.00000 0.00046 -0.00027 0.00019 -0.00354 D17 3.13437 0.00001 -0.00257 0.00168 -0.00089 3.13348 D18 -3.12335 -0.00000 -0.00133 0.00020 -0.00113 -3.12448 D19 0.01474 0.00001 -0.00436 0.00215 -0.00221 0.01254 D20 -0.82463 -0.00000 -0.00371 0.00086 -0.00285 -0.82748 D21 -2.97480 -0.00003 -0.00329 -0.00002 -0.00331 -2.97810 D22 1.23617 -0.00006 -0.00443 0.00029 -0.00414 1.23203 D23 2.29300 -0.00000 -0.00176 0.00036 -0.00140 2.29159 D24 0.14283 -0.00002 -0.00135 -0.00052 -0.00187 0.14097 D25 -1.92938 -0.00006 -0.00248 -0.00022 -0.00270 -1.93209 D26 -0.00376 -0.00001 0.00035 -0.00027 0.00008 -0.00368 D27 -3.13102 0.00000 0.00068 0.00008 0.00076 -3.13026 D28 -0.00251 -0.00001 -0.00009 0.00007 -0.00002 -0.00252 D29 -3.13502 -0.00000 -0.00081 0.00043 -0.00038 -3.13540 D30 1.17109 0.00006 0.00388 -0.00025 0.00363 1.17472 D31 -1.32245 0.00007 0.00515 -0.00050 0.00465 -1.31779 D32 -2.62785 0.00004 0.00407 -0.00018 0.00388 -2.62397 D33 -3.00434 0.00003 0.00345 0.00054 0.00399 -3.00035 D34 0.78531 0.00005 0.00472 0.00029 0.00501 0.79032 D35 -0.52009 0.00001 0.00364 0.00061 0.00424 -0.51585 D36 -0.90646 0.00002 0.00438 -0.00018 0.00420 -0.90226 D37 2.88319 0.00003 0.00565 -0.00043 0.00523 2.88841 D38 1.57778 -0.00000 0.00457 -0.00012 0.00445 1.58223 D39 -0.02838 0.00002 0.00037 -0.00057 -0.00019 -0.02857 D40 -2.58733 0.00004 0.00116 -0.00021 0.00095 -2.58638 D41 2.45448 0.00002 -0.00140 -0.00008 -0.00148 2.45300 D42 -0.10447 0.00005 -0.00061 0.00028 -0.00034 -0.10481 D43 0.07570 0.00002 -0.00046 0.00029 -0.00017 0.07553 D44 2.67229 0.00000 0.00056 -0.00030 0.00026 2.67254 D45 -2.39794 0.00003 0.00010 -0.00008 0.00001 -2.39792 D46 0.19866 0.00002 0.00111 -0.00067 0.00044 0.19909 D47 -2.91096 0.00003 0.00638 0.00058 0.00695 -2.90401 D48 0.24897 0.00003 0.00767 -0.00009 0.00758 0.25655 D49 -0.28057 0.00001 0.00510 0.00037 0.00546 -0.27511 D50 2.87936 0.00001 0.00638 -0.00030 0.00609 2.88545 D51 2.26712 0.00006 0.00759 0.00063 0.00822 2.27534 D52 -0.85613 0.00006 0.00888 -0.00003 0.00885 -0.84728 D53 0.07623 -0.00004 -0.00911 -0.00118 -0.01030 0.06593 D54 3.10614 -0.00004 -0.00779 -0.00060 -0.00840 3.09775 D55 -2.50633 -0.00003 -0.00742 -0.00103 -0.00846 -2.51478 D56 0.52359 -0.00003 -0.00610 -0.00045 -0.00656 0.51703 D57 1.23643 -0.00005 -0.00985 -0.00128 -0.01114 1.22529 D58 -2.01684 -0.00006 -0.00853 -0.00069 -0.00924 -2.02608 D59 -0.22034 0.00000 -0.00228 0.00012 -0.00216 -0.22250 D60 -2.56103 -0.00002 -0.00141 -0.00048 -0.00189 -2.56292 D61 2.27794 0.00002 0.00096 0.00017 0.00112 2.27906 D62 -0.06276 0.00000 0.00182 -0.00043 0.00139 -0.06136 D63 3.13374 -0.00001 -0.00085 -0.00010 -0.00094 3.13280 D64 -0.19978 -0.00001 -0.00143 -0.00041 -0.00183 -0.20161 D65 -0.02642 -0.00002 -0.00214 0.00057 -0.00157 -0.02799 D66 2.92324 -0.00001 -0.00272 0.00026 -0.00246 2.92079 D67 -2.83955 0.00004 -0.00129 0.00002 -0.00126 -2.84080 D68 0.47971 0.00000 -0.00313 0.00039 -0.00273 0.47698 D69 0.49021 0.00003 -0.00081 0.00037 -0.00041 0.48980 D70 -2.47372 -0.00000 -0.00265 0.00075 -0.00189 -2.47561 D71 -0.25228 -0.00009 -0.00055 -0.00055 -0.00108 -0.25336 D72 2.69968 -0.00006 0.00141 -0.00096 0.00047 2.70015 D73 2.76186 0.00006 0.00553 0.00114 0.00667 2.76853 D74 -0.26463 0.00006 0.00420 0.00053 0.00473 -0.25990 D75 -0.06353 -0.00001 0.00458 -0.00065 0.00393 -0.05959 D76 3.06194 -0.00002 0.00421 -0.00104 0.00317 3.06511 D77 1.26671 -0.00000 0.00430 -0.00022 0.00408 1.27079 D78 -1.89101 -0.00001 0.00393 -0.00061 0.00332 -1.88769 D79 -2.68203 0.00002 0.00340 0.00020 0.00360 -2.67842 D80 0.44344 0.00001 0.00303 -0.00019 0.00284 0.44629 D81 0.00757 0.00002 -0.00021 0.00016 -0.00005 0.00751 D82 3.13928 0.00001 0.00057 -0.00022 0.00034 3.13962 D83 -3.12219 0.00000 0.00056 -0.00012 0.00044 -3.12175 D84 0.00952 0.00000 0.00134 -0.00050 0.00084 0.01036 D85 -2.95542 0.00000 0.00114 -0.00000 0.00113 -2.95428 D86 0.18667 0.00000 0.00140 -0.00026 0.00114 0.18781 D87 0.19647 0.00000 0.00033 0.00039 0.00072 0.19719 D88 -2.94463 0.00000 0.00059 0.00014 0.00073 -2.94391 D89 -3.13235 -0.00000 0.00047 -0.00032 0.00015 -3.13221 D90 0.02156 -0.00000 0.00088 -0.00055 0.00033 0.02189 D91 0.00875 -0.00000 0.00021 -0.00007 0.00014 0.00889 D92 -3.12052 -0.00000 0.00062 -0.00030 0.00032 -3.12020 D93 3.13427 0.00000 -0.00048 0.00035 -0.00012 3.13415 D94 -0.00625 0.00000 -0.00090 0.00059 -0.00030 -0.00655 D95 -0.00684 0.00000 -0.00022 0.00011 -0.00011 -0.00695 D96 3.13582 0.00000 -0.00064 0.00034 -0.00030 3.13553 D97 -0.00470 -0.00000 0.00003 -0.00005 -0.00002 -0.00472 D98 -3.14012 -0.00000 0.00005 -0.00004 0.00001 -3.14011 D99 3.12477 0.00000 -0.00038 0.00018 -0.00020 3.12457 D100 -0.01065 0.00000 -0.00036 0.00019 -0.00017 -0.01082 D101 -0.00136 0.00000 -0.00027 0.00014 -0.00013 -0.00148 D102 -3.13959 -0.00000 -0.00031 0.00012 -0.00019 -3.13978 D103 3.13408 0.00000 -0.00028 0.00012 -0.00016 3.13392 D104 -0.00415 -0.00000 -0.00032 0.00010 -0.00022 -0.00437 D105 0.00324 0.00000 0.00025 -0.00010 0.00015 0.00339 D106 -3.14004 -0.00000 0.00021 -0.00012 0.00010 -3.13994 D107 3.14147 0.00000 0.00029 -0.00008 0.00021 -3.14151 D108 -0.00181 0.00000 0.00025 -0.00010 0.00015 -0.00165 D109 0.00092 -0.00000 -0.00001 -0.00002 -0.00003 0.00089 D110 3.14143 -0.00000 0.00041 -0.00026 0.00015 3.14158 D111 -3.13899 -0.00000 0.00004 -0.00001 0.00003 -3.13896 D112 0.00152 -0.00000 0.00046 -0.00025 0.00021 0.00173 Item Value Threshold Converged? Maximum Force 0.000255 0.000002 NO RMS Force 0.000064 0.000001 NO Maximum Displacement 0.033075 0.000006 NO RMS Displacement 0.005479 0.000004 NO Predicted change in Energy=-5.246020D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.711892 5.248645 7.301867 2 9 0 -1.101520 8.022016 3.915920 3 9 0 3.914379 9.704860 4.003221 4 8 0 3.117728 5.634182 4.847527 5 1 0 3.285372 5.420197 3.907666 6 7 0 5.249851 7.463753 0.929717 7 7 0 4.360065 6.047733 2.437751 8 7 0 4.967755 7.083634 3.064420 9 7 0 2.060098 7.507839 8.467741 10 7 0 -0.523668 9.406524 15.378794 11 6 0 4.553923 6.324833 1.160655 12 6 0 5.487667 7.914750 2.149993 13 6 0 4.957556 7.166182 4.515048 14 6 0 3.557077 6.922797 5.047009 15 6 0 2.445313 8.027623 4.942680 16 6 0 1.083135 7.556550 4.608772 17 6 0 0.136016 8.436105 4.231559 18 6 0 0.378598 9.854839 4.395385 19 6 0 1.667018 10.258527 4.353986 20 6 0 2.681508 9.394200 4.457858 21 6 0 3.108719 7.545018 6.299989 22 6 0 2.327530 6.877416 7.360995 23 6 0 1.054627 5.470907 8.869831 24 6 0 1.338205 6.723521 9.339257 25 6 0 0.939706 7.283376 10.645373 26 6 0 0.404002 6.472545 11.653730 27 6 0 0.023986 7.013750 12.871127 28 6 0 0.181853 8.385651 13.099513 29 6 0 0.722649 9.205186 12.102935 30 6 0 1.097210 8.653104 10.888053 31 6 0 -0.208257 8.950903 14.359966 32 1 0 4.179895 5.681926 0.377212 33 1 0 6.015958 8.818888 2.412950 34 1 0 0.852763 6.502276 4.688154 35 1 0 -0.452126 10.486113 4.706011 36 1 0 3.749818 8.320184 6.707035 37 1 0 0.494746 4.679634 9.346514 38 1 0 0.290165 5.405360 11.498139 39 1 0 -0.388597 6.378824 13.646904 40 1 0 0.845634 10.267359 12.282119 41 1 0 1.516682 9.281554 10.111641 42 1 0 5.344423 8.140070 4.802086 43 1 0 5.605647 6.386643 4.923899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.203029 0.000000 3 F 5.965724 5.291391 0.000000 4 O 2.854610 4.936769 4.232957 0.000000 5 H 3.745113 5.100427 4.331642 0.978383 0.000000 6 N 7.617621 7.040524 4.031436 4.821049 4.111384 7 N 5.595622 5.992635 4.002987 2.742525 1.925984 8 N 5.650114 6.200138 2.976873 2.950082 2.511673 9 N 2.566022 5.565903 5.310103 4.211309 5.162735 10 N 9.355343 11.560634 12.214291 11.764264 12.727387 11 C 6.851993 6.515823 4.462486 4.016551 3.158110 12 C 6.921445 6.822564 3.018970 4.253738 3.763284 13 C 4.688032 6.148480 2.791965 2.417134 2.492705 14 C 3.360339 4.918350 2.992829 1.375991 1.905186 15 C 3.718386 3.692464 2.419475 2.487922 2.928417 16 C 3.602016 2.338679 3.605256 2.809283 3.147285 17 C 4.697880 1.342607 3.992230 4.137728 4.372534 18 C 5.607346 2.404137 3.560622 5.051852 5.324777 19 C 5.812997 3.585900 2.340986 4.871623 5.121300 20 C 5.119977 4.060527 1.350250 3.805241 4.057100 21 C 2.868486 4.861833 3.254098 2.400213 3.204572 22 C 1.742241 4.993699 4.667673 2.913343 3.868648 23 C 1.714616 5.974810 7.056091 4.523491 5.440761 24 C 2.542805 6.086947 6.633123 4.952676 5.915428 25 C 3.989415 7.070907 7.670101 6.409262 7.373621 26 C 4.706083 8.033751 9.016700 7.375063 8.331341 27 C 6.081223 9.081800 10.050720 8.709340 9.670558 28 C 6.767165 9.279960 9.920413 9.180698 10.144743 29 C 6.299450 8.470814 8.720217 8.433826 9.383823 30 C 4.982861 7.337800 7.512891 7.048712 7.997847 31 C 8.198198 10.523252 11.172588 10.608926 11.572464 32 H 7.364076 6.774350 5.422401 4.595018 3.651407 33 H 7.427862 7.317952 2.780386 4.946641 4.608837 34 H 3.023440 2.593294 4.483210 2.430854 2.774463 35 H 6.233178 2.667907 4.491173 6.025373 6.345846 36 H 3.733807 5.604882 3.042206 3.327448 4.057352 37 H 2.446590 6.573503 8.093057 5.294534 6.157687 38 H 4.433347 8.140867 9.369868 7.230361 8.160072 39 H 6.778559 9.894463 11.071528 9.501466 10.453219 40 H 7.123258 8.878415 8.847245 9.049967 9.978916 41 H 4.919074 6.843126 6.575784 6.601331 7.518488 42 H 5.273000 6.507642 2.265343 3.352568 3.526668 43 H 4.702245 6.976859 3.836483 2.600341 2.711167 6 7 8 9 10 6 N 0.000000 7 N 2.251888 0.000000 8 N 2.186555 1.354656 0.000000 9 N 8.185247 6.616837 6.150634 0.000000 10 N 15.680679 14.233865 13.681935 7.618629 0.000000 11 C 1.354543 1.321113 2.090779 7.811029 15.408901 12 C 1.322508 2.200010 1.340611 7.199148 14.606940 13 C 3.609513 2.433739 1.453011 4.912817 12.372709 14 C 4.484440 2.866836 2.438553 3.779501 11.382757 15 C 4.928210 3.723023 3.283548 3.583939 10.937490 16 C 5.559279 4.210478 4.207012 3.981014 11.045252 17 C 6.164328 5.173456 5.151417 4.744366 11.208824 18 C 6.438730 5.846234 5.523713 4.991987 11.029522 19 C 5.689734 5.353059 4.757919 4.964249 11.272595 20 C 4.771875 4.254083 3.536568 4.474781 11.381570 21 C 5.781944 4.327194 3.760027 2.408347 9.954101 22 C 7.088377 5.390538 5.047165 1.301475 8.877546 23 C 9.198736 7.254674 7.184445 2.306889 7.768314 24 C 9.304261 7.564331 7.257885 1.376889 6.865937 25 C 10.630327 8.977233 8.586963 2.459216 5.390222 26 C 11.809707 10.038185 9.745641 3.736979 4.831657 27 C 13.042601 11.339757 10.982588 4.876442 3.509086 28 C 13.215083 11.687449 11.193891 5.074611 2.595200 29 C 12.180679 10.798892 10.208656 4.228995 3.510711 30 C 10.854834 9.425591 8.868686 2.845470 4.833388 31 C 14.573062 13.093401 12.564520 6.476587 1.159778 32 H 2.150576 2.100499 3.131549 8.560616 16.156843 33 H 2.150183 3.228296 2.129377 7.350386 14.533587 34 H 5.863844 4.191907 4.461799 4.093176 11.163289 35 H 7.477139 6.928304 6.606573 5.415902 10.727485 36 H 6.030006 4.874753 4.034981 2.571992 9.728423 37 H 10.060061 8.033890 8.077855 3.349823 7.731045 38 H 11.854409 9.953259 9.788977 4.091014 5.633038 39 H 13.953352 12.178035 11.881761 5.839051 3.490652 40 H 12.495373 11.272446 10.587444 4.862032 3.493626 41 H 10.077136 8.799489 8.148870 2.478664 5.649915 42 H 3.932123 3.307100 2.068192 4.962210 12.161626 43 H 4.152137 2.801297 2.085752 5.136810 12.489717 11 12 13 14 15 11 C 0.000000 12 C 2.092487 0.000000 13 C 3.481773 2.536702 0.000000 14 C 4.056477 3.619923 1.517749 0.000000 15 C 4.652896 4.131314 2.690040 1.570841 0.000000 16 C 5.045097 5.057054 3.895165 2.591154 1.479505 17 C 5.779777 5.765838 4.994028 3.828670 2.450592 18 C 6.352775 5.908325 5.311313 4.373123 2.812394 19 C 5.831427 4.994821 4.518427 3.896113 2.435002 20 C 4.878370 3.922950 3.185550 2.687294 1.469139 21 C 5.476333 4.797766 2.597640 1.469062 1.585971 22 C 6.611081 6.181995 3.885851 2.620759 2.680503 23 C 8.509151 8.413110 6.088591 4.794185 4.888079 24 C 8.797120 8.385855 6.047201 4.835958 4.717654 25 C 10.195158 9.656814 7.330603 6.190503 5.944869 26 C 11.284870 10.874034 8.495691 7.334397 7.184943 27 C 12.574979 12.066744 9.705020 8.585327 8.351709 28 C 12.880151 12.176428 9.898863 8.852960 8.472624 29 C 11.946070 11.109981 8.925694 7.939104 7.458115 30 C 10.582626 9.806883 7.597921 6.569833 6.128301 31 C 14.275728 13.512978 11.260251 10.248030 9.827469 32 H 1.080282 3.136642 4.464243 4.871823 5.417985 33 H 3.150571 1.079677 2.875842 4.071796 4.446925 34 H 5.115987 5.469888 4.161739 2.760241 2.219839 35 H 7.412579 6.958899 6.350045 5.374682 3.807275 36 H 5.948978 4.893988 2.755931 2.178423 2.213656 37 H 9.283959 9.337299 7.031548 5.735452 5.865791 38 H 11.220011 10.986305 8.581876 7.388668 7.382071 39 H 13.428993 13.002635 10.610942 9.477471 9.301243 40 H 12.368584 11.390487 9.319474 8.419313 7.838543 41 H 9.903898 9.001373 6.901903 5.947894 5.399339 42 H 4.144876 2.665499 1.086515 2.176315 2.904694 43 H 3.907934 3.169161 1.093097 2.121146 3.561022 16 17 18 19 20 16 C 0.000000 17 C 1.346455 0.000000 18 C 2.413304 1.448616 0.000000 19 C 2.776061 2.383312 1.350815 0.000000 20 C 2.440190 2.729228 2.349358 1.336803 0.000000 21 C 2.638814 3.729531 4.051710 3.637109 2.644888 22 C 3.095880 4.126211 4.632302 4.572777 3.858459 23 C 4.744190 5.581201 6.300519 6.609779 6.124089 24 C 4.810040 5.519672 5.930250 6.120237 5.724075 25 C 6.044481 6.565951 6.781564 6.997289 6.765707 26 C 7.160148 7.682188 8.007754 8.319563 8.093434 27 C 8.347631 8.756585 8.946270 9.261199 9.138493 28 C 8.578601 8.868216 8.829443 9.066290 9.052273 29 C 7.681825 7.930585 7.742529 7.877028 7.894305 30 C 6.374323 6.729034 6.641935 6.752487 6.663830 31 C 9.934672 10.147323 10.022693 10.263828 10.324679 32 H 5.568683 6.228519 6.928836 6.563121 5.716451 33 H 5.545077 6.166650 6.064905 4.975286 3.953630 34 H 1.082066 2.112321 3.398562 3.857992 3.429368 35 H 3.308901 2.184845 1.088623 2.160205 3.327690 36 H 3.478080 4.381892 4.366236 3.692163 2.711751 37 H 5.573962 6.356299 7.163094 7.577837 7.134986 38 H 7.260840 7.874793 8.381814 8.745735 8.437708 39 H 9.232598 9.651754 9.912713 10.277936 10.146754 40 H 8.141569 8.286650 7.911313 7.970573 8.084052 41 H 5.783180 6.098884 5.856576 5.841889 5.773627 42 H 4.305396 5.247917 5.269274 4.267547 2.963520 43 H 4.681998 5.881878 6.295216 5.552395 4.220566 21 22 23 24 25 21 C 0.000000 22 C 1.477051 0.000000 23 C 3.889127 2.423868 0.000000 24 C 3.612024 2.217198 1.367413 0.000000 25 C 4.863685 3.588593 2.539842 1.475866 0.000000 26 C 6.093293 4.721383 3.029305 2.508488 1.400431 27 C 7.278576 5.973814 4.410551 3.779618 2.421822 28 C 7.450284 6.309460 5.210343 4.270756 2.795023 29 C 6.490275 5.520883 4.950557 3.765035 2.421767 30 C 5.130726 4.136048 3.768476 2.485989 1.399949 31 C 8.828480 7.727558 6.621694 5.706163 4.230445 32 H 6.300621 7.323502 9.051873 9.459300 10.885706 33 H 5.018353 6.469696 8.804265 8.616592 9.792800 34 H 2.962206 3.075671 4.311716 4.681598 6.008838 35 H 4.885737 5.272392 6.690290 6.231320 6.889901 36 H 1.085162 2.128883 4.478852 3.910728 4.947950 37 H 4.931997 3.483050 1.080189 2.211097 2.943551 38 H 6.288334 4.840844 2.738011 2.738012 2.162419 39 H 8.219999 6.865756 5.072243 4.653654 3.404672 40 H 6.951156 6.156719 5.890105 4.632694 3.404694 41 H 4.480941 3.742113 4.034429 2.678052 2.147204 42 H 2.756116 4.152583 6.486395 6.216294 7.367459 43 H 3.077354 4.114165 6.092679 6.149791 7.437097 26 27 28 29 30 26 C 0.000000 27 C 1.385414 0.000000 28 C 2.408238 1.399712 0.000000 29 C 2.787588 2.425003 1.399023 0.000000 30 C 2.412807 2.787809 2.408312 1.386012 0.000000 31 C 3.720327 2.454209 1.435422 2.454676 3.721170 32 H 11.918150 13.234170 13.607035 12.722362 11.349388 33 H 11.063064 12.187523 12.183067 11.048265 9.800456 34 H 6.980080 8.240724 8.645703 7.893138 6.566930 35 H 8.069230 8.885556 8.675526 7.598378 6.631591 36 H 6.251243 7.320152 7.321095 6.250018 4.962668 37 H 2.923356 4.253541 5.283698 5.303811 4.304390 38 H 1.084459 2.131400 3.385006 3.871886 3.401672 39 H 2.147031 1.084060 2.156943 3.406909 3.871852 40 H 3.871760 3.407052 2.156285 1.084179 2.147680 41 H 3.392141 3.871155 3.392903 2.145127 1.083384 42 H 8.610076 9.730625 9.775466 8.706185 7.439154 43 H 8.506181 9.731734 10.012704 9.128331 7.812425 31 32 33 34 35 31 C 0.000000 32 H 15.015308 0.000000 33 H 13.471803 4.166039 0.000000 34 H 10.033219 5.506995 6.099330 0.000000 35 H 9.778302 7.954516 7.062145 4.192137 0.000000 36 H 8.638953 6.871101 4.880908 3.971599 5.133389 37 H 6.623643 9.748502 9.782205 5.015030 7.493066 38 H 4.583596 11.784800 11.268432 6.920668 8.514579 39 H 2.675176 14.051389 13.159559 9.045188 9.839382 40 H 2.676040 13.185989 11.235249 8.476096 7.689567 41 H 4.597065 10.714902 8.929020 6.130203 5.877755 42 H 11.083445 5.194045 2.572883 4.782296 6.254049 43 H 11.376127 4.816820 3.519806 4.760132 7.317769 36 37 38 39 40 36 H 0.000000 37 H 5.551211 0.000000 38 H 6.589391 2.279917 0.000000 39 H 8.310063 4.707536 2.454698 0.000000 40 H 6.580831 6.321674 4.956027 4.301938 0.000000 41 H 4.183596 4.775714 4.295533 4.955201 2.476508 42 H 2.490790 7.493051 8.823905 10.686455 8.984172 43 H 3.219046 6.970992 8.511046 10.584038 9.584419 41 42 43 41 H 0.000000 42 H 6.644243 0.000000 43 H 7.211991 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): 0.3255215 0.0643320 0.0619415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.5955319764 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.5613912159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.003741 0.000066 -0.000169 Rot= 1.000000 -0.000012 0.000057 -0.000053 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1808 1315. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3236 3113. Error on total polarization charges = 0.00912 SCF Done: E(RwB97XD) = -1754.31272516 A.U. after 11 cycles NFock= 11 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 -0.000052234 -0.000107486 0.000091913 2 9 -0.000094752 -0.000090038 -0.000034140 3 9 -0.000069809 -0.000043401 0.000096152 4 8 -0.000086779 -0.000149868 -0.000470771 5 1 -0.000015771 0.000030115 0.000396593 6 7 0.000094758 0.000110519 -0.000356730 7 7 0.000081683 0.000013273 0.000006752 8 7 0.000087804 0.000069538 -0.000271145 9 7 0.000043368 0.000140573 0.000082653 10 7 -0.000058175 0.000113921 0.000175434 11 6 -0.000139984 -0.000205196 0.000131212 12 6 -0.000120347 0.000091227 0.000340525 13 6 0.000043970 0.000044444 0.000035701 14 6 0.000288622 0.000129219 0.000064033 15 6 -0.000181646 -0.000083496 0.000283668 16 6 0.000094802 0.000184162 0.000018543 17 6 0.000073239 -0.000023381 -0.000077412 18 6 -0.000188680 0.000108934 0.000129001 19 6 0.000149634 -0.000049304 -0.000202013 20 6 0.000037957 0.000010371 -0.000029019 21 6 -0.000037416 0.000023232 -0.000191033 22 6 0.000033966 0.000022587 -0.000073063 23 6 -0.000060333 -0.000038831 -0.000013377 24 6 0.000017981 -0.000090222 0.000008053 25 6 -0.000006402 0.000053918 -0.000027111 26 6 -0.000001719 -0.000191222 -0.000036778 27 6 -0.000102622 -0.000057401 0.000230157 28 6 0.000015098 -0.000032215 -0.000079820 29 6 0.000021880 0.000277235 0.000060864 30 6 0.000017631 -0.000021173 -0.000024390 31 6 0.000080546 -0.000182813 -0.000241552 32 1 0.000005440 0.000014372 0.000051645 33 1 0.000010018 -0.000087793 0.000052470 34 1 0.000011262 0.000021737 0.000014477 35 1 0.000051162 -0.000041831 0.000022442 36 1 -0.000014787 -0.000037050 -0.000071316 37 1 0.000045258 0.000034525 -0.000058342 38 1 -0.000008614 0.000099225 0.000040838 39 1 0.000031753 0.000002754 -0.000082407 40 1 0.000005913 -0.000065348 -0.000049098 41 1 -0.000034585 0.000010603 0.000057473 42 1 0.000036498 -0.000086932 0.000014363 43 1 -0.000105591 0.000078516 -0.000015448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470771 RMS 0.000120224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390235 RMS 0.000062132 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= -5.36D-06 DEPred=-5.25D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 5.0454D-01 1.0746D-01 Trust test= 1.02D+00 RLast= 3.58D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00258 0.00783 0.01031 0.01090 0.01121 Eigenvalues --- 0.01448 0.01532 0.01597 0.01619 0.01664 Eigenvalues --- 0.01788 0.01822 0.01845 0.01979 0.02080 Eigenvalues --- 0.02101 0.02105 0.02143 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02214 0.02217 Eigenvalues --- 0.02263 0.02381 0.02410 0.02451 0.02474 Eigenvalues --- 0.02524 0.02581 0.02653 0.02756 0.02870 Eigenvalues --- 0.03981 0.04627 0.05123 0.05677 0.06322 Eigenvalues --- 0.06580 0.09165 0.09239 0.10997 0.12421 Eigenvalues --- 0.12916 0.15794 0.15884 0.15993 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16014 0.16248 Eigenvalues --- 0.16586 0.17696 0.17936 0.20499 0.20909 Eigenvalues --- 0.22039 0.22940 0.23014 0.23154 0.23325 Eigenvalues --- 0.23855 0.24203 0.24334 0.24619 0.24666 Eigenvalues --- 0.24886 0.25000 0.25041 0.25587 0.25855 Eigenvalues --- 0.28570 0.30141 0.30412 0.30930 0.31447 Eigenvalues --- 0.32808 0.33436 0.34050 0.34519 0.34971 Eigenvalues --- 0.35030 0.35138 0.35212 0.35311 0.35387 Eigenvalues --- 0.35416 0.35434 0.35552 0.35666 0.35740 Eigenvalues --- 0.35916 0.35955 0.36608 0.37554 0.40196 Eigenvalues --- 0.41926 0.42546 0.43340 0.45843 0.46366 Eigenvalues --- 0.46749 0.47927 0.48470 0.48515 0.49257 Eigenvalues --- 0.50192 0.51058 0.52082 0.52953 0.54239 Eigenvalues --- 0.55145 0.56702 0.57677 0.59692 0.61960 Eigenvalues --- 0.62410 0.67713 1.29383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.60908021D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25045 0.23398 -0.34426 -0.13962 -0.15238 RFO-DIIS coefs: 0.10690 0.01829 0.04517 -0.01853 Iteration 1 RMS(Cart)= 0.00254852 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00010 0.00011 0.00017 0.00028 3.29264 R2 3.24015 -0.00008 0.00020 -0.00028 -0.00008 3.24007 R3 2.53716 0.00012 -0.00085 0.00056 -0.00028 2.53688 R4 2.55160 -0.00011 0.00106 -0.00061 0.00045 2.55205 R5 1.84888 -0.00039 0.00043 -0.00066 -0.00023 1.84864 R6 2.60025 0.00016 -0.00006 0.00021 0.00015 2.60040 R7 2.55972 0.00023 -0.00019 0.00038 0.00019 2.55990 R8 2.49918 0.00027 -0.00061 0.00059 -0.00002 2.49916 R9 2.55993 -0.00007 0.00066 -0.00049 0.00017 2.56010 R10 2.49654 -0.00009 -0.00004 -0.00007 -0.00011 2.49643 R11 2.53339 -0.00018 0.00054 -0.00048 0.00006 2.53345 R12 2.74579 0.00005 -0.00030 0.00020 -0.00010 2.74569 R13 2.45943 0.00014 -0.00033 0.00031 -0.00002 2.45941 R14 2.60194 0.00010 0.00026 -0.00005 0.00020 2.60215 R15 2.19166 0.00021 -0.00008 0.00015 0.00007 2.19173 R16 2.04144 -0.00005 0.00006 -0.00011 -0.00005 2.04139 R17 2.04029 -0.00006 0.00005 -0.00012 -0.00007 2.04022 R18 2.86813 -0.00000 0.00040 -0.00018 0.00022 2.86835 R19 2.05322 -0.00006 -0.00002 -0.00013 -0.00015 2.05307 R20 2.06565 -0.00012 -0.00001 -0.00019 -0.00020 2.06545 R21 2.96846 0.00005 -0.00014 0.00075 0.00061 2.96907 R22 2.77613 -0.00005 -0.00019 -0.00007 -0.00026 2.77587 R23 2.79586 -0.00013 -0.00033 -0.00024 -0.00056 2.79529 R24 2.77627 -0.00005 0.00011 -0.00019 -0.00008 2.77619 R25 2.99705 -0.00009 0.00014 -0.00034 -0.00020 2.99685 R26 2.54443 -0.00001 0.00040 -0.00020 0.00020 2.54463 R27 2.04481 -0.00002 0.00003 -0.00005 -0.00002 2.04478 R28 2.73749 0.00006 -0.00028 0.00005 -0.00023 2.73726 R29 2.55267 0.00013 0.00001 0.00030 0.00031 2.55298 R30 2.05720 -0.00006 0.00019 -0.00018 0.00001 2.05721 R31 2.52619 -0.00002 -0.00039 0.00030 -0.00009 2.52610 R32 2.79122 0.00006 0.00006 0.00008 0.00013 2.79136 R33 2.05066 -0.00006 0.00003 -0.00011 -0.00008 2.05058 R34 2.58404 0.00001 -0.00007 0.00006 -0.00001 2.58403 R35 2.04126 -0.00007 0.00010 -0.00019 -0.00009 2.04117 R36 2.78898 0.00004 -0.00015 0.00015 0.00001 2.78899 R37 2.64643 0.00010 -0.00004 0.00014 0.00009 2.64653 R38 2.64552 0.00006 0.00037 -0.00015 0.00021 2.64573 R39 2.61805 0.00004 -0.00031 0.00025 -0.00006 2.61799 R40 2.04933 -0.00010 0.00011 -0.00024 -0.00013 2.04921 R41 2.64507 0.00004 0.00022 -0.00010 0.00012 2.64520 R42 2.04858 -0.00007 0.00011 -0.00019 -0.00007 2.04850 R43 2.64377 0.00007 0.00010 0.00002 0.00012 2.64389 R44 2.71256 -0.00009 -0.00016 -0.00004 -0.00020 2.71236 R45 2.61918 0.00000 -0.00037 0.00023 -0.00014 2.61904 R46 2.04880 -0.00007 0.00017 -0.00022 -0.00005 2.04875 R47 2.04730 -0.00005 -0.00004 -0.00005 -0.00009 2.04721 A1 1.55403 0.00003 0.00030 -0.00022 0.00008 1.55410 A2 1.86437 0.00006 -0.00029 0.00059 0.00030 1.86468 A3 1.79446 -0.00015 0.00108 -0.00088 0.00020 1.79466 A4 1.79361 0.00003 0.00049 -0.00031 0.00017 1.79378 A5 1.90976 0.00010 -0.00038 0.00033 -0.00006 1.90970 A6 2.09687 -0.00011 -0.00029 -0.00009 -0.00038 2.09649 A7 2.27638 0.00001 0.00069 -0.00024 0.00045 2.27683 A8 1.94988 -0.00007 0.00021 -0.00026 -0.00005 1.94983 A9 2.00045 0.00001 -0.00079 0.00057 -0.00023 2.00023 A10 2.15872 0.00002 0.00043 -0.00021 0.00022 2.15894 A11 2.12401 -0.00003 0.00036 -0.00036 0.00001 2.12402 A12 1.92647 0.00000 -0.00039 0.00030 -0.00009 1.92637 A13 2.21215 0.00007 0.00023 0.00010 0.00033 2.21248 A14 2.14456 -0.00007 0.00016 -0.00040 -0.00024 2.14432 A15 1.92547 -0.00007 -0.00036 -0.00000 -0.00036 1.92511 A16 1.88828 0.00004 0.00025 0.00015 0.00040 1.88867 A17 1.90576 0.00003 0.00013 -0.00004 0.00009 1.90585 A18 1.96026 0.00004 0.00030 0.00009 0.00038 1.96064 A19 1.87720 -0.00001 -0.00064 0.00009 -0.00055 1.87665 A20 1.90636 -0.00002 0.00033 -0.00029 0.00003 1.90640 A21 1.97577 0.00000 -0.00069 0.00032 -0.00037 1.97539 A22 2.00762 -0.00004 -0.00035 -0.00003 -0.00038 2.00724 A23 2.00739 -0.00002 0.00027 -0.00003 0.00024 2.00763 A24 2.11414 0.00004 0.00070 -0.00026 0.00044 2.11458 A25 2.10905 0.00004 0.00040 -0.00001 0.00039 2.10945 A26 2.02937 0.00008 -0.00073 0.00021 -0.00052 2.02885 A27 2.16804 -0.00006 -0.00056 -0.00018 -0.00074 2.16730 A28 1.94950 -0.00004 0.00060 -0.00029 0.00031 1.94981 A29 2.07303 0.00004 -0.00000 0.00036 0.00035 2.07338 A30 2.09235 0.00002 0.00040 0.00018 0.00057 2.09292 A31 2.09771 0.00011 0.00017 0.00021 0.00039 2.09810 A32 2.08252 -0.00007 0.00005 -0.00016 -0.00011 2.08241 A33 2.10279 -0.00005 -0.00023 -0.00003 -0.00027 2.10252 A34 2.10919 -0.00005 0.00052 -0.00046 0.00005 2.10924 A35 2.07487 0.00009 0.00007 0.00020 0.00027 2.07514 A36 2.08322 -0.00004 -0.00058 0.00016 -0.00042 2.08280 A37 2.03637 -0.00008 0.00057 -0.00023 0.00034 2.03671 A38 2.06281 0.00005 -0.00041 0.00022 -0.00018 2.06263 A39 2.16917 0.00004 -0.00002 -0.00006 -0.00008 2.16909 A40 2.12731 0.00001 -0.00015 -0.00028 -0.00043 2.12689 A41 2.06227 -0.00007 -0.00047 -0.00005 -0.00051 2.06175 A42 2.11531 0.00003 0.00013 -0.00028 -0.00015 2.11516 A43 2.10025 0.00004 0.00035 0.00037 0.00071 2.10096 A44 2.19278 0.00003 -0.00028 0.00017 -0.00012 2.19266 A45 2.02882 -0.00008 0.00006 -0.00028 -0.00023 2.02859 A46 2.13066 -0.00003 -0.00020 0.00008 -0.00012 2.13054 A47 1.92919 -0.00002 0.00038 -0.00044 -0.00005 1.92915 A48 1.94537 0.00004 0.00010 0.00009 0.00020 1.94557 A49 1.99226 -0.00002 -0.00028 0.00021 -0.00008 1.99218 A50 2.19574 -0.00003 -0.00015 -0.00003 -0.00019 2.19555 A51 2.09508 0.00005 0.00043 -0.00017 0.00027 2.09534 A52 1.93177 0.00003 -0.00036 0.00031 -0.00005 1.93171 A53 2.10282 -0.00005 0.00082 -0.00062 0.00020 2.10302 A54 2.24853 0.00002 -0.00046 0.00031 -0.00015 2.24838 A55 1.99681 0.00003 0.00013 -0.00004 0.00010 1.99691 A56 2.07789 0.00002 0.00003 0.00003 0.00006 2.07795 A57 2.20844 -0.00006 -0.00016 0.00000 -0.00016 2.20829 A58 2.11867 -0.00005 -0.00013 -0.00000 -0.00014 2.11853 A59 2.08769 0.00003 -0.00000 0.00005 0.00005 2.08774 A60 2.07683 0.00002 0.00014 -0.00005 0.00009 2.07691 A61 2.10768 -0.00002 -0.00005 0.00001 -0.00005 2.10763 A62 2.10205 0.00004 -0.00010 0.00018 0.00008 2.10212 A63 2.07339 -0.00002 0.00015 -0.00018 -0.00003 2.07336 A64 2.08900 -0.00006 0.00007 -0.00018 -0.00011 2.08889 A65 2.09952 -0.00002 0.00009 -0.00014 -0.00005 2.09947 A66 2.09464 0.00008 -0.00016 0.00032 0.00016 2.09480 A67 2.09615 0.00012 -0.00013 0.00035 0.00021 2.09636 A68 2.09277 -0.00007 -0.00001 -0.00012 -0.00013 2.09263 A69 2.09426 -0.00005 0.00014 -0.00022 -0.00008 2.09419 A70 2.08922 -0.00009 0.00020 -0.00035 -0.00014 2.08908 A71 2.09442 0.00009 -0.00026 0.00039 0.00013 2.09455 A72 2.09954 0.00001 0.00006 -0.00004 0.00001 2.09955 A73 2.10745 0.00003 -0.00022 0.00022 -0.00000 2.10745 A74 2.07932 0.00003 -0.00007 0.00013 0.00006 2.07938 A75 2.09641 -0.00006 0.00030 -0.00036 -0.00006 2.09635 A76 3.14058 0.00007 0.00008 0.00033 0.00041 3.14098 A77 3.14173 -0.00001 -0.00002 -0.00055 -0.00057 3.14116 D1 0.00669 0.00002 0.00008 0.00010 0.00017 0.00686 D2 3.13227 0.00001 -0.00046 0.00046 -0.00000 3.13226 D3 -0.00770 -0.00002 -0.00012 -0.00010 -0.00022 -0.00792 D4 3.12275 -0.00001 -0.00014 -0.00007 -0.00021 3.12253 D5 -0.86040 0.00005 0.00036 0.00136 0.00172 -0.85868 D6 1.67344 0.00007 0.00012 0.00132 0.00144 1.67489 D7 2.89838 0.00000 0.00024 0.00096 0.00120 2.89958 D8 -0.00755 -0.00001 -0.00007 -0.00035 -0.00042 -0.00797 D9 3.13446 -0.00000 0.00019 -0.00016 0.00002 3.13449 D10 0.00640 0.00001 -0.00011 0.00020 0.00009 0.00650 D11 -3.13039 -0.00003 0.00073 -0.00089 -0.00015 -3.13055 D12 -0.00112 -0.00000 -0.00027 -0.00019 -0.00046 -0.00158 D13 3.12230 -0.00001 0.00086 -0.00084 0.00002 3.12231 D14 0.00548 0.00001 0.00021 0.00034 0.00055 0.00603 D15 -3.13653 0.00000 -0.00004 0.00016 0.00012 -3.13641 D16 -0.00354 -0.00000 0.00025 -0.00001 0.00024 -0.00330 D17 3.13348 0.00003 -0.00055 0.00103 0.00048 3.13395 D18 -3.12448 0.00000 -0.00102 0.00073 -0.00029 -3.12477 D19 0.01254 0.00004 -0.00182 0.00176 -0.00006 0.01248 D20 -0.82748 -0.00000 -0.00329 0.00040 -0.00290 -0.83037 D21 -2.97810 -0.00003 -0.00359 0.00019 -0.00340 -2.98150 D22 1.23203 -0.00004 -0.00420 0.00048 -0.00372 1.22830 D23 2.29159 -0.00001 -0.00191 -0.00040 -0.00231 2.28928 D24 0.14097 -0.00003 -0.00221 -0.00061 -0.00282 0.13815 D25 -1.93209 -0.00004 -0.00282 -0.00032 -0.00314 -1.93523 D26 -0.00368 -0.00001 -0.00001 -0.00006 -0.00007 -0.00375 D27 -3.13026 -0.00001 0.00049 -0.00040 0.00009 -3.13017 D28 -0.00252 -0.00000 -0.00008 -0.00002 -0.00011 -0.00263 D29 -3.13540 0.00001 -0.00055 0.00049 -0.00006 -3.13546 D30 1.17472 -0.00002 0.00135 -0.00039 0.00096 1.17568 D31 -1.31779 -0.00001 0.00205 -0.00046 0.00160 -1.31619 D32 -2.62397 0.00001 0.00140 0.00004 0.00143 -2.62254 D33 -3.00035 -0.00000 0.00162 -0.00015 0.00147 -2.99888 D34 0.79032 0.00001 0.00232 -0.00021 0.00211 0.79244 D35 -0.51585 0.00003 0.00166 0.00028 0.00195 -0.51391 D36 -0.90226 -0.00002 0.00178 -0.00040 0.00139 -0.90087 D37 2.88841 -0.00000 0.00248 -0.00046 0.00203 2.89044 D38 1.58223 0.00001 0.00183 0.00003 0.00186 1.58409 D39 -0.02857 -0.00002 0.00011 -0.00042 -0.00030 -0.02887 D40 -2.58638 0.00004 0.00128 0.00016 0.00144 -2.58494 D41 2.45300 -0.00002 -0.00071 -0.00024 -0.00094 2.45206 D42 -0.10481 0.00004 0.00046 0.00034 0.00080 -0.10401 D43 0.07553 0.00003 0.00028 0.00040 0.00068 0.07621 D44 2.67254 0.00002 0.00006 0.00036 0.00042 2.67296 D45 -2.39792 -0.00001 0.00057 -0.00016 0.00041 -2.39751 D46 0.19909 -0.00002 0.00035 -0.00020 0.00015 0.19924 D47 -2.90401 0.00005 0.00349 0.00062 0.00411 -2.89990 D48 0.25655 0.00004 0.00404 -0.00006 0.00398 0.26054 D49 -0.27511 -0.00001 0.00215 0.00012 0.00228 -0.27284 D50 2.88545 -0.00002 0.00270 -0.00056 0.00214 2.88759 D51 2.27534 0.00002 0.00385 0.00056 0.00440 2.27974 D52 -0.84728 0.00001 0.00439 -0.00013 0.00427 -0.84301 D53 0.06593 -0.00003 -0.00482 -0.00069 -0.00551 0.06043 D54 3.09775 -0.00002 -0.00466 -0.00033 -0.00500 3.09275 D55 -2.51478 -0.00001 -0.00333 -0.00028 -0.00361 -2.51839 D56 0.51703 -0.00001 -0.00318 0.00008 -0.00310 0.51393 D57 1.22529 -0.00005 -0.00490 -0.00078 -0.00568 1.21961 D58 -2.02608 -0.00005 -0.00474 -0.00042 -0.00517 -2.03125 D59 -0.22250 0.00001 -0.00065 -0.00032 -0.00097 -0.22347 D60 -2.56292 0.00000 -0.00108 -0.00003 -0.00110 -2.56402 D61 2.27906 0.00002 0.00124 -0.00000 0.00124 2.28029 D62 -0.06136 0.00002 0.00081 0.00029 0.00111 -0.06026 D63 3.13280 -0.00001 -0.00095 0.00035 -0.00059 3.13221 D64 -0.20161 -0.00001 -0.00091 -0.00024 -0.00114 -0.20276 D65 -0.02799 0.00000 -0.00150 0.00104 -0.00045 -0.02844 D66 2.92079 0.00000 -0.00146 0.00045 -0.00101 2.91978 D67 -2.84080 0.00001 0.00070 -0.00049 0.00021 -2.84059 D68 0.47698 0.00000 -0.00015 -0.00007 -0.00021 0.47676 D69 0.48980 0.00002 0.00062 0.00015 0.00078 0.49058 D70 -2.47561 0.00002 -0.00023 0.00058 0.00035 -2.47525 D71 -0.25336 -0.00006 -0.00182 0.00002 -0.00180 -0.25516 D72 2.70015 -0.00006 -0.00095 -0.00041 -0.00135 2.69880 D73 2.76853 0.00004 0.00327 0.00025 0.00351 2.77204 D74 -0.25990 0.00005 0.00315 -0.00014 0.00301 -0.25690 D75 -0.05959 -0.00004 0.00110 -0.00058 0.00052 -0.05908 D76 3.06511 -0.00004 0.00053 -0.00019 0.00033 3.06545 D77 1.27079 0.00003 0.00078 0.00007 0.00084 1.27164 D78 -1.88769 0.00002 0.00021 0.00045 0.00066 -1.88703 D79 -2.67842 0.00001 0.00131 -0.00044 0.00087 -2.67755 D80 0.44629 0.00000 0.00074 -0.00006 0.00069 0.44698 D81 0.00751 0.00002 0.00014 0.00010 0.00023 0.00775 D82 3.13962 0.00001 0.00064 -0.00046 0.00018 3.13981 D83 -3.12175 0.00000 0.00016 0.00007 0.00023 -3.12153 D84 0.01036 -0.00001 0.00066 -0.00049 0.00018 0.01054 D85 -2.95428 -0.00000 0.00055 -0.00008 0.00046 -2.95382 D86 0.18781 -0.00000 0.00065 -0.00026 0.00039 0.18820 D87 0.19719 0.00001 0.00002 0.00050 0.00052 0.19770 D88 -2.94391 0.00001 0.00013 0.00032 0.00045 -2.94346 D89 -3.13221 -0.00000 0.00018 -0.00023 -0.00005 -3.13226 D90 0.02189 -0.00001 0.00030 -0.00036 -0.00006 0.02184 D91 0.00889 -0.00000 0.00007 -0.00005 0.00002 0.00891 D92 -3.12020 -0.00000 0.00020 -0.00018 0.00001 -3.12018 D93 3.13415 0.00000 -0.00016 0.00023 0.00007 3.13423 D94 -0.00655 0.00001 -0.00036 0.00044 0.00009 -0.00647 D95 -0.00695 0.00000 -0.00005 0.00006 0.00001 -0.00695 D96 3.13553 0.00001 -0.00025 0.00027 0.00002 3.13555 D97 -0.00472 -0.00000 0.00001 -0.00005 -0.00004 -0.00476 D98 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D99 3.12457 0.00000 -0.00011 0.00008 -0.00003 3.12453 D100 -0.01082 0.00000 -0.00013 0.00014 0.00001 -0.01082 D101 -0.00148 0.00000 -0.00011 0.00015 0.00004 -0.00145 D102 -3.13978 0.00000 -0.00018 0.00022 0.00003 -3.13974 D103 3.13392 0.00000 -0.00009 0.00009 -0.00000 3.13392 D104 -0.00437 0.00000 -0.00017 0.00016 -0.00001 -0.00438 D105 0.00339 -0.00000 0.00013 -0.00014 -0.00001 0.00338 D106 -3.13994 -0.00000 0.00007 -0.00008 -0.00001 -3.13995 D107 -3.14151 -0.00000 0.00020 -0.00021 -0.00001 -3.14152 D108 -0.00165 -0.00000 0.00014 -0.00014 -0.00001 -0.00166 D109 0.00089 0.00000 -0.00005 0.00004 -0.00001 0.00088 D110 3.14158 -0.00000 0.00015 -0.00017 -0.00002 3.14156 D111 -3.13896 -0.00000 0.00002 -0.00003 -0.00001 -3.13897 D112 0.00173 -0.00000 0.00021 -0.00024 -0.00002 0.00171 Item Value Threshold Converged? Maximum Force 0.000390 0.000002 NO RMS Force 0.000062 0.000001 NO Maximum Displacement 0.019205 0.000006 NO RMS Displacement 0.002548 0.000004 NO Predicted change in Energy=-2.165618D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.712688 5.248863 7.302918 2 9 0 -1.099388 8.021134 3.910911 3 9 0 3.917883 9.704292 4.007775 4 8 0 3.116860 5.634565 4.847916 5 1 0 3.285410 5.420072 3.908462 6 7 0 5.245861 7.465729 0.929938 7 7 0 4.359607 6.047678 2.437952 8 7 0 4.966543 7.084101 3.064684 9 7 0 2.060374 7.508301 8.468605 10 7 0 -0.524387 9.405602 15.379579 11 6 0 4.551322 6.325832 1.160820 12 6 0 5.484529 7.916370 2.150168 13 6 0 4.957761 7.165053 4.515360 14 6 0 3.557144 6.922880 5.047838 15 6 0 2.445515 8.028327 4.943789 16 6 0 1.083795 7.557208 4.609400 17 6 0 0.137505 8.435842 4.227618 18 6 0 0.380301 9.854765 4.388378 19 6 0 1.668942 10.258400 4.348000 20 6 0 2.682843 9.394162 4.457569 21 6 0 3.109217 7.545340 6.300695 22 6 0 2.327996 6.877924 7.361891 23 6 0 1.055100 5.471092 8.870704 24 6 0 1.338541 6.723737 9.340119 25 6 0 0.939848 7.283368 10.646278 26 6 0 0.404766 6.472040 11.654635 27 6 0 0.024587 7.012894 12.872102 28 6 0 0.181746 8.384945 13.100471 29 6 0 0.721917 9.205049 12.103933 30 6 0 1.096593 8.653286 10.889026 31 6 0 -0.208488 8.949768 14.360957 32 1 0 4.177137 5.682908 0.377504 33 1 0 6.012195 8.820766 2.413334 34 1 0 0.852676 6.503352 4.691923 35 1 0 -0.450897 10.486966 4.695848 36 1 0 3.750856 8.320155 6.707445 37 1 0 0.495165 4.679945 9.347430 38 1 0 0.291557 5.404861 11.499006 39 1 0 -0.387481 6.377628 13.647820 40 1 0 0.844305 10.267256 12.283168 41 1 0 1.515537 9.282053 10.112652 42 1 0 5.346597 8.137731 4.803537 43 1 0 5.604421 6.383759 4.922840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.205666 0.000000 3 F 5.964201 5.292958 0.000000 4 O 2.854382 4.934615 4.232039 0.000000 5 H 3.745009 5.098233 4.331793 0.978259 0.000000 6 N 7.616605 7.032557 4.030853 4.820411 4.110923 7 N 5.595728 5.988719 4.003784 2.742811 1.926185 8 N 5.649627 6.195937 2.975653 2.949982 2.511406 9 N 2.566081 5.569530 5.307704 4.211465 5.162976 10 N 9.354969 11.566232 12.212326 11.764154 12.727354 11 C 6.851501 6.509037 4.463226 4.016243 3.157922 12 C 6.920492 6.816095 3.016911 4.253274 3.762875 13 C 4.687511 6.147136 2.790470 2.417003 2.491995 14 C 3.360020 4.917525 2.991340 1.376072 1.905373 15 C 3.718593 3.692320 2.419266 2.487969 2.929218 16 C 3.602638 2.338675 3.606102 2.808345 3.147344 17 C 4.700586 1.342457 3.993563 4.136240 4.371046 18 C 5.611072 2.404091 3.561178 5.050745 5.323203 19 C 5.816263 3.586092 2.341051 4.870958 5.120115 20 C 5.120616 4.060703 1.350488 3.804644 4.056846 21 C 2.868545 4.863106 3.251537 2.400351 3.204776 22 C 1.742389 4.996313 4.665425 2.913472 3.868869 23 C 1.714574 5.978635 7.054331 4.523317 5.440655 24 C 2.542721 6.091225 6.631033 4.952636 5.915466 25 C 3.989304 7.075870 7.668069 6.409284 7.373716 26 C 4.705770 8.039119 9.014649 7.374838 8.331143 27 C 6.080897 9.087508 10.048764 8.709161 9.670413 28 C 6.766862 9.285562 9.918493 9.180639 10.144763 29 C 6.299427 8.476108 8.718441 8.434091 9.384204 30 C 4.982955 7.342754 7.511052 7.049054 7.998304 31 C 8.197776 10.528985 11.170703 10.608791 11.572412 32 H 7.363644 6.767125 5.423801 4.594683 3.651291 33 H 7.426458 7.311413 2.776510 4.945911 4.608197 34 H 3.021697 2.593105 4.484369 2.430155 2.775879 35 H 6.238240 2.667770 4.491354 6.024767 6.344556 36 H 3.733839 5.606682 3.038412 3.327490 4.057268 37 H 2.446643 6.577376 8.091413 5.294356 6.157567 38 H 4.432957 8.146090 9.367704 7.229944 8.159641 39 H 6.778097 9.900268 11.069476 9.501097 10.452853 40 H 7.123289 8.883563 8.845673 9.050375 9.979473 41 H 4.919360 6.847579 6.574122 6.601958 7.519264 42 H 5.272357 6.508540 2.264635 3.352542 3.526375 43 H 4.700887 6.974671 3.835061 2.599012 2.708406 6 7 8 9 10 6 N 0.000000 7 N 2.251759 0.000000 8 N 2.186504 1.354746 0.000000 9 N 8.184170 6.617301 6.150457 0.000000 10 N 15.679636 14.234281 13.681970 7.618550 0.000000 11 C 1.354642 1.321056 2.090951 7.810684 15.408469 12 C 1.322498 2.200064 1.340643 7.198195 14.606238 13 C 3.609523 2.433503 1.452959 4.913331 12.373572 14 C 4.483698 2.867304 2.438298 3.779509 11.382780 15 C 4.926404 3.723699 3.283013 3.583725 10.937226 16 C 5.556042 4.210084 4.205437 3.981151 11.045341 17 C 6.157200 5.170336 5.147740 4.748024 11.213598 18 C 6.429773 5.842341 5.519272 4.997679 11.037514 19 C 5.681242 5.349592 4.753656 4.969472 11.279792 20 C 4.767819 4.253157 3.534374 4.475751 11.383179 21 C 5.780711 4.327499 3.759543 2.408584 9.954385 22 C 7.087275 5.390912 5.046823 1.301466 8.877419 23 C 9.197653 7.254827 7.184083 2.307050 7.767921 24 C 9.303163 7.564642 7.257640 1.376997 6.865710 25 C 10.629312 8.977655 8.586882 2.459356 5.389991 26 C 11.808587 10.038331 9.745341 3.737065 4.831596 27 C 13.041550 11.339997 10.982415 4.876540 3.509112 28 C 13.214087 11.687885 11.193904 5.074635 2.595130 29 C 12.179880 10.799675 10.208981 4.229188 3.510463 30 C 10.854038 9.426405 8.869001 2.845751 4.833076 31 C 14.572047 13.093803 12.564531 6.476525 1.159813 32 H 2.150769 2.100428 3.131683 8.560296 16.156269 33 H 2.150315 3.228260 2.129237 7.348861 14.532462 34 H 5.863342 4.193636 4.461958 4.090451 11.159989 35 H 7.467464 6.924328 6.602185 5.423341 10.738568 36 H 6.028654 4.874761 4.034282 2.572649 9.729430 37 H 10.059020 8.034021 8.077504 3.349897 7.730339 38 H 11.853164 9.953137 9.788417 4.091027 5.632987 39 H 13.952169 12.178048 11.881390 5.839065 3.490897 40 H 12.494722 11.273441 10.588001 4.862257 3.493355 41 H 10.076537 8.800622 8.149496 2.479099 5.649519 42 H 3.932747 3.307335 2.068378 4.962678 12.162591 43 H 4.152407 2.799497 2.085691 5.137832 12.491486 11 12 13 14 15 11 C 0.000000 12 C 2.092725 0.000000 13 C 3.481726 2.536946 0.000000 14 C 4.056324 3.619161 1.517863 0.000000 15 C 4.652286 4.129462 2.690757 1.571164 0.000000 16 C 5.043087 5.054036 3.894899 2.590763 1.479206 17 C 5.774008 5.759888 4.993252 3.828283 2.450690 18 C 6.345700 5.900856 5.310727 4.373005 2.812378 19 C 5.825059 4.987411 4.518090 3.896251 2.435418 20 C 4.875901 3.918854 3.185517 2.687016 1.469095 21 C 5.475872 4.796524 2.597914 1.468927 1.585865 22 C 6.610693 6.180949 3.885981 2.620624 2.680383 23 C 8.508611 8.412184 6.088456 4.793977 4.888084 24 C 8.796660 8.384926 6.047464 4.835859 4.717527 25 C 10.194779 9.656019 7.331152 6.190535 5.944777 26 C 11.284301 10.873131 8.495839 7.334201 7.184854 27 C 12.574478 12.065948 9.705385 8.585230 8.351655 28 C 12.879767 12.175722 9.899626 8.853013 8.472501 29 C 11.945960 11.109483 8.926948 7.939477 7.458091 30 C 10.582541 9.806358 7.599150 6.570243 6.128295 31 C 14.275309 13.512280 11.261045 10.248046 9.827300 32 H 1.080255 3.136873 4.464076 4.871749 5.417607 33 H 3.150815 1.079638 2.876061 4.070609 4.444364 34 H 5.116657 5.469113 4.161820 2.759860 2.219487 35 H 7.404975 6.951096 6.349903 5.375035 3.807308 36 H 5.948371 4.892590 2.756106 2.178118 2.213495 37 H 9.283423 9.336423 7.031318 5.735239 5.865797 38 H 11.219263 10.985236 8.581553 7.388234 7.381935 39 H 13.428314 13.001701 10.611007 9.477186 9.301119 40 H 12.368646 11.390172 9.321107 8.419878 7.838568 41 H 9.904066 9.001064 6.903643 5.948631 5.399429 42 H 4.145458 2.666157 1.086436 2.176623 2.906529 43 H 3.907066 3.170328 1.092991 2.120759 3.561421 16 17 18 19 20 16 C 0.000000 17 C 1.346559 0.000000 18 C 2.412990 1.448494 0.000000 19 C 2.776178 2.383591 1.350980 0.000000 20 C 2.440165 2.729469 2.349179 1.336753 0.000000 21 C 2.638741 3.731182 4.054305 3.639795 2.645194 22 C 3.096073 4.129047 4.636473 4.576627 3.859075 23 C 4.744620 5.584799 6.305807 6.614377 6.125014 24 C 4.810330 5.523718 5.936439 6.125705 5.725174 25 C 6.044800 6.570475 6.788703 7.003621 6.767097 26 C 7.160587 7.686907 8.015106 8.325958 8.094825 27 C 8.348080 8.761543 8.954124 9.268092 9.140083 28 C 8.578877 8.873109 8.837441 9.073442 9.053936 29 C 7.682081 7.935336 7.750396 7.884219 7.896067 30 C 6.374579 6.733609 6.649440 6.759364 6.665487 31 C 9.934892 10.152261 10.030854 10.271153 10.326392 32 H 5.566930 6.222592 6.921522 6.556752 5.714303 33 H 5.541517 6.160501 6.057077 4.967250 3.948704 34 H 1.082053 2.112243 3.398124 3.858103 3.429463 35 H 3.308510 2.184620 1.088626 2.160315 3.327360 36 H 3.478088 4.383975 4.369639 3.695692 2.712210 37 H 5.574411 6.359808 7.168274 7.582296 7.135861 38 H 7.261330 7.879319 8.388716 8.751624 8.438874 39 H 9.233044 9.656711 9.920546 10.284742 10.148255 40 H 8.141771 8.291292 7.919164 7.977907 8.085945 41 H 5.783362 6.103169 5.863794 5.848761 5.775391 42 H 4.306527 5.249304 5.271116 4.269648 2.965450 43 H 4.680949 5.880608 6.294836 5.552592 4.220737 21 22 23 24 25 21 C 0.000000 22 C 1.477121 0.000000 23 C 3.889325 2.424037 0.000000 24 C 3.612260 2.217246 1.367409 0.000000 25 C 4.864040 3.588668 2.539742 1.475871 0.000000 26 C 6.093496 4.721356 3.029043 2.508440 1.400482 27 C 7.278862 5.973804 4.410249 3.779549 2.421807 28 C 7.450636 6.309421 5.210011 4.270601 2.794862 29 C 6.490871 5.521047 4.950476 3.765077 2.421799 30 C 5.131372 4.136296 3.768515 2.486124 1.400061 31 C 8.828783 7.727433 6.621233 5.705903 4.230178 32 H 6.300262 7.323186 9.051322 9.458828 10.885276 33 H 5.016529 6.468089 8.802882 8.615157 9.791510 34 H 2.960720 3.073370 4.309147 4.678713 6.005861 35 H 4.889081 5.277804 6.697496 6.239650 6.899625 36 H 1.085120 2.129052 4.479281 3.911367 4.948849 37 H 4.932175 3.483209 1.080142 2.210977 2.943222 38 H 6.288346 4.840735 2.737764 2.737955 2.162455 39 H 8.220139 6.865640 5.071852 4.653518 3.404618 40 H 6.951880 6.156937 5.890037 4.632746 3.404721 41 H 4.481853 3.742541 4.034583 2.678268 2.147304 42 H 2.756497 4.152619 6.486120 6.216468 7.367971 43 H 3.077953 4.114381 6.092201 6.150258 7.438096 26 27 28 29 30 26 C 0.000000 27 C 1.385382 0.000000 28 C 2.408191 1.399777 0.000000 29 C 2.787793 2.425262 1.399086 0.000000 30 C 2.413009 2.787951 2.408203 1.385938 0.000000 31 C 3.720134 2.454078 1.435317 2.454583 3.720947 32 H 11.917516 13.233575 13.606544 12.722152 11.349229 33 H 11.061709 12.186291 12.181912 11.047281 9.799416 34 H 6.977174 8.237760 8.642582 7.890130 6.563977 35 H 8.079388 8.896425 8.686565 7.609108 6.641729 36 H 6.251923 7.320998 7.322126 6.251368 4.964042 37 H 2.922836 4.252928 5.283045 5.303422 4.304145 38 H 1.084393 2.131298 3.384914 3.872024 3.401826 39 H 2.146941 1.084021 2.157066 3.407148 3.871955 40 H 3.871938 3.407294 2.156400 1.084153 2.147599 41 H 3.392299 3.871250 3.392766 2.144985 1.083336 42 H 8.610096 9.730919 9.776293 8.707618 7.440531 43 H 8.506542 9.732478 10.014180 9.130532 7.814514 31 32 33 34 35 31 C 0.000000 32 H 15.014761 0.000000 33 H 13.470681 4.166317 0.000000 34 H 10.030017 5.508119 6.097787 0.000000 35 H 9.789589 7.946432 7.053911 4.191480 0.000000 36 H 8.639969 6.870585 4.878898 3.970208 5.137735 37 H 6.622837 9.747945 9.780885 5.012621 7.500249 38 H 4.583358 11.784008 11.266922 6.917941 8.524200 39 H 2.675166 14.050610 13.158208 9.042228 9.850303 40 H 2.676070 13.185934 11.234458 8.473136 7.700210 41 H 4.596821 10.714993 8.928170 6.127387 5.887312 42 H 11.084343 5.194570 2.573447 4.783197 6.256312 43 H 11.377714 4.815435 3.521775 4.758855 7.318108 36 37 38 39 40 36 H 0.000000 37 H 5.551592 0.000000 38 H 6.589746 2.279526 0.000000 39 H 8.310719 4.706861 2.454540 0.000000 40 H 6.582396 6.321273 4.956139 4.302183 0.000000 41 H 4.185372 4.775575 4.295662 4.955257 2.476351 42 H 2.490890 7.492639 8.823339 10.686391 8.986122 43 H 3.220271 6.970257 8.510624 10.584337 9.587214 41 42 43 41 H 0.000000 42 H 6.646292 0.000000 43 H 7.214793 1.776830 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3255771 0.0643239 0.0619353 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.6033915754 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.5692506697 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000761 0.000424 -0.000458 Rot= 1.000000 -0.000013 0.000020 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1963. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1874 1806. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1963. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2434 2008. Error on total polarization charges = 0.00912 SCF Done: E(RwB97XD) = -1754.31272788 A.U. after 10 cycles NFock= 10 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 -0.000044454 -0.000083659 0.000052204 2 9 -0.000179471 -0.000122520 -0.000039290 3 9 -0.000161828 -0.000050577 0.000111768 4 8 -0.000050409 -0.000084659 -0.000291020 5 1 -0.000010719 0.000041786 0.000283253 6 7 0.000056008 0.000125391 -0.000419391 7 7 0.000005305 0.000039144 0.000096174 8 7 0.000145784 -0.000060495 -0.000346735 9 7 0.000011911 0.000094085 0.000113325 10 7 -0.000022442 0.000065164 0.000119773 11 6 0.000000342 -0.000094162 0.000208170 12 6 -0.000155786 -0.000004437 0.000359316 13 6 -0.000104112 0.000059791 0.000018997 14 6 0.000288881 0.000002867 -0.000000620 15 6 -0.000129734 0.000005679 0.000267076 16 6 -0.000001199 0.000135818 -0.000016776 17 6 0.000244369 0.000037163 0.000001959 18 6 -0.000173816 0.000059056 0.000045270 19 6 0.000068151 0.000016631 -0.000105629 20 6 0.000179881 0.000000185 -0.000068759 21 6 -0.000102009 -0.000023872 -0.000142849 22 6 0.000023915 -0.000038095 -0.000051211 23 6 -0.000012442 0.000025779 -0.000021919 24 6 0.000030516 -0.000031171 -0.000013335 25 6 -0.000000177 0.000097053 -0.000009771 26 6 0.000022220 -0.000112839 -0.000076827 27 6 -0.000069857 0.000035682 0.000197045 28 6 0.000031778 -0.000083146 -0.000099000 29 6 -0.000012668 0.000203342 0.000118410 30 6 0.000009002 -0.000141743 -0.000065218 31 6 0.000011372 -0.000081254 -0.000129629 32 1 0.000007852 0.000017381 0.000027925 33 1 0.000016144 -0.000055965 0.000021782 34 1 0.000005982 0.000007960 -0.000007130 35 1 0.000052481 -0.000020535 0.000013957 36 1 -0.000003461 -0.000006182 -0.000055572 37 1 0.000035896 0.000000878 -0.000055935 38 1 -0.000007518 0.000056051 0.000025590 39 1 0.000021001 0.000003620 -0.000053309 40 1 0.000002419 -0.000052292 -0.000033483 41 1 -0.000018559 0.000017770 0.000024318 42 1 0.000028124 -0.000041524 0.000008392 43 1 -0.000038669 0.000040852 -0.000011298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419391 RMS 0.000107799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282984 RMS 0.000052264 Search for a local minimum. Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.72D-06 DEPred=-2.17D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6819D-02 Trust test= 1.26D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00210 0.00632 0.01049 0.01090 0.01135 Eigenvalues --- 0.01448 0.01527 0.01624 0.01660 0.01700 Eigenvalues --- 0.01788 0.01824 0.01846 0.01943 0.02080 Eigenvalues --- 0.02099 0.02105 0.02143 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02214 0.02217 Eigenvalues --- 0.02319 0.02385 0.02402 0.02481 0.02483 Eigenvalues --- 0.02526 0.02564 0.02624 0.02910 0.02956 Eigenvalues --- 0.03927 0.04637 0.05134 0.05688 0.06525 Eigenvalues --- 0.06695 0.09151 0.09320 0.10929 0.12709 Eigenvalues --- 0.12826 0.15825 0.15925 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16017 0.16106 Eigenvalues --- 0.16635 0.17595 0.17917 0.20400 0.20885 Eigenvalues --- 0.22012 0.22771 0.22977 0.23159 0.23411 Eigenvalues --- 0.23912 0.24124 0.24258 0.24324 0.24636 Eigenvalues --- 0.24940 0.25000 0.25007 0.25583 0.25800 Eigenvalues --- 0.28748 0.30033 0.30505 0.30918 0.32649 Eigenvalues --- 0.33037 0.33477 0.34096 0.34466 0.35008 Eigenvalues --- 0.35011 0.35149 0.35226 0.35310 0.35378 Eigenvalues --- 0.35423 0.35431 0.35568 0.35644 0.35725 Eigenvalues --- 0.35922 0.35955 0.36410 0.37661 0.40329 Eigenvalues --- 0.41939 0.42549 0.43452 0.45826 0.46336 Eigenvalues --- 0.46791 0.47914 0.48126 0.49304 0.49523 Eigenvalues --- 0.50178 0.51158 0.52041 0.53209 0.54277 Eigenvalues --- 0.55162 0.56814 0.57598 0.59203 0.61807 Eigenvalues --- 0.63402 0.69876 1.28541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.31106013D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42596 0.06145 -0.33145 -0.16402 -0.10890 RFO-DIIS coefs: -0.01521 0.21240 -0.04920 -0.01010 -0.02093 Iteration 1 RMS(Cart)= 0.00309074 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29264 0.00005 0.00031 -0.00000 0.00030 3.29294 R2 3.24007 -0.00007 -0.00002 -0.00013 -0.00015 3.23993 R3 2.53688 0.00021 -0.00063 0.00051 -0.00012 2.53676 R4 2.55205 -0.00020 0.00084 -0.00051 0.00033 2.55238 R5 1.84864 -0.00028 -0.00016 -0.00023 -0.00039 1.84825 R6 2.60040 0.00006 0.00015 -0.00003 0.00012 2.60052 R7 2.55990 0.00015 0.00015 0.00014 0.00028 2.56019 R8 2.49916 0.00023 -0.00029 0.00044 0.00015 2.49931 R9 2.56010 -0.00016 0.00044 -0.00037 0.00007 2.56017 R10 2.49643 -0.00005 -0.00014 0.00001 -0.00014 2.49630 R11 2.53345 -0.00018 0.00029 -0.00037 -0.00008 2.53337 R12 2.74569 0.00006 -0.00014 0.00012 -0.00002 2.74568 R13 2.45941 0.00012 -0.00014 0.00018 0.00004 2.45945 R14 2.60215 0.00001 0.00043 -0.00023 0.00021 2.60235 R15 2.19173 0.00014 0.00005 0.00004 0.00009 2.19182 R16 2.04139 -0.00003 -0.00008 0.00001 -0.00007 2.04132 R17 2.04022 -0.00004 -0.00010 0.00001 -0.00009 2.04013 R18 2.86835 -0.00003 0.00045 -0.00025 0.00020 2.86855 R19 2.05307 -0.00003 -0.00017 -0.00001 -0.00018 2.05289 R20 2.06545 -0.00006 -0.00032 0.00010 -0.00023 2.06523 R21 2.96907 0.00009 0.00029 0.00073 0.00102 2.97009 R22 2.77587 -0.00002 -0.00039 0.00006 -0.00033 2.77554 R23 2.79529 -0.00007 -0.00064 -0.00008 -0.00071 2.79458 R24 2.77619 -0.00002 -0.00011 -0.00001 -0.00012 2.77607 R25 2.99685 -0.00008 -0.00013 -0.00026 -0.00039 2.99646 R26 2.54463 -0.00006 0.00038 -0.00022 0.00017 2.54479 R27 2.04478 -0.00001 -0.00005 0.00003 -0.00002 2.04476 R28 2.73726 0.00004 -0.00026 -0.00004 -0.00030 2.73696 R29 2.55298 0.00009 0.00029 0.00015 0.00044 2.55342 R30 2.05721 -0.00005 0.00007 -0.00010 -0.00003 2.05718 R31 2.52610 0.00004 -0.00025 0.00026 0.00000 2.52610 R32 2.79136 0.00003 0.00014 0.00001 0.00015 2.79150 R33 2.05058 -0.00003 -0.00013 0.00004 -0.00009 2.05049 R34 2.58403 0.00002 -0.00004 0.00003 -0.00001 2.58402 R35 2.04117 -0.00004 -0.00007 -0.00003 -0.00011 2.04106 R36 2.78899 0.00003 -0.00005 0.00008 0.00003 2.78902 R37 2.64653 0.00004 0.00014 -0.00004 0.00011 2.64663 R38 2.64573 -0.00004 0.00051 -0.00036 0.00015 2.64588 R39 2.61799 0.00008 -0.00029 0.00030 0.00001 2.61800 R40 2.04921 -0.00006 -0.00013 -0.00003 -0.00016 2.04904 R41 2.64520 -0.00003 0.00033 -0.00024 0.00009 2.64528 R42 2.04850 -0.00005 -0.00005 -0.00006 -0.00011 2.04839 R43 2.64389 0.00001 0.00022 -0.00010 0.00011 2.64400 R44 2.71236 -0.00001 -0.00037 0.00019 -0.00018 2.71218 R45 2.61904 0.00007 -0.00041 0.00033 -0.00007 2.61897 R46 2.04875 -0.00006 0.00001 -0.00011 -0.00010 2.04866 R47 2.04721 -0.00001 -0.00016 0.00007 -0.00009 2.04712 A1 1.55410 -0.00002 0.00037 -0.00031 0.00006 1.55417 A2 1.86468 0.00001 -0.00011 0.00037 0.00026 1.86494 A3 1.79466 -0.00022 0.00063 -0.00062 0.00002 1.79468 A4 1.79378 -0.00004 0.00027 -0.00015 0.00012 1.79390 A5 1.90970 0.00012 -0.00011 0.00013 0.00002 1.90972 A6 2.09649 -0.00010 -0.00056 0.00015 -0.00041 2.09608 A7 2.27683 -0.00002 0.00069 -0.00030 0.00039 2.27722 A8 1.94983 -0.00005 0.00003 -0.00012 -0.00008 1.94975 A9 2.00023 0.00010 -0.00048 0.00036 -0.00012 2.00010 A10 2.15894 -0.00004 0.00043 -0.00026 0.00016 2.15911 A11 2.12402 -0.00006 0.00006 -0.00010 -0.00004 2.12397 A12 1.92637 0.00004 -0.00031 0.00027 -0.00004 1.92634 A13 2.21248 0.00001 0.00047 -0.00012 0.00035 2.21284 A14 2.14432 -0.00005 -0.00016 -0.00015 -0.00031 2.14400 A15 1.92511 0.00003 -0.00048 0.00032 -0.00016 1.92495 A16 1.88867 0.00002 0.00056 -0.00012 0.00044 1.88911 A17 1.90585 -0.00003 0.00022 -0.00024 -0.00002 1.90584 A18 1.96064 -0.00000 0.00061 -0.00026 0.00035 1.96100 A19 1.87665 -0.00001 -0.00099 0.00043 -0.00056 1.87609 A20 1.90640 -0.00001 0.00007 -0.00014 -0.00007 1.90633 A21 1.97539 0.00000 -0.00053 0.00027 -0.00026 1.97513 A22 2.00724 0.00000 -0.00057 0.00016 -0.00041 2.00683 A23 2.00763 -0.00003 0.00020 -0.00009 0.00010 2.00774 A24 2.11458 0.00000 0.00065 -0.00025 0.00040 2.11498 A25 2.10945 0.00005 0.00059 -0.00005 0.00053 2.10998 A26 2.02885 0.00006 -0.00068 0.00002 -0.00066 2.02819 A27 2.16730 -0.00004 -0.00085 -0.00006 -0.00091 2.16639 A28 1.94981 -0.00004 0.00048 -0.00014 0.00033 1.95014 A29 2.07338 0.00003 0.00024 0.00037 0.00061 2.07399 A30 2.09292 0.00002 0.00068 -0.00002 0.00066 2.09358 A31 2.09810 0.00007 0.00049 -0.00003 0.00047 2.09857 A32 2.08241 -0.00004 -0.00018 0.00006 -0.00013 2.08228 A33 2.10252 -0.00003 -0.00031 -0.00002 -0.00033 2.10219 A34 2.10924 -0.00008 0.00038 -0.00047 -0.00009 2.10915 A35 2.07514 0.00007 0.00026 0.00010 0.00036 2.07550 A36 2.08280 0.00001 -0.00067 0.00029 -0.00037 2.08242 A37 2.03671 -0.00007 0.00040 -0.00001 0.00038 2.03709 A38 2.06263 0.00005 -0.00033 0.00020 -0.00013 2.06250 A39 2.16909 0.00001 0.00008 -0.00025 -0.00017 2.16891 A40 2.12689 -0.00001 -0.00028 -0.00030 -0.00059 2.12630 A41 2.06175 -0.00004 -0.00069 0.00008 -0.00061 2.06114 A42 2.11516 0.00001 0.00004 -0.00027 -0.00023 2.11493 A43 2.10096 0.00003 0.00070 0.00023 0.00093 2.10189 A44 2.19266 0.00002 -0.00035 0.00027 -0.00008 2.19259 A45 2.02859 -0.00007 -0.00030 -0.00010 -0.00039 2.02820 A46 2.13054 -0.00000 -0.00026 0.00019 -0.00007 2.13047 A47 1.92915 -0.00005 0.00034 -0.00055 -0.00020 1.92894 A48 1.94557 0.00003 0.00035 -0.00010 0.00025 1.94582 A49 1.99218 0.00001 -0.00031 0.00024 -0.00007 1.99211 A50 2.19555 -0.00001 -0.00033 0.00012 -0.00021 2.19535 A51 2.09534 -0.00000 0.00063 -0.00035 0.00027 2.09561 A52 1.93171 0.00005 -0.00038 0.00037 -0.00001 1.93171 A53 2.10302 -0.00008 0.00064 -0.00058 0.00006 2.10309 A54 2.24838 0.00002 -0.00027 0.00021 -0.00005 2.24833 A55 1.99691 0.00001 0.00027 -0.00018 0.00010 1.99701 A56 2.07795 0.00000 0.00011 -0.00004 0.00007 2.07803 A57 2.20829 -0.00001 -0.00038 0.00021 -0.00017 2.20811 A58 2.11853 -0.00001 -0.00033 0.00018 -0.00014 2.11839 A59 2.08774 0.00001 0.00009 -0.00002 0.00006 2.08780 A60 2.07691 -0.00000 0.00024 -0.00016 0.00008 2.07700 A61 2.10763 -0.00000 -0.00012 0.00007 -0.00005 2.10758 A62 2.10212 0.00002 0.00011 0.00001 0.00012 2.10224 A63 2.07336 -0.00002 0.00001 -0.00008 -0.00006 2.07330 A64 2.08889 -0.00003 -0.00015 0.00001 -0.00014 2.08875 A65 2.09947 -0.00001 -0.00007 -0.00002 -0.00009 2.09938 A66 2.09480 0.00005 0.00022 0.00001 0.00023 2.09504 A67 2.09636 0.00007 0.00031 -0.00003 0.00029 2.09665 A68 2.09263 -0.00003 -0.00020 0.00005 -0.00015 2.09248 A69 2.09419 -0.00004 -0.00011 -0.00003 -0.00013 2.09405 A70 2.08908 -0.00006 -0.00016 -0.00007 -0.00022 2.08886 A71 2.09455 0.00006 0.00015 0.00007 0.00023 2.09478 A72 2.09955 0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10745 0.00004 -0.00012 0.00017 0.00005 2.10750 A74 2.07938 0.00001 0.00015 -0.00005 0.00010 2.07948 A75 2.09635 -0.00005 -0.00003 -0.00012 -0.00015 2.09620 A76 3.14098 0.00004 0.00039 -0.00006 0.00033 3.14132 A77 3.14116 0.00002 -0.00015 0.00081 0.00067 3.14183 D1 0.00686 0.00001 0.00041 -0.00025 0.00016 0.00702 D2 3.13226 0.00001 -0.00036 0.00039 0.00002 3.13229 D3 -0.00792 -0.00001 -0.00043 0.00025 -0.00018 -0.00810 D4 3.12253 -0.00000 -0.00023 0.00008 -0.00015 3.12238 D5 -0.85868 0.00004 0.00158 0.00060 0.00218 -0.85650 D6 1.67489 0.00005 0.00118 0.00076 0.00194 1.67683 D7 2.89958 -0.00001 0.00101 0.00045 0.00146 2.90104 D8 -0.00797 0.00002 0.00001 0.00010 0.00012 -0.00786 D9 3.13449 -0.00000 -0.00002 -0.00006 -0.00007 3.13441 D10 0.00650 -0.00000 -0.00010 0.00004 -0.00006 0.00643 D11 -3.13055 -0.00003 -0.00037 -0.00020 -0.00057 -3.13111 D12 -0.00158 0.00002 -0.00014 0.00021 0.00007 -0.00151 D13 3.12231 0.00000 0.00090 -0.00076 0.00014 3.12245 D14 0.00603 -0.00002 0.00008 -0.00020 -0.00012 0.00591 D15 -3.13641 -0.00000 0.00011 -0.00004 0.00007 -3.13634 D16 -0.00330 -0.00001 0.00016 -0.00017 -0.00001 -0.00331 D17 3.13395 0.00001 0.00041 0.00006 0.00048 3.13443 D18 -3.12477 0.00001 -0.00100 0.00093 -0.00007 -3.12485 D19 0.01248 0.00003 -0.00075 0.00116 0.00041 0.01289 D20 -0.83037 -0.00000 -0.00372 0.00001 -0.00371 -0.83409 D21 -2.98150 -0.00003 -0.00455 0.00021 -0.00434 -2.98584 D22 1.22830 -0.00001 -0.00508 0.00058 -0.00450 1.22380 D23 2.28928 -0.00002 -0.00244 -0.00119 -0.00363 2.28565 D24 0.13815 -0.00004 -0.00327 -0.00099 -0.00426 0.13389 D25 -1.93523 -0.00003 -0.00380 -0.00062 -0.00442 -1.93965 D26 -0.00375 -0.00001 -0.00026 0.00017 -0.00009 -0.00384 D27 -3.13017 -0.00001 0.00047 -0.00043 0.00004 -3.13013 D28 -0.00263 0.00000 -0.00009 0.00003 -0.00006 -0.00269 D29 -3.13546 0.00001 -0.00033 0.00033 0.00000 -3.13546 D30 1.17568 -0.00004 0.00060 -0.00016 0.00045 1.17613 D31 -1.31619 -0.00005 0.00154 -0.00050 0.00104 -1.31515 D32 -2.62254 -0.00001 0.00103 -0.00000 0.00103 -2.62151 D33 -2.99888 -0.00000 0.00140 -0.00027 0.00113 -2.99774 D34 0.79244 -0.00001 0.00234 -0.00061 0.00173 0.79416 D35 -0.51391 0.00002 0.00182 -0.00011 0.00171 -0.51220 D36 -0.90087 -0.00002 0.00121 -0.00031 0.00089 -0.89998 D37 2.89044 -0.00003 0.00214 -0.00066 0.00149 2.89192 D38 1.58409 0.00001 0.00163 -0.00016 0.00147 1.58557 D39 -0.02887 -0.00005 -0.00020 -0.00070 -0.00090 -0.02977 D40 -2.58494 -0.00001 0.00170 -0.00029 0.00140 -2.58354 D41 2.45206 -0.00004 -0.00113 -0.00032 -0.00144 2.45062 D42 -0.10401 0.00001 0.00077 0.00009 0.00086 -0.10315 D43 0.07621 0.00003 0.00067 0.00022 0.00089 0.07709 D44 2.67296 0.00001 0.00013 0.00035 0.00047 2.67344 D45 -2.39751 -0.00000 0.00048 -0.00007 0.00042 -2.39710 D46 0.19924 -0.00003 -0.00005 0.00006 0.00001 0.19925 D47 -2.89990 0.00003 0.00477 0.00038 0.00515 -2.89475 D48 0.26054 0.00002 0.00492 -0.00018 0.00474 0.26528 D49 -0.27284 -0.00001 0.00272 0.00004 0.00277 -0.27007 D50 2.88759 -0.00002 0.00288 -0.00052 0.00236 2.88995 D51 2.27974 0.00001 0.00515 0.00034 0.00550 2.28524 D52 -0.84301 0.00000 0.00531 -0.00022 0.00509 -0.83792 D53 0.06043 -0.00002 -0.00663 -0.00040 -0.00703 0.05340 D54 3.09275 -0.00002 -0.00612 -0.00004 -0.00616 3.08659 D55 -2.51839 -0.00001 -0.00450 -0.00006 -0.00455 -2.52295 D56 0.51393 -0.00001 -0.00399 0.00030 -0.00369 0.51024 D57 1.21961 -0.00004 -0.00679 -0.00051 -0.00730 1.21232 D58 -2.03125 -0.00004 -0.00628 -0.00015 -0.00643 -2.03768 D59 -0.22347 0.00000 -0.00082 -0.00064 -0.00146 -0.22493 D60 -2.56402 0.00001 -0.00153 -0.00001 -0.00154 -2.56557 D61 2.28029 0.00001 0.00172 -0.00034 0.00138 2.28168 D62 -0.06026 0.00002 0.00102 0.00029 0.00130 -0.05895 D63 3.13221 -0.00000 -0.00112 0.00040 -0.00071 3.13150 D64 -0.20276 -0.00000 -0.00131 -0.00001 -0.00131 -0.20407 D65 -0.02844 0.00001 -0.00127 0.00097 -0.00030 -0.02874 D66 2.91978 0.00001 -0.00146 0.00056 -0.00090 2.91888 D67 -2.84059 -0.00001 0.00083 -0.00077 0.00007 -2.84052 D68 0.47676 0.00000 0.00003 -0.00037 -0.00034 0.47642 D69 0.49058 0.00001 0.00100 -0.00030 0.00071 0.49129 D70 -2.47525 0.00002 0.00020 0.00010 0.00030 -2.47496 D71 -0.25516 -0.00002 -0.00251 0.00068 -0.00183 -0.25699 D72 2.69880 -0.00003 -0.00169 0.00030 -0.00138 2.69742 D73 2.77204 0.00003 0.00452 -0.00026 0.00426 2.77630 D74 -0.25690 0.00002 0.00404 -0.00065 0.00339 -0.25351 D75 -0.05908 -0.00005 0.00088 -0.00055 0.00034 -0.05874 D76 3.06545 -0.00005 0.00006 0.00013 0.00019 3.06564 D77 1.27164 0.00004 0.00085 0.00015 0.00100 1.27264 D78 -1.88703 0.00004 0.00003 0.00082 0.00086 -1.88617 D79 -2.67755 -0.00000 0.00156 -0.00066 0.00090 -2.67665 D80 0.44698 -0.00000 0.00074 0.00002 0.00076 0.44773 D81 0.00775 0.00001 0.00039 -0.00022 0.00018 0.00792 D82 3.13981 0.00000 0.00065 -0.00054 0.00011 3.13992 D83 -3.12153 -0.00000 0.00016 -0.00002 0.00014 -3.12139 D84 0.01054 -0.00001 0.00042 -0.00035 0.00007 0.01061 D85 -2.95382 -0.00000 0.00061 -0.00003 0.00058 -2.95324 D86 0.18820 -0.00000 0.00059 -0.00010 0.00049 0.18870 D87 0.19770 0.00001 0.00034 0.00031 0.00065 0.19835 D88 -2.94346 0.00000 0.00032 0.00024 0.00056 -2.94290 D89 -3.13226 -0.00000 0.00001 -0.00010 -0.00009 -3.13235 D90 0.02184 -0.00001 0.00003 -0.00016 -0.00013 0.02171 D91 0.00891 -0.00000 0.00003 -0.00004 -0.00000 0.00890 D92 -3.12018 -0.00000 0.00005 -0.00009 -0.00004 -3.12023 D93 3.13423 0.00000 0.00002 0.00010 0.00012 3.13434 D94 -0.00647 0.00001 -0.00005 0.00023 0.00017 -0.00629 D95 -0.00695 0.00000 0.00000 0.00003 0.00003 -0.00691 D96 3.13555 0.00000 -0.00007 0.00016 0.00009 3.13563 D97 -0.00476 -0.00000 -0.00002 -0.00001 -0.00003 -0.00479 D98 -3.14011 -0.00000 -0.00002 0.00001 -0.00001 -3.14012 D99 3.12453 0.00000 -0.00004 0.00004 0.00001 3.12454 D100 -0.01082 0.00000 -0.00003 0.00006 0.00003 -0.01079 D101 -0.00145 0.00000 -0.00003 0.00007 0.00004 -0.00140 D102 -3.13974 0.00000 -0.00010 0.00013 0.00003 -3.13972 D103 3.13392 0.00000 -0.00003 0.00005 0.00002 3.13394 D104 -0.00438 0.00000 -0.00010 0.00011 0.00000 -0.00437 D105 0.00338 -0.00000 0.00007 -0.00008 -0.00002 0.00336 D106 -3.13995 -0.00000 0.00001 -0.00003 -0.00002 -3.13998 D107 -3.14152 -0.00000 0.00014 -0.00014 0.00000 -3.14151 D108 -0.00166 -0.00000 0.00008 -0.00009 -0.00001 -0.00166 D109 0.00088 -0.00000 -0.00005 0.00003 -0.00002 0.00086 D110 3.14156 -0.00000 0.00002 -0.00010 -0.00008 3.14149 D111 -3.13897 -0.00000 0.00001 -0.00002 -0.00002 -3.13899 D112 0.00171 -0.00000 0.00008 -0.00015 -0.00007 0.00164 Item Value Threshold Converged? Maximum Force 0.000283 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.023935 0.000006 NO RMS Displacement 0.003090 0.000004 NO Predicted change in Energy=-1.833378D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.713202 5.249246 7.303984 2 9 0 -1.096855 8.020409 3.904174 3 9 0 3.921896 9.704255 4.014300 4 8 0 3.115570 5.635276 4.848427 5 1 0 3.285231 5.420189 3.909525 6 7 0 5.241242 7.467275 0.929924 7 7 0 4.360174 6.046547 2.438423 8 7 0 4.965281 7.084265 3.064862 9 7 0 2.060623 7.508837 8.469686 10 7 0 -0.523816 9.403937 15.381302 11 6 0 4.549762 6.325424 1.161206 12 6 0 5.480189 7.918119 2.150108 13 6 0 4.957693 7.164133 4.515595 14 6 0 3.557009 6.923200 5.048763 15 6 0 2.445467 8.029549 4.945251 16 6 0 1.084387 7.558465 4.609869 17 6 0 0.139240 8.436031 4.222529 18 6 0 0.382142 9.855169 4.379764 19 6 0 1.671083 10.258802 4.341189 20 6 0 2.684227 9.394577 4.457659 21 6 0 3.109505 7.545822 6.301488 22 6 0 2.328309 6.878556 7.362907 23 6 0 1.055458 5.471363 8.871634 24 6 0 1.338830 6.723982 9.341144 25 6 0 0.939973 7.283285 10.647410 26 6 0 0.405626 6.471347 11.655744 27 6 0 0.025345 7.011750 12.873384 28 6 0 0.181766 8.383926 13.101785 29 6 0 0.721178 9.204746 12.105342 30 6 0 1.095886 8.653349 10.890323 31 6 0 -0.208523 8.948228 14.362380 32 1 0 4.176191 5.681789 0.378228 33 1 0 6.006222 8.823383 2.413351 34 1 0 0.852380 6.505080 4.695702 35 1 0 -0.449694 10.488464 4.683183 36 1 0 3.751827 8.320189 6.707889 37 1 0 0.495524 4.680251 9.348288 38 1 0 0.293036 5.404202 11.500025 39 1 0 -0.386117 6.376041 13.648979 40 1 0 0.842940 10.266962 12.284638 41 1 0 1.514150 9.282569 10.114015 42 1 0 5.348423 8.135682 4.804659 43 1 0 5.603020 6.381324 4.921958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.209076 0.000000 3 F 5.962168 5.294840 0.000000 4 O 2.854017 4.932037 4.231137 0.000000 5 H 3.744709 5.095473 4.332382 0.978051 0.000000 6 N 7.615468 7.023076 4.032137 4.819686 4.110300 7 N 5.596054 5.985292 4.006782 2.743410 1.926647 8 N 5.649201 6.191147 2.975639 2.949933 2.511011 9 N 2.566186 5.574520 5.304212 4.211491 5.163059 10 N 9.354613 11.574411 12.209147 11.763902 12.727165 11 C 6.851127 6.502394 4.466639 4.016069 3.157807 12 C 6.919213 6.807695 3.015588 4.252496 3.762053 13 C 4.687070 6.145290 2.788618 2.416940 2.491142 14 C 3.359727 4.916543 2.989569 1.376136 1.905457 15 C 3.718859 3.692150 2.418916 2.488162 2.930305 16 C 3.603630 2.338636 3.607017 2.807359 3.147446 17 C 4.704074 1.342394 3.995027 4.134551 4.369271 18 C 5.615809 2.404155 3.561770 5.049630 5.321475 19 C 5.820272 3.586484 2.341055 4.870402 5.118982 20 C 5.121349 4.060944 1.350664 3.804090 4.056774 21 C 2.868610 4.864752 3.248083 2.400336 3.204790 22 C 1.742550 4.999841 4.662324 2.913440 3.868899 23 C 1.714495 5.983790 7.051776 4.522955 5.440315 24 C 2.542641 6.097043 6.627935 4.952433 5.915305 25 C 3.989197 7.082602 7.664927 6.409162 7.373632 26 C 4.705434 8.046358 9.011521 7.374441 8.330724 27 C 6.080584 9.095244 10.045699 8.708852 9.670092 28 C 6.766537 9.293173 9.915353 9.180425 10.144598 29 C 6.299455 8.483339 8.715449 8.434278 9.384489 30 C 4.983054 7.349490 7.508024 7.049283 7.998630 31 C 8.197344 10.536795 11.167573 10.608513 11.572188 32 H 7.363389 6.760655 5.428252 4.594536 3.651343 33 H 7.424471 7.302125 2.771892 4.944643 4.606958 34 H 3.020143 2.592732 4.485639 2.429385 2.777377 35 H 6.244687 2.667765 4.491457 6.024271 6.343155 36 H 3.733900 5.608957 3.033147 3.327338 4.056914 37 H 2.446564 6.582606 8.089009 5.293908 6.157119 38 H 4.432567 8.153115 9.364570 7.229374 8.158994 39 H 6.777594 9.908094 11.066301 9.500540 10.452244 40 H 7.123325 8.890556 8.842800 9.050669 9.979905 41 H 4.919714 6.853650 6.571269 6.602553 7.520000 42 H 5.271904 6.508900 2.262756 3.352549 3.525894 43 H 4.699610 6.972145 3.832999 2.597961 2.705725 6 7 8 9 10 6 N 0.000000 7 N 2.251738 0.000000 8 N 2.186507 1.354784 0.000000 9 N 8.183280 6.618334 6.150563 0.000000 10 N 15.678931 14.235292 13.682316 7.618475 0.000000 11 C 1.354792 1.320985 2.091029 7.810900 15.408750 12 C 1.322576 2.200078 1.340603 7.197083 14.605486 13 C 3.609617 2.433242 1.452950 4.913926 12.374460 14 C 4.483023 2.868356 2.438245 3.779531 11.382818 15 C 4.924973 3.725933 3.283121 3.583418 10.936944 16 C 5.552455 4.210920 4.203956 3.981668 11.046078 17 C 6.148997 5.168070 5.143747 4.752866 11.220280 18 C 6.419835 5.839447 5.514711 5.005001 11.047995 19 C 5.672335 5.347412 4.749572 4.975795 11.288599 20 C 4.764214 4.253871 3.532793 4.476746 11.384972 21 C 5.779635 4.328426 3.759347 2.408859 9.954729 22 C 7.086257 5.391776 5.046695 1.301487 8.877321 23 C 9.196479 7.255218 7.183786 2.307210 7.767562 24 C 9.302147 7.565381 7.257594 1.377106 6.865502 25 C 10.628467 8.978572 8.587069 2.459515 5.389766 26 C 11.807552 10.038820 9.745224 3.737161 4.831534 27 C 13.040680 11.340669 10.982501 4.876680 3.509101 28 C 13.213355 11.688871 11.194238 5.074665 2.595085 29 C 12.179481 10.801195 10.209756 4.229446 3.510214 30 C 10.853585 9.427916 8.869728 2.846069 4.832774 31 C 14.571343 13.094788 12.564892 6.476474 1.159863 32 H 2.150968 2.100310 3.131709 8.560690 16.156629 33 H 2.150531 3.228146 2.128980 7.346766 14.530870 34 H 5.862509 4.196448 4.462180 4.087827 11.157030 35 H 7.456627 6.921300 6.597687 5.432998 10.753206 36 H 6.027495 4.875230 4.033810 2.573401 9.730556 37 H 10.057744 8.034209 8.077095 3.349981 7.729781 38 H 11.851922 9.953233 9.787976 4.091064 5.632888 39 H 13.951069 12.178358 11.881186 5.839079 3.491140 40 H 12.494513 11.275229 10.589029 4.862497 3.493159 41 H 10.076410 8.802636 8.150669 2.479632 5.649101 42 H 3.933424 3.307596 2.068615 4.963365 12.163760 43 H 4.152891 2.797264 2.085580 5.138700 12.492886 11 12 13 14 15 11 C 0.000000 12 C 2.092917 0.000000 13 C 3.481632 2.537129 0.000000 14 C 4.056599 3.618106 1.517970 0.000000 15 C 4.653074 4.127321 2.691622 1.571702 0.000000 16 C 5.042072 5.050034 3.894468 2.590375 1.478830 17 C 5.768802 5.752295 4.992104 3.827854 2.450763 18 C 6.339343 5.891826 5.309971 4.373075 2.812468 19 C 5.819841 4.978847 4.517654 3.896616 2.436007 20 C 4.875092 3.914348 3.185417 2.686793 1.469032 21 C 5.475967 4.795071 2.598249 1.468754 1.585660 22 C 6.610741 6.179669 3.886181 2.620488 2.680218 23 C 8.508248 8.410932 6.088349 4.793739 4.888039 24 C 8.796608 8.383783 6.047795 4.835756 4.717311 25 C 10.194907 9.655087 7.331809 6.190588 5.944581 26 C 11.284081 10.872049 8.496058 7.334002 7.184683 27 C 12.574439 12.065052 9.705871 8.585172 8.351539 28 C 12.879994 12.174953 9.900507 8.853087 8.472247 29 C 11.946659 11.109017 8.928405 7.939942 7.457960 30 C 10.583204 9.805816 7.600558 6.570720 6.128163 31 C 14.275552 13.511556 11.261970 10.248094 9.827001 32 H 1.080220 3.137059 4.463843 4.872205 5.418955 33 H 3.151023 1.079589 2.876100 4.068752 4.440683 34 H 5.118161 5.467480 4.161776 2.759437 2.219055 35 H 7.397958 6.941660 6.349732 5.375725 3.807480 36 H 5.948233 4.891039 2.756217 2.177666 2.213129 37 H 9.282874 9.335120 7.031042 5.734930 5.865732 38 H 11.218714 10.983956 8.581297 7.387805 7.381766 39 H 13.427954 13.000599 10.611131 9.476884 9.300905 40 H 12.369600 11.389901 9.322917 8.420499 7.838413 41 H 9.905172 9.000833 6.905655 5.949510 5.399401 42 H 4.146039 2.666709 1.086341 2.176894 2.908296 43 H 3.905858 3.171746 1.092871 2.120347 3.561927 16 17 18 19 20 16 C 0.000000 17 C 1.346647 0.000000 18 C 2.412664 1.448336 0.000000 19 C 2.776368 2.383929 1.351213 0.000000 20 C 2.440074 2.729662 2.349002 1.336754 0.000000 21 C 2.638719 3.733232 4.057662 3.643088 2.645460 22 C 3.096584 4.132762 4.641868 4.581352 3.859728 23 C 4.745468 5.589534 6.312528 6.619932 6.125983 24 C 4.811036 5.529046 5.944315 6.132283 5.726307 25 C 6.045534 6.576404 6.797731 7.011180 6.768529 26 C 7.161487 7.693090 8.024381 8.333601 8.096278 27 C 8.349021 8.768058 8.964035 9.276322 9.141769 28 C 8.579554 8.879510 8.847506 9.081920 9.055641 29 C 7.682725 7.941555 7.760319 7.892745 7.897888 30 C 6.375186 6.739575 6.658917 6.767532 6.667189 31 C 9.935518 10.158733 10.041118 10.279824 10.328152 32 H 5.566682 6.217836 6.915504 6.552074 5.714238 33 H 5.536169 6.151801 6.046623 4.956856 3.942222 34 H 1.082042 2.112116 3.397652 3.858287 3.429507 35 H 3.308122 2.184382 1.088612 2.160416 3.326997 36 H 3.478095 4.386481 4.373912 3.699863 2.712492 37 H 5.575257 6.364450 7.174877 7.587701 7.136774 38 H 7.262323 7.885276 8.397450 8.758715 8.440131 39 H 9.233960 9.663204 9.930403 10.292855 10.149824 40 H 8.142256 8.297295 7.928994 7.986506 8.087830 41 H 5.783844 6.108732 5.872899 5.856891 5.777195 42 H 4.307334 5.250207 5.272677 4.271449 2.967013 43 H 4.679861 5.879108 6.294373 5.552679 4.220736 21 22 23 24 25 21 C 0.000000 22 C 1.477201 0.000000 23 C 3.889491 2.424170 0.000000 24 C 3.612509 2.217292 1.367404 0.000000 25 C 4.864446 3.588766 2.539641 1.475885 0.000000 26 C 6.093728 4.721333 3.028782 2.508400 1.400538 27 C 7.279224 5.973838 4.409981 3.779520 2.421825 28 C 7.451048 6.309398 5.209658 4.270437 2.794682 29 C 6.491598 5.521297 4.950430 3.765166 2.421869 30 C 5.132123 4.136595 3.768525 2.486249 1.400140 31 C 8.829158 7.727333 6.620765 5.705645 4.229903 32 H 6.300591 7.323432 9.051033 9.458892 10.885494 33 H 5.014054 6.465872 8.800882 8.613150 9.789714 34 H 2.959106 3.071129 4.306764 4.675969 6.003008 35 H 4.893460 5.284852 6.706706 6.250340 6.912044 36 H 1.085073 2.129262 4.479734 3.912092 4.949901 37 H 4.932280 3.483301 1.080085 2.210894 2.942964 38 H 6.288388 4.840641 2.737561 2.737932 2.162506 39 H 8.220303 6.865518 5.071450 4.653380 3.404559 40 H 6.952698 6.157196 5.889952 4.632794 3.404742 41 H 4.482946 3.743091 4.034749 2.678513 2.147400 42 H 2.757025 4.152841 6.486019 6.216867 7.368769 43 H 3.078437 4.114511 6.091658 6.150605 7.438974 26 27 28 29 30 26 C 0.000000 27 C 1.385386 0.000000 28 C 2.408133 1.399822 0.000000 29 C 2.788042 2.425552 1.399146 0.000000 30 C 2.413185 2.788089 2.408063 1.385899 0.000000 31 C 3.719945 2.453926 1.435222 2.454459 3.720701 32 H 11.917338 13.233565 13.606832 12.722953 11.350004 33 H 11.059864 12.184630 12.180313 11.045896 9.797926 34 H 6.974447 8.234998 8.639561 7.887215 6.561073 35 H 8.092306 8.910253 8.700614 7.622815 6.654702 36 H 6.252724 7.322023 7.323340 6.252981 4.965659 37 H 2.922407 4.252441 5.282461 5.303142 4.303930 38 H 1.084308 2.131193 3.384785 3.872189 3.401950 39 H 2.146841 1.083962 2.157201 3.407417 3.872034 40 H 3.872137 3.407564 2.156549 1.084102 2.147521 41 H 3.392451 3.871341 3.392577 2.144818 1.083289 42 H 8.610379 9.731532 9.777437 8.709436 7.442269 43 H 8.506756 9.733092 10.015487 9.132639 7.816504 31 32 33 34 35 31 C 0.000000 32 H 15.015054 0.000000 33 H 13.469147 4.166576 0.000000 34 H 10.026921 5.510545 6.094731 0.000000 35 H 9.803945 7.939494 7.042974 4.190812 0.000000 36 H 8.641183 6.870651 4.876326 3.968666 5.143309 37 H 6.622117 9.747429 9.778890 5.010379 7.509459 38 H 4.583094 11.783477 11.264943 6.915462 8.536434 39 H 2.675187 14.050248 13.156398 9.039452 9.864156 40 H 2.676125 13.187001 11.233242 8.470171 7.713760 41 H 4.596519 10.716232 8.926914 6.124581 5.899560 42 H 11.085573 5.195095 2.573710 4.783842 6.258474 43 H 11.379130 4.813592 3.524107 4.757634 7.318534 36 37 38 39 40 36 H 0.000000 37 H 5.551970 0.000000 38 H 6.590204 2.279272 0.000000 39 H 8.311500 4.706266 2.454327 0.000000 40 H 6.584200 6.320933 4.956253 4.302473 0.000000 41 H 4.187490 4.775486 4.295797 4.955289 2.476118 42 H 2.491074 7.492343 8.823030 10.686594 8.988428 43 H 3.221127 6.969402 8.510092 10.584455 9.589870 41 42 43 41 H 0.000000 42 H 6.648779 0.000000 43 H 7.217585 1.776612 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3255869 0.0643119 0.0619246 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.5394902885 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.5053516910 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000172 0.001211 -0.000948 Rot= 1.000000 -0.000032 0.000023 0.000039 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1804 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2706 1730. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31272986 A.U. after 10 cycles NFock= 10 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 -0.000022378 -0.000042072 0.000003160 2 9 -0.000212164 -0.000123173 -0.000032831 3 9 -0.000203813 -0.000038989 0.000096389 4 8 -0.000009697 0.000020869 -0.000087262 5 1 0.000007108 0.000007399 0.000104409 6 7 0.000048681 0.000080457 -0.000361260 7 7 -0.000018959 0.000004389 0.000173635 8 7 0.000138994 -0.000154810 -0.000311929 9 7 -0.000019526 0.000025341 0.000111958 10 7 -0.000018108 0.000013195 0.000016083 11 6 0.000060163 0.000083087 0.000225653 12 6 -0.000158810 -0.000071386 0.000278284 13 6 -0.000222206 0.000059624 0.000001784 14 6 0.000250860 -0.000115685 -0.000061449 15 6 -0.000075225 0.000090400 0.000215739 16 6 -0.000083994 0.000050511 -0.000044617 17 6 0.000341640 0.000093336 0.000066848 18 6 -0.000119707 -0.000010056 -0.000043411 19 6 -0.000024723 0.000066311 0.000004003 20 6 0.000267357 -0.000000858 -0.000088559 21 6 -0.000143319 -0.000045465 -0.000081931 22 6 0.000011448 -0.000091154 -0.000010915 23 6 0.000029393 0.000081605 -0.000026836 24 6 0.000041538 0.000031492 -0.000029172 25 6 0.000004859 0.000112110 0.000008764 26 6 0.000040425 -0.000009774 -0.000088647 27 6 -0.000024094 0.000111100 0.000109515 28 6 0.000009002 -0.000094986 -0.000105990 29 6 -0.000045621 0.000077402 0.000137204 30 6 0.000002206 -0.000213549 -0.000084533 31 6 0.000011220 0.000010949 0.000045686 32 1 0.000010434 0.000015117 -0.000002447 33 1 0.000018681 -0.000012219 -0.000015578 34 1 -0.000002782 -0.000006388 -0.000023808 35 1 0.000040623 0.000005793 0.000004415 36 1 0.000005605 0.000029509 -0.000025040 37 1 0.000017926 -0.000030869 -0.000040213 38 1 -0.000003786 0.000000605 0.000005382 39 1 0.000004120 0.000002564 -0.000011763 40 1 -0.000003024 -0.000024934 -0.000010703 41 1 0.000001534 0.000019603 -0.000012490 42 1 0.000018943 0.000004054 0.000000087 43 1 0.000029171 -0.000010456 -0.000007617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361260 RMS 0.000099397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240300 RMS 0.000047367 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= -1.99D-06 DEPred=-1.83D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.0454D-01 6.9333D-02 Trust test= 1.08D+00 RLast= 2.31D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00193 0.00575 0.01051 0.01090 0.01130 Eigenvalues --- 0.01449 0.01521 0.01652 0.01683 0.01728 Eigenvalues --- 0.01788 0.01818 0.01851 0.01923 0.02096 Eigenvalues --- 0.02100 0.02109 0.02148 0.02154 0.02158 Eigenvalues --- 0.02187 0.02188 0.02212 0.02214 0.02217 Eigenvalues --- 0.02307 0.02383 0.02401 0.02477 0.02490 Eigenvalues --- 0.02526 0.02543 0.02697 0.02879 0.02937 Eigenvalues --- 0.03938 0.04657 0.05148 0.05673 0.06675 Eigenvalues --- 0.06775 0.09126 0.09276 0.10904 0.12669 Eigenvalues --- 0.12853 0.15754 0.15858 0.15974 0.15999 Eigenvalues --- 0.16000 0.16001 0.16006 0.16019 0.16231 Eigenvalues --- 0.16615 0.17560 0.17883 0.20379 0.20879 Eigenvalues --- 0.21991 0.22754 0.22947 0.23223 0.23424 Eigenvalues --- 0.23938 0.24038 0.24236 0.24396 0.24639 Eigenvalues --- 0.24925 0.24999 0.25025 0.25653 0.25959 Eigenvalues --- 0.28745 0.30023 0.30596 0.31011 0.32683 Eigenvalues --- 0.33211 0.33265 0.34149 0.34559 0.34987 Eigenvalues --- 0.35026 0.35136 0.35277 0.35332 0.35365 Eigenvalues --- 0.35420 0.35442 0.35577 0.35708 0.35813 Eigenvalues --- 0.35944 0.35951 0.36214 0.37633 0.40504 Eigenvalues --- 0.41946 0.42546 0.42868 0.45800 0.46398 Eigenvalues --- 0.46833 0.47673 0.47986 0.49299 0.49649 Eigenvalues --- 0.50290 0.51067 0.51936 0.52947 0.54196 Eigenvalues --- 0.54870 0.56699 0.57564 0.58367 0.61646 Eigenvalues --- 0.63993 0.66564 1.28517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.23385503D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29988 0.01473 -0.13343 -0.25798 -0.03095 RFO-DIIS coefs: -0.01135 0.07927 0.15335 -0.06514 -0.04838 Iteration 1 RMS(Cart)= 0.00204350 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29294 -0.00001 0.00028 -0.00017 0.00012 3.29306 R2 3.23993 -0.00003 -0.00017 0.00003 -0.00014 3.23978 R3 2.53676 0.00024 -0.00006 0.00030 0.00024 2.53700 R4 2.55238 -0.00023 0.00012 -0.00025 -0.00012 2.55226 R5 1.84825 -0.00010 -0.00051 0.00017 -0.00033 1.84792 R6 2.60052 -0.00003 0.00022 -0.00020 0.00002 2.60054 R7 2.56019 0.00005 0.00031 -0.00009 0.00023 2.56041 R8 2.49931 0.00012 0.00015 0.00013 0.00028 2.49958 R9 2.56017 -0.00020 -0.00003 -0.00013 -0.00016 2.56001 R10 2.49630 0.00001 -0.00013 0.00006 -0.00007 2.49623 R11 2.53337 -0.00012 -0.00009 -0.00013 -0.00022 2.53315 R12 2.74568 0.00002 0.00009 -0.00003 0.00006 2.74574 R13 2.45945 0.00007 0.00009 0.00001 0.00010 2.45955 R14 2.60235 -0.00008 0.00027 -0.00023 0.00004 2.60239 R15 2.19182 0.00002 0.00012 -0.00006 0.00006 2.19188 R16 2.04132 -0.00001 -0.00012 0.00008 -0.00004 2.04128 R17 2.04013 -0.00001 -0.00014 0.00009 -0.00005 2.04007 R18 2.86855 -0.00007 0.00019 -0.00024 -0.00005 2.86850 R19 2.05289 0.00001 -0.00015 0.00006 -0.00009 2.05279 R20 2.06523 0.00002 -0.00033 0.00025 -0.00008 2.06515 R21 2.97009 0.00012 0.00036 0.00054 0.00090 2.97098 R22 2.77554 0.00002 -0.00022 0.00009 -0.00012 2.77542 R23 2.79458 0.00000 -0.00041 0.00008 -0.00032 2.79426 R24 2.77607 0.00002 -0.00013 0.00016 0.00003 2.77610 R25 2.99646 -0.00005 -0.00042 -0.00017 -0.00059 2.99588 R26 2.54479 -0.00008 0.00010 -0.00013 -0.00002 2.54477 R27 2.04476 0.00000 -0.00007 0.00007 0.00000 2.04477 R28 2.73696 -0.00000 -0.00000 -0.00012 -0.00012 2.73683 R29 2.55342 0.00004 0.00024 -0.00002 0.00022 2.55365 R30 2.05718 -0.00003 -0.00008 0.00001 -0.00007 2.05711 R31 2.52610 0.00008 -0.00007 0.00014 0.00008 2.52617 R32 2.79150 -0.00000 0.00012 -0.00006 0.00006 2.79157 R33 2.05049 0.00001 -0.00015 0.00013 -0.00002 2.05047 R34 2.58402 0.00001 0.00000 -0.00001 -0.00001 2.58401 R35 2.04106 -0.00000 -0.00015 0.00010 -0.00005 2.04101 R36 2.78902 0.00002 0.00005 -0.00001 0.00004 2.78906 R37 2.64663 -0.00001 0.00017 -0.00014 0.00004 2.64667 R38 2.64588 -0.00012 0.00025 -0.00033 -0.00008 2.64580 R39 2.61800 0.00010 -0.00005 0.00017 0.00012 2.61812 R40 2.04904 -0.00000 -0.00022 0.00014 -0.00008 2.04896 R41 2.64528 -0.00008 0.00016 -0.00022 -0.00005 2.64523 R42 2.04839 -0.00001 -0.00014 0.00006 -0.00008 2.04831 R43 2.64400 -0.00004 0.00015 -0.00014 0.00001 2.64401 R44 2.71218 0.00007 -0.00025 0.00026 0.00001 2.71219 R45 2.61897 0.00012 -0.00014 0.00024 0.00010 2.61907 R46 2.04866 -0.00003 -0.00012 0.00002 -0.00009 2.04856 R47 2.04712 0.00002 -0.00013 0.00012 -0.00001 2.04711 A1 1.55417 -0.00006 0.00015 -0.00018 -0.00004 1.55413 A2 1.86494 0.00001 0.00008 0.00015 0.00023 1.86517 A3 1.79468 -0.00023 -0.00018 -0.00018 -0.00036 1.79432 A4 1.79390 -0.00011 -0.00007 -0.00008 -0.00015 1.79375 A5 1.90972 0.00011 0.00015 0.00004 0.00019 1.90991 A6 2.09608 -0.00009 -0.00041 0.00016 -0.00025 2.09583 A7 2.27722 -0.00003 0.00027 -0.00022 0.00005 2.27727 A8 1.94975 -0.00002 -0.00012 0.00004 -0.00008 1.94967 A9 2.00010 0.00016 0.00011 0.00014 0.00024 2.00035 A10 2.15911 -0.00010 0.00010 -0.00023 -0.00012 2.15898 A11 2.12397 -0.00007 -0.00021 0.00009 -0.00012 2.12386 A12 1.92634 0.00006 0.00000 0.00008 0.00008 1.92642 A13 2.21284 -0.00005 0.00032 -0.00024 0.00009 2.21292 A14 2.14400 -0.00002 -0.00033 0.00016 -0.00017 2.14384 A15 1.92495 0.00005 -0.00010 0.00024 0.00014 1.92509 A16 1.88911 0.00001 0.00040 -0.00020 0.00020 1.88931 A17 1.90584 -0.00006 0.00007 -0.00028 -0.00020 1.90563 A18 1.96100 -0.00001 0.00038 -0.00023 0.00015 1.96114 A19 1.87609 0.00001 -0.00059 0.00045 -0.00014 1.87595 A20 1.90633 -0.00000 -0.00018 0.00002 -0.00015 1.90618 A21 1.97513 -0.00002 -0.00004 0.00007 0.00003 1.97517 A22 2.00683 0.00004 -0.00030 0.00015 -0.00015 2.00667 A23 2.00774 -0.00001 -0.00006 -0.00012 -0.00018 2.00756 A24 2.11498 -0.00001 0.00016 0.00001 0.00017 2.11515 A25 2.10998 0.00004 0.00039 -0.00002 0.00037 2.11035 A26 2.02819 0.00002 -0.00019 -0.00024 -0.00043 2.02776 A27 2.16639 -0.00001 -0.00070 0.00020 -0.00050 2.16589 A28 1.95014 -0.00002 0.00004 0.00001 0.00005 1.95019 A29 2.07399 0.00002 0.00042 0.00026 0.00068 2.07468 A30 2.09358 0.00000 0.00051 -0.00020 0.00031 2.09389 A31 2.09857 0.00001 0.00045 -0.00016 0.00030 2.09887 A32 2.08228 0.00000 -0.00025 0.00017 -0.00008 2.08220 A33 2.10219 -0.00002 -0.00020 -0.00001 -0.00021 2.10198 A34 2.10915 -0.00009 0.00000 -0.00028 -0.00027 2.10888 A35 2.07550 0.00003 0.00029 -0.00003 0.00026 2.07576 A36 2.08242 0.00006 -0.00034 0.00030 -0.00004 2.08238 A37 2.03709 -0.00004 -0.00013 0.00013 -0.00000 2.03709 A38 2.06250 0.00005 0.00002 0.00011 0.00013 2.06263 A39 2.16891 -0.00002 0.00012 -0.00028 -0.00017 2.16875 A40 2.12630 -0.00002 0.00001 -0.00013 -0.00012 2.12618 A41 2.06114 0.00000 -0.00043 0.00020 -0.00023 2.06091 A42 2.11493 -0.00001 0.00007 -0.00018 -0.00011 2.11482 A43 2.10189 0.00001 0.00039 0.00001 0.00040 2.10229 A44 2.19259 0.00001 -0.00016 0.00021 0.00005 2.19264 A45 2.02820 -0.00003 -0.00039 0.00003 -0.00036 2.02783 A46 2.13047 0.00002 0.00000 0.00019 0.00019 2.13066 A47 1.92894 -0.00006 0.00005 -0.00036 -0.00031 1.92863 A48 1.94582 0.00001 0.00026 -0.00019 0.00007 1.94589 A49 1.99211 0.00004 -0.00011 0.00013 0.00002 1.99213 A50 2.19535 0.00002 -0.00023 0.00019 -0.00004 2.19530 A51 2.09561 -0.00006 0.00033 -0.00030 0.00003 2.09564 A52 1.93171 0.00006 -0.00010 0.00019 0.00009 1.93180 A53 2.10309 -0.00008 0.00006 -0.00029 -0.00023 2.10285 A54 2.24833 0.00002 0.00004 0.00010 0.00014 2.24847 A55 1.99701 -0.00002 0.00017 -0.00017 0.00001 1.99701 A56 2.07803 -0.00002 0.00009 -0.00007 0.00002 2.07805 A57 2.20811 0.00004 -0.00026 0.00023 -0.00003 2.20809 A58 2.11839 0.00003 -0.00023 0.00020 -0.00003 2.11836 A59 2.08780 -0.00001 0.00009 -0.00006 0.00003 2.08783 A60 2.07700 -0.00002 0.00014 -0.00014 -0.00000 2.07699 A61 2.10758 0.00001 -0.00008 0.00007 -0.00002 2.10757 A62 2.10224 0.00000 0.00018 -0.00010 0.00009 2.10233 A63 2.07330 -0.00001 -0.00010 0.00003 -0.00007 2.07323 A64 2.08875 0.00000 -0.00021 0.00013 -0.00008 2.08867 A65 2.09938 -0.00000 -0.00014 0.00006 -0.00009 2.09929 A66 2.09504 0.00000 0.00035 -0.00018 0.00017 2.09520 A67 2.09665 -0.00000 0.00042 -0.00025 0.00017 2.09682 A68 2.09248 0.00001 -0.00021 0.00015 -0.00006 2.09242 A69 2.09405 -0.00001 -0.00021 0.00010 -0.00011 2.09394 A70 2.08886 -0.00001 -0.00031 0.00014 -0.00017 2.08868 A71 2.09478 0.00001 0.00034 -0.00015 0.00019 2.09497 A72 2.09955 -0.00000 -0.00003 0.00001 -0.00002 2.09953 A73 2.10750 0.00003 0.00005 0.00005 0.00010 2.10760 A74 2.07948 -0.00001 0.00020 -0.00012 0.00008 2.07956 A75 2.09620 -0.00002 -0.00024 0.00006 -0.00018 2.09602 A76 3.14132 0.00001 0.00054 -0.00029 0.00026 3.14157 A77 3.14183 -0.00002 0.00007 -0.00080 -0.00072 3.14111 D1 0.00702 0.00000 0.00041 -0.00020 0.00021 0.00723 D2 3.13229 0.00001 0.00002 0.00025 0.00027 3.13256 D3 -0.00810 -0.00000 -0.00040 0.00022 -0.00018 -0.00828 D4 3.12238 0.00000 -0.00015 0.00014 -0.00001 3.12237 D5 -0.85650 0.00003 0.00178 0.00019 0.00197 -0.85453 D6 1.67683 0.00004 0.00160 0.00051 0.00211 1.67894 D7 2.90104 -0.00001 0.00123 0.00028 0.00151 2.90255 D8 -0.00786 0.00000 -0.00002 0.00018 0.00016 -0.00769 D9 3.13441 -0.00000 -0.00015 0.00000 -0.00014 3.13427 D10 0.00643 0.00000 0.00006 0.00009 0.00015 0.00658 D11 -3.13111 -0.00001 -0.00092 0.00040 -0.00052 -3.13163 D12 -0.00151 0.00001 0.00006 0.00040 0.00046 -0.00104 D13 3.12245 -0.00001 0.00027 -0.00067 -0.00040 3.12205 D14 0.00591 -0.00001 -0.00003 -0.00036 -0.00039 0.00552 D15 -3.13634 -0.00000 0.00010 -0.00019 -0.00009 -3.13643 D16 -0.00331 -0.00001 -0.00008 -0.00032 -0.00040 -0.00371 D17 3.13443 0.00000 0.00086 -0.00062 0.00024 3.13466 D18 -3.12485 0.00001 -0.00031 0.00090 0.00059 -3.12426 D19 0.01289 0.00003 0.00063 0.00059 0.00122 0.01411 D20 -0.83409 0.00000 -0.00240 -0.00004 -0.00244 -0.83652 D21 -2.98584 -0.00002 -0.00307 0.00023 -0.00284 -2.98868 D22 1.22380 0.00001 -0.00313 0.00048 -0.00265 1.22116 D23 2.28565 -0.00002 -0.00214 -0.00137 -0.00351 2.28214 D24 0.13389 -0.00004 -0.00281 -0.00109 -0.00391 0.12998 D25 -1.93965 -0.00001 -0.00288 -0.00084 -0.00372 -1.94337 D26 -0.00384 -0.00001 -0.00029 0.00012 -0.00017 -0.00401 D27 -3.13013 -0.00001 0.00008 -0.00031 -0.00023 -3.13036 D28 -0.00269 0.00000 -0.00002 0.00006 0.00003 -0.00265 D29 -3.13546 0.00001 0.00008 0.00011 0.00019 -3.13527 D30 1.17613 -0.00004 -0.00069 0.00008 -0.00061 1.17552 D31 -1.31515 -0.00007 -0.00031 -0.00032 -0.00063 -1.31578 D32 -2.62151 -0.00002 -0.00030 -0.00005 -0.00035 -2.62186 D33 -2.99774 -0.00000 0.00001 -0.00017 -0.00016 -2.99791 D34 0.79416 -0.00004 0.00039 -0.00057 -0.00018 0.79398 D35 -0.51220 0.00001 0.00040 -0.00030 0.00010 -0.51210 D36 -0.89998 -0.00001 -0.00037 0.00001 -0.00036 -0.90034 D37 2.89192 -0.00004 0.00001 -0.00039 -0.00038 2.89155 D38 1.58557 0.00001 0.00002 -0.00012 -0.00010 1.58547 D39 -0.02977 -0.00006 -0.00063 -0.00072 -0.00136 -0.03112 D40 -2.58354 -0.00003 0.00098 -0.00065 0.00033 -2.58321 D41 2.45062 -0.00005 -0.00093 -0.00034 -0.00127 2.44935 D42 -0.10315 -0.00002 0.00068 -0.00027 0.00041 -0.10274 D43 0.07709 0.00003 0.00061 0.00017 0.00077 0.07786 D44 2.67344 -0.00000 0.00005 0.00020 0.00025 2.67368 D45 -2.39710 0.00001 0.00019 0.00024 0.00043 -2.39667 D46 0.19925 -0.00002 -0.00037 0.00027 -0.00010 0.19915 D47 -2.89475 0.00001 0.00292 0.00006 0.00298 -2.89176 D48 0.26528 0.00000 0.00257 -0.00022 0.00235 0.26763 D49 -0.27007 -0.00001 0.00127 0.00008 0.00135 -0.26872 D50 2.88995 -0.00001 0.00092 -0.00021 0.00072 2.89067 D51 2.28524 0.00000 0.00295 0.00012 0.00307 2.28831 D52 -0.83792 -0.00001 0.00261 -0.00017 0.00244 -0.83548 D53 0.05340 -0.00002 -0.00386 -0.00025 -0.00410 0.04929 D54 3.08659 -0.00002 -0.00360 0.00009 -0.00350 3.08309 D55 -2.52295 -0.00001 -0.00226 -0.00010 -0.00235 -2.52530 D56 0.51024 -0.00000 -0.00200 0.00024 -0.00175 0.50849 D57 1.21232 -0.00002 -0.00393 -0.00031 -0.00424 1.20808 D58 -2.03768 -0.00002 -0.00367 0.00003 -0.00364 -2.04132 D59 -0.22493 -0.00001 -0.00044 -0.00078 -0.00122 -0.22615 D60 -2.56557 0.00001 -0.00092 -0.00024 -0.00116 -2.56673 D61 2.28168 -0.00001 0.00122 -0.00065 0.00058 2.28226 D62 -0.05895 0.00001 0.00074 -0.00011 0.00064 -0.05832 D63 3.13150 0.00000 -0.00051 0.00017 -0.00034 3.13116 D64 -0.20407 0.00000 -0.00076 0.00013 -0.00063 -0.20470 D65 -0.02874 0.00001 -0.00016 0.00046 0.00030 -0.02844 D66 2.91888 0.00001 -0.00041 0.00042 0.00001 2.91889 D67 -2.84052 -0.00003 0.00053 -0.00070 -0.00017 -2.84069 D68 0.47642 0.00000 0.00051 -0.00044 0.00007 0.47649 D69 0.49129 -0.00001 0.00080 -0.00063 0.00017 0.49146 D70 -2.47496 0.00002 0.00078 -0.00037 0.00041 -2.47455 D71 -0.25699 0.00002 -0.00165 0.00103 -0.00062 -0.25762 D72 2.69742 -0.00000 -0.00164 0.00081 -0.00084 2.69658 D73 2.77630 0.00000 0.00249 -0.00043 0.00207 2.77836 D74 -0.25351 -0.00000 0.00226 -0.00081 0.00145 -0.25206 D75 -0.05874 -0.00005 -0.00024 -0.00045 -0.00069 -0.05943 D76 3.06564 -0.00005 -0.00066 0.00004 -0.00063 3.06502 D77 1.27264 0.00004 0.00006 0.00008 0.00013 1.27277 D78 -1.88617 0.00004 -0.00036 0.00056 0.00020 -1.88597 D79 -2.67665 -0.00001 0.00046 -0.00053 -0.00007 -2.67672 D80 0.44773 -0.00001 0.00004 -0.00005 -0.00001 0.44773 D81 0.00792 -0.00000 0.00033 -0.00021 0.00012 0.00805 D82 3.13992 -0.00001 0.00022 -0.00027 -0.00004 3.13988 D83 -3.12139 -0.00000 0.00005 -0.00011 -0.00006 -3.12145 D84 0.01061 -0.00001 -0.00005 -0.00018 -0.00023 0.01038 D85 -2.95324 -0.00000 0.00027 -0.00004 0.00023 -2.95301 D86 0.18870 -0.00000 0.00016 0.00003 0.00020 0.18889 D87 0.19835 0.00000 0.00038 0.00002 0.00040 0.19875 D88 -2.94290 0.00000 0.00027 0.00010 0.00037 -2.94253 D89 -3.13235 -0.00000 -0.00013 0.00006 -0.00007 -3.13242 D90 0.02171 -0.00000 -0.00020 0.00007 -0.00014 0.02157 D91 0.00890 -0.00000 -0.00002 -0.00002 -0.00003 0.00887 D92 -3.12023 -0.00000 -0.00010 -0.00001 -0.00010 -3.12033 D93 3.13434 0.00000 0.00015 -0.00008 0.00007 3.13442 D94 -0.00629 0.00000 0.00022 -0.00006 0.00016 -0.00613 D95 -0.00691 0.00000 0.00005 -0.00000 0.00004 -0.00687 D96 3.13563 0.00000 0.00012 0.00001 0.00013 3.13576 D97 -0.00479 -0.00000 -0.00003 0.00000 -0.00003 -0.00482 D98 -3.14012 0.00000 -0.00002 0.00001 -0.00001 -3.14013 D99 3.12454 0.00000 0.00005 -0.00000 0.00004 3.12458 D100 -0.01079 0.00000 0.00006 0.00000 0.00006 -0.01073 D101 -0.00140 0.00000 0.00006 0.00003 0.00008 -0.00132 D102 -3.13972 0.00000 0.00004 0.00009 0.00012 -3.13959 D103 3.13394 0.00000 0.00004 0.00002 0.00006 3.13400 D104 -0.00437 0.00000 0.00002 0.00008 0.00010 -0.00427 D105 0.00336 -0.00000 -0.00003 -0.00004 -0.00007 0.00329 D106 -3.13998 -0.00000 -0.00004 -0.00000 -0.00004 -3.14002 D107 -3.14151 -0.00000 -0.00001 -0.00011 -0.00012 3.14156 D108 -0.00166 -0.00000 -0.00002 -0.00007 -0.00009 -0.00175 D109 0.00086 0.00000 -0.00002 0.00003 0.00001 0.00087 D110 3.14149 -0.00000 -0.00009 0.00002 -0.00008 3.14141 D111 -3.13899 -0.00000 -0.00001 -0.00001 -0.00002 -3.13901 D112 0.00164 -0.00000 -0.00008 -0.00002 -0.00010 0.00154 Item Value Threshold Converged? Maximum Force 0.000240 0.000002 NO RMS Force 0.000047 0.000001 NO Maximum Displacement 0.013584 0.000006 NO RMS Displacement 0.002044 0.000004 NO Predicted change in Energy=-1.085442D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.712516 5.249682 7.304096 2 9 0 -1.095458 8.020100 3.898916 3 9 0 3.923600 9.705291 4.018973 4 8 0 3.114698 5.635988 4.848655 5 1 0 3.285663 5.420186 3.910338 6 7 0 5.238748 7.467238 0.929811 7 7 0 4.362207 6.044454 2.439376 8 7 0 4.965028 7.083846 3.065058 9 7 0 2.060766 7.508977 8.470360 10 7 0 -0.522952 9.402992 15.382535 11 6 0 4.550563 6.323448 1.162040 12 6 0 5.476957 7.918975 2.149969 13 6 0 4.957346 7.164228 4.515796 14 6 0 3.556685 6.923713 5.049138 15 6 0 2.445028 8.030668 4.946124 16 6 0 1.084480 7.559610 4.609309 17 6 0 0.140070 8.436583 4.218881 18 6 0 0.382593 9.855870 4.374740 19 6 0 1.671696 10.259555 4.338049 20 6 0 2.684579 9.395472 4.458239 21 6 0 3.109038 7.546264 6.301770 22 6 0 2.328022 6.878896 7.363303 23 6 0 1.054982 5.471684 8.871769 24 6 0 1.338829 6.724047 9.341662 25 6 0 0.940147 7.283080 10.648119 26 6 0 0.405912 6.470892 11.656339 27 6 0 0.025850 7.011033 12.874234 28 6 0 0.182462 8.383121 13.102862 29 6 0 0.721687 9.204272 12.106585 30 6 0 1.096132 8.653035 10.891352 31 6 0 -0.207434 8.947130 14.363715 32 1 0 4.178284 5.678573 0.379497 33 1 0 6.000904 8.825489 2.412958 34 1 0 0.852159 6.506362 4.695991 35 1 0 -0.449672 10.489571 4.675995 36 1 0 3.751646 8.320428 6.708075 37 1 0 0.494938 4.680506 9.348119 38 1 0 0.293144 5.403840 11.500424 39 1 0 -0.385503 6.375104 13.649647 40 1 0 0.843566 10.266402 12.286013 41 1 0 1.514181 9.282526 10.115156 42 1 0 5.348532 8.135571 4.804749 43 1 0 5.602383 6.381293 4.922265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.211064 0.000000 3 F 5.960988 5.295775 0.000000 4 O 2.853863 4.930660 4.231067 0.000000 5 H 3.744523 5.094497 4.333692 0.977875 0.000000 6 N 7.614682 7.017365 4.035024 4.818963 4.109563 7 N 5.596251 5.984943 4.011139 2.743675 1.926756 8 N 5.649109 6.188811 2.977667 2.949785 2.510484 9 N 2.566294 5.578629 5.301773 4.211367 5.163064 10 N 9.354597 11.580746 12.206300 11.763734 12.727120 11 C 6.850718 6.499744 4.471243 4.015650 3.157372 12 C 6.918177 6.801888 3.016127 4.251495 3.760933 13 C 4.687112 6.144062 2.787915 2.416954 2.490539 14 C 3.359788 4.916046 2.988820 1.376148 1.905495 15 C 3.718937 3.692127 2.418708 2.488464 2.931576 16 C 3.604452 2.338555 3.607361 2.807026 3.148158 17 C 4.706110 1.342522 3.995584 4.133807 4.369050 18 C 5.618433 2.404391 3.562019 5.049396 5.321539 19 C 5.822193 3.586801 2.340960 4.870353 5.119308 20 C 5.121658 4.061179 1.350598 3.804096 4.057634 21 C 2.868662 4.865801 3.245931 2.400152 3.204739 22 C 1.742611 5.002454 4.660357 2.913269 3.868835 23 C 1.714420 5.987327 7.049967 4.522706 5.440073 24 C 2.542651 6.101556 6.625698 4.952241 5.915192 25 C 3.989205 7.087921 7.662485 6.409007 7.373569 26 C 4.705379 8.051818 9.009153 7.374222 8.330515 27 C 6.080596 9.101202 10.043263 8.708711 9.669985 28 C 6.766476 9.299328 9.912683 9.180233 10.144522 29 C 6.299558 8.489412 8.712791 8.434257 9.384655 30 C 4.983087 7.355123 7.505425 7.049210 7.998745 31 C 8.197290 10.543245 11.164853 10.608327 11.572129 32 H 7.363018 6.758803 5.433702 4.594171 3.651079 33 H 7.422930 7.294867 2.769211 4.943250 4.605515 34 H 3.020210 2.592285 4.486118 2.428979 2.778304 35 H 6.248073 2.668180 4.491356 6.024269 6.343313 36 H 3.734003 5.610348 3.029634 3.327066 4.056585 37 H 2.446321 6.586050 8.087273 5.293511 6.156682 38 H 4.432556 8.158184 9.362414 7.229183 8.158728 39 H 6.777483 9.913970 11.063833 9.500271 10.451960 40 H 7.123346 8.896577 8.839989 9.050584 9.980059 41 H 4.919881 6.858978 6.568674 6.602645 7.520345 42 H 5.272163 6.508370 2.260951 3.352590 3.525439 43 H 4.699438 6.970940 3.831868 2.597975 2.704610 6 7 8 9 10 6 N 0.000000 7 N 2.251982 0.000000 8 N 2.186594 1.354698 0.000000 9 N 8.182983 6.619232 6.150834 0.000000 10 N 15.678826 14.236219 13.682711 7.618468 0.000000 11 C 1.354911 1.320947 2.090805 7.811281 15.409303 12 C 1.322723 2.200057 1.340485 7.196236 14.604863 13 C 3.609750 2.433024 1.452984 4.914022 12.374641 14 C 4.482590 2.869290 2.438369 3.779559 11.382853 15 C 4.924743 3.728862 3.284095 3.583303 10.936674 16 C 5.550242 4.212814 4.203536 3.982890 11.047366 17 C 6.144439 5.168691 5.142122 4.756532 11.225004 18 C 6.415243 5.840365 5.513447 5.009818 11.054260 19 C 5.668949 5.348914 4.748859 4.979262 11.292956 20 C 4.763578 4.256708 3.533414 4.477178 11.385453 21 C 5.779261 4.329429 3.759632 2.408952 9.954852 22 C 7.085782 5.392520 5.046852 1.301539 8.877341 23 C 9.195697 7.255446 7.183691 2.307226 7.767569 24 C 9.301663 7.565991 7.257722 1.377125 6.865502 25 C 10.628142 8.979318 8.587326 2.459563 5.389748 26 C 11.807092 10.039250 9.745325 3.737195 4.831618 27 C 13.040386 11.341276 10.982746 4.876775 3.509163 28 C 13.213177 11.689721 11.194577 5.074665 2.595121 29 C 12.179548 10.802443 10.210355 4.229573 3.510052 30 C 10.853556 9.429096 8.870264 2.846153 4.832659 31 C 14.571231 13.095687 12.565263 6.476469 1.159894 32 H 2.150989 2.100190 3.131453 8.561328 16.157478 33 H 2.150687 3.228030 2.128754 7.345068 14.529423 34 H 5.860850 4.198346 4.461964 4.088011 11.157222 35 H 7.451611 6.922118 6.596442 5.439067 10.761786 36 H 6.027250 4.875924 4.033981 2.573554 9.730899 37 H 10.056715 8.034106 8.076794 3.350004 7.729952 38 H 11.851349 9.953404 9.787968 4.091134 5.632941 39 H 13.950598 12.178681 11.881246 5.839085 3.491403 40 H 12.494650 11.276611 10.589670 4.862527 3.493036 41 H 10.076618 8.804202 8.151467 2.479835 5.648867 42 H 3.933684 3.307658 2.068750 4.963742 12.164302 43 H 4.153456 2.795753 2.085430 5.138453 12.492703 11 12 13 14 15 11 C 0.000000 12 C 2.092824 0.000000 13 C 3.481388 2.537081 0.000000 14 C 4.056802 3.617067 1.517944 0.000000 15 C 4.654801 4.125961 2.692145 1.572177 0.000000 16 C 5.042370 5.046915 3.894119 2.590292 1.478659 17 C 5.767328 5.747232 4.991312 3.827709 2.450812 18 C 6.338093 5.886741 5.309727 4.373467 2.812735 19 C 5.819608 4.974537 4.517537 3.897008 2.436336 20 C 4.876900 3.912228 3.185472 2.686879 1.469049 21 C 5.476322 4.794101 2.598441 1.468688 1.585349 22 C 6.610891 6.178707 3.886265 2.620493 2.680117 23 C 8.507909 8.409857 6.088321 4.793685 4.887874 24 C 8.796700 8.382864 6.047843 4.835753 4.717169 25 C 10.195180 9.654303 7.331944 6.190638 5.944434 26 C 11.284068 10.871225 8.496095 7.333998 7.184559 27 C 12.574629 12.064360 9.706008 8.585251 8.351467 28 C 12.880442 12.174275 9.900652 8.853119 8.472060 29 C 11.947489 11.108500 8.928754 7.940133 7.457845 30 C 10.583930 9.805216 7.600871 6.570870 6.128017 31 C 14.276080 13.510922 11.262114 10.248129 9.826824 32 H 1.080199 3.136961 4.463528 4.872608 5.421311 33 H 3.150951 1.079561 2.875888 4.066990 4.437671 34 H 5.118639 5.465022 4.161469 2.759231 2.218853 35 H 7.396405 6.936404 6.349757 5.376381 3.807685 36 H 5.948504 4.890214 2.756193 2.177360 2.212619 37 H 9.282200 9.333893 7.030882 5.734763 5.865492 38 H 11.218444 10.983116 8.581304 7.387814 7.381712 39 H 13.427872 12.999791 10.611125 9.476844 9.300758 40 H 12.370590 11.389386 9.323247 8.420626 7.838186 41 H 9.906263 9.000393 6.906186 5.949820 5.399307 42 H 4.146068 2.666696 1.086291 2.176934 2.908836 43 H 3.904992 3.172669 1.092829 2.120188 3.562288 16 17 18 19 20 16 C 0.000000 17 C 1.346635 0.000000 18 C 2.412567 1.448270 0.000000 19 C 2.776348 2.383969 1.351331 0.000000 20 C 2.439986 2.729705 2.349060 1.336794 0.000000 21 C 2.638833 3.734416 4.059708 3.644736 2.645438 22 C 3.097459 4.135325 4.645275 4.583861 3.860011 23 C 4.746459 5.592589 6.316365 6.622587 6.126251 24 C 4.812278 5.532873 5.949203 6.135695 5.726724 25 C 6.046861 6.580713 6.803337 7.015094 6.769036 26 C 7.162848 7.697428 8.029963 8.337479 8.096798 27 C 8.350486 8.772706 8.970048 9.280526 9.142393 28 C 8.580923 8.884243 8.853765 9.086296 9.056210 29 C 7.684118 7.946288 7.766659 7.897233 7.898525 30 C 6.376502 6.744091 6.664996 6.771850 6.667782 31 C 9.936936 10.163615 10.047565 10.284336 10.328756 32 H 5.567876 6.217288 6.915132 6.552749 5.716873 33 H 5.531513 6.145078 6.039511 4.950208 3.937774 34 H 1.082043 2.111979 3.397484 3.858266 3.429467 35 H 3.307982 2.184379 1.088575 2.160397 3.326861 36 H 3.478138 4.387831 4.376363 3.701814 2.712215 37 H 5.576120 6.367348 7.178545 7.590214 7.136971 38 H 7.263678 7.889349 8.402615 8.762305 8.440643 39 H 9.235346 9.667743 9.936277 10.296936 10.150370 40 H 8.143497 8.301913 7.935318 7.990993 8.088380 41 H 5.785104 6.113089 5.878911 5.861260 5.777828 42 H 4.307212 5.249946 5.273035 4.271796 2.967165 43 H 4.679510 5.878420 6.294337 5.552704 4.220684 21 22 23 24 25 21 C 0.000000 22 C 1.477234 0.000000 23 C 3.889464 2.424117 0.000000 24 C 3.612565 2.217292 1.367400 0.000000 25 C 4.864576 3.588812 2.539638 1.475905 0.000000 26 C 6.093827 4.721348 3.028785 2.508417 1.400559 27 C 7.279409 5.973927 4.410038 3.779595 2.421887 28 C 7.451176 6.309410 5.209597 4.270402 2.794627 29 C 6.491865 5.521449 4.950488 3.765260 2.421947 30 C 5.132348 4.136695 3.768475 2.486250 1.400097 31 C 8.829291 7.727347 6.620717 5.705615 4.229853 32 H 6.301181 7.323784 9.050774 9.459172 10.885981 33 H 5.012201 6.464148 8.799227 8.611501 9.788165 34 H 2.958619 3.071076 4.306834 4.676162 6.003237 35 H 4.895980 5.289063 6.711758 6.256705 6.919498 36 H 1.085062 2.129330 4.479835 3.912276 4.950209 37 H 4.932173 3.483189 1.080056 2.210939 2.943060 38 H 6.288501 4.840691 2.737668 2.738003 2.162541 39 H 8.220385 6.865503 5.071418 4.653366 3.404547 40 H 6.952890 6.157262 5.889913 4.632793 3.404737 41 H 4.483312 3.743323 4.034773 2.678592 2.147405 42 H 2.757478 4.153181 6.486256 6.217210 7.369231 43 H 3.078467 4.114331 6.091373 6.150320 7.438754 26 27 28 29 30 26 C 0.000000 27 C 1.385448 0.000000 28 C 2.408107 1.399794 0.000000 29 C 2.788155 2.425649 1.399151 0.000000 30 C 2.413164 2.788099 2.407992 1.385952 0.000000 31 C 3.719924 2.453864 1.435227 2.454389 3.720629 32 H 11.917455 13.233919 13.607542 12.724119 11.351044 33 H 11.058398 12.183260 12.178834 11.044456 9.796412 34 H 6.974729 8.235359 8.639803 7.887499 6.561267 35 H 8.099816 8.918379 8.709123 7.631366 6.662810 36 H 6.253003 7.322403 7.323681 6.253458 4.966104 37 H 2.922548 4.252633 5.282527 5.303302 4.303951 38 H 1.084263 2.131167 3.384697 3.872257 3.401916 39 H 2.146809 1.083920 2.157241 3.407507 3.872003 40 H 3.872200 3.407652 2.156629 1.084052 2.147515 41 H 3.392461 3.871346 3.392461 2.144751 1.083284 42 H 8.610746 9.732015 9.777946 8.710144 7.442944 43 H 8.506415 9.732836 10.015239 9.132625 7.816464 31 32 33 34 35 31 C 0.000000 32 H 15.015870 0.000000 33 H 13.467697 4.166532 0.000000 34 H 10.027212 5.511848 6.090991 0.000000 35 H 9.812733 7.938739 7.035655 4.190599 0.000000 36 H 8.641522 6.871123 4.874657 3.968167 5.146417 37 H 6.622206 9.746762 9.777167 5.010354 7.514404 38 H 4.583004 11.783243 11.263581 6.915805 8.543376 39 H 2.675242 14.050274 13.154990 9.039745 9.872153 40 H 2.676178 13.188391 11.231722 8.470325 7.722347 41 H 4.596379 10.717695 8.925437 6.124762 5.907466 42 H 11.086082 5.195111 2.573372 4.783673 6.259159 43 H 11.378861 4.812340 3.525555 4.757254 7.318877 36 37 38 39 40 36 H 0.000000 37 H 5.552028 0.000000 38 H 6.590473 2.279550 0.000000 39 H 8.311782 4.706377 2.454196 0.000000 40 H 6.584613 6.320997 4.956272 4.302594 0.000000 41 H 4.188088 4.775541 4.295824 4.955253 2.475956 42 H 2.491358 7.492467 8.823342 10.686937 8.989130 43 H 3.220961 6.968992 8.509736 10.584045 9.589848 41 42 43 41 H 0.000000 42 H 6.649675 0.000000 43 H 7.217802 1.776441 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3254998 0.0643034 0.0619167 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4206146901 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3864801527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.001188 0.001333 -0.000939 Rot= 1.000000 -0.000032 0.000013 0.000058 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2303 1548. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2506 1731. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273130 A.U. after 9 cycles NFock= 9 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 -0.000005715 0.000011065 -0.000028367 2 9 -0.000136696 -0.000069894 -0.000015747 3 9 -0.000126828 -0.000014478 0.000047745 4 8 0.000001638 0.000103516 0.000043376 5 1 0.000023807 -0.000036340 -0.000043541 6 7 0.000011024 -0.000005420 -0.000141282 7 7 0.000013238 -0.000025218 0.000122777 8 7 0.000074774 -0.000113689 -0.000115516 9 7 -0.000030216 -0.000022179 0.000054817 10 7 0.000025051 -0.000029934 -0.000038113 11 6 0.000029942 0.000135068 0.000088649 12 6 -0.000082758 -0.000050398 0.000118384 13 6 -0.000193052 0.000041443 -0.000007526 14 6 0.000163905 -0.000151276 -0.000054175 15 6 -0.000057075 0.000119426 0.000120164 16 6 -0.000071874 -0.000033471 -0.000036759 17 6 0.000241302 0.000103907 0.000063867 18 6 -0.000043388 -0.000070742 -0.000062631 19 6 -0.000058835 0.000075465 0.000051571 20 6 0.000189249 -0.000015768 -0.000063583 21 6 -0.000106884 -0.000028016 -0.000038927 22 6 0.000012822 -0.000088088 0.000022980 23 6 0.000036774 0.000067201 -0.000008052 24 6 0.000030587 0.000049587 -0.000026607 25 6 0.000004159 0.000064136 0.000015238 26 6 0.000024737 0.000048914 -0.000046302 27 6 0.000016930 0.000090192 0.000004517 28 6 0.000019909 -0.000059073 -0.000047377 29 6 -0.000037122 -0.000030473 0.000079599 30 6 -0.000005600 -0.000139317 -0.000053973 31 6 -0.000057846 0.000069004 0.000094740 32 1 0.000007841 0.000005531 -0.000020851 33 1 0.000015164 0.000015119 -0.000029339 34 1 -0.000008355 -0.000009371 -0.000018094 35 1 0.000013520 0.000020036 -0.000005575 36 1 0.000006775 0.000038931 0.000001518 37 1 0.000001978 -0.000034244 -0.000012774 38 1 0.000000351 -0.000029546 -0.000007905 39 1 -0.000006003 -0.000001476 0.000016722 40 1 -0.000004188 0.000003074 0.000006117 41 1 0.000009900 0.000011280 -0.000024099 42 1 0.000011295 0.000021186 -0.000002528 43 1 0.000045762 -0.000035672 -0.000003141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241302 RMS 0.000066405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150242 RMS 0.000031803 Search for a local minimum. Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.43D-06 DEPred=-1.09D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-02 DXNew= 5.0454D-01 4.2644D-02 Trust test= 1.32D+00 RLast= 1.42D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00163 0.00521 0.01044 0.01090 0.01114 Eigenvalues --- 0.01449 0.01509 0.01625 0.01656 0.01788 Eigenvalues --- 0.01808 0.01844 0.01880 0.01916 0.02091 Eigenvalues --- 0.02103 0.02113 0.02149 0.02156 0.02159 Eigenvalues --- 0.02187 0.02187 0.02212 0.02214 0.02217 Eigenvalues --- 0.02308 0.02373 0.02396 0.02474 0.02492 Eigenvalues --- 0.02514 0.02554 0.02724 0.02874 0.03003 Eigenvalues --- 0.04001 0.04673 0.05163 0.05664 0.06572 Eigenvalues --- 0.07008 0.08954 0.09189 0.10961 0.12409 Eigenvalues --- 0.12881 0.15642 0.15858 0.15976 0.15999 Eigenvalues --- 0.16000 0.16001 0.16006 0.16032 0.16354 Eigenvalues --- 0.16570 0.17609 0.17860 0.20468 0.20891 Eigenvalues --- 0.21998 0.22715 0.22958 0.23279 0.23422 Eigenvalues --- 0.23977 0.24066 0.24270 0.24396 0.24648 Eigenvalues --- 0.24889 0.25000 0.25034 0.25713 0.26313 Eigenvalues --- 0.28526 0.30097 0.30683 0.31170 0.31544 Eigenvalues --- 0.32722 0.33358 0.34063 0.34586 0.34983 Eigenvalues --- 0.35040 0.35104 0.35229 0.35314 0.35360 Eigenvalues --- 0.35404 0.35432 0.35573 0.35698 0.35812 Eigenvalues --- 0.35928 0.35969 0.36610 0.37754 0.40425 Eigenvalues --- 0.41943 0.42543 0.43405 0.45754 0.46369 Eigenvalues --- 0.46787 0.46973 0.47999 0.49030 0.49354 Eigenvalues --- 0.50467 0.50867 0.51741 0.52517 0.54217 Eigenvalues --- 0.54832 0.56525 0.57954 0.58412 0.61880 Eigenvalues --- 0.62801 0.64928 1.29415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.79752409D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60501 0.18337 -0.88990 -0.24934 0.33935 RFO-DIIS coefs: 0.02236 0.04604 0.01979 -0.09480 0.01811 Iteration 1 RMS(Cart)= 0.00234033 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29306 -0.00005 0.00015 -0.00022 -0.00006 3.29299 R2 3.23978 0.00001 -0.00024 0.00017 -0.00007 3.23971 R3 2.53700 0.00015 0.00049 -0.00013 0.00036 2.53736 R4 2.55226 -0.00013 -0.00034 0.00016 -0.00018 2.55208 R5 1.84792 0.00005 -0.00055 0.00044 -0.00011 1.84781 R6 2.60054 -0.00007 0.00002 -0.00019 -0.00017 2.60037 R7 2.56041 -0.00004 0.00035 -0.00026 0.00009 2.56050 R8 2.49958 0.00003 0.00056 -0.00034 0.00021 2.49980 R9 2.56001 -0.00010 -0.00030 0.00011 -0.00019 2.55982 R10 2.49623 0.00004 -0.00009 0.00009 0.00000 2.49623 R11 2.53315 -0.00004 -0.00044 0.00026 -0.00018 2.53297 R12 2.74574 -0.00002 0.00015 -0.00017 -0.00002 2.74572 R13 2.45955 0.00001 0.00021 -0.00016 0.00005 2.45960 R14 2.60239 -0.00009 -0.00000 -0.00007 -0.00007 2.60232 R15 2.19188 -0.00005 0.00011 -0.00011 0.00000 2.19188 R16 2.04128 0.00001 -0.00005 0.00005 -0.00000 2.04128 R17 2.04007 0.00001 -0.00008 0.00006 -0.00001 2.04006 R18 2.86850 -0.00007 -0.00011 -0.00011 -0.00022 2.86828 R19 2.05279 0.00002 -0.00014 0.00008 -0.00006 2.05274 R20 2.06515 0.00005 -0.00011 0.00016 0.00004 2.06519 R21 2.97098 0.00009 0.00136 0.00003 0.00139 2.97238 R22 2.77542 0.00003 -0.00021 0.00004 -0.00017 2.77524 R23 2.79426 0.00003 -0.00053 0.00017 -0.00036 2.79390 R24 2.77610 0.00003 -0.00013 0.00008 -0.00005 2.77605 R25 2.99588 -0.00002 -0.00055 0.00003 -0.00052 2.99536 R26 2.54477 -0.00005 -0.00009 0.00008 -0.00001 2.54476 R27 2.04477 0.00001 -0.00000 0.00002 0.00001 2.04478 R28 2.73683 -0.00004 -0.00024 -0.00013 -0.00037 2.73647 R29 2.55365 -0.00000 0.00045 -0.00012 0.00034 2.55398 R30 2.05711 -0.00000 -0.00012 0.00010 -0.00001 2.05709 R31 2.52617 0.00007 0.00030 -0.00002 0.00028 2.52646 R32 2.79157 -0.00002 0.00009 -0.00008 0.00001 2.79158 R33 2.05047 0.00003 -0.00005 0.00010 0.00005 2.05052 R34 2.58401 0.00001 0.00001 -0.00002 -0.00000 2.58401 R35 2.04101 0.00002 -0.00011 0.00012 0.00001 2.04102 R36 2.78906 0.00000 0.00009 -0.00007 0.00002 2.78908 R37 2.64667 -0.00003 0.00007 -0.00009 -0.00002 2.64665 R38 2.64580 -0.00010 -0.00018 0.00001 -0.00017 2.64563 R39 2.61812 0.00005 0.00023 -0.00013 0.00011 2.61822 R40 2.04896 0.00003 -0.00015 0.00016 0.00001 2.04897 R41 2.64523 -0.00007 -0.00012 0.00001 -0.00010 2.64512 R42 2.04831 0.00001 -0.00014 0.00013 -0.00002 2.04830 R43 2.64401 -0.00005 -0.00000 -0.00006 -0.00006 2.64396 R44 2.71219 0.00007 0.00003 0.00010 0.00013 2.71231 R45 2.61907 0.00008 0.00021 -0.00008 0.00014 2.61921 R46 2.04856 0.00000 -0.00017 0.00013 -0.00004 2.04852 R47 2.04711 0.00003 -0.00002 0.00006 0.00004 2.04715 A1 1.55413 -0.00005 -0.00012 0.00006 -0.00006 1.55407 A2 1.86517 0.00004 0.00037 0.00004 0.00041 1.86559 A3 1.79432 -0.00010 -0.00055 0.00017 -0.00037 1.79395 A4 1.79375 -0.00007 -0.00011 -0.00018 -0.00029 1.79347 A5 1.90991 0.00005 0.00024 0.00001 0.00025 1.91015 A6 2.09583 -0.00004 -0.00016 -0.00009 -0.00025 2.09558 A7 2.27727 -0.00001 -0.00010 0.00007 -0.00003 2.27724 A8 1.94967 0.00000 -0.00016 0.00012 -0.00003 1.94963 A9 2.00035 0.00009 0.00026 0.00009 0.00035 2.00070 A10 2.15898 -0.00006 -0.00012 -0.00015 -0.00027 2.15872 A11 2.12386 -0.00002 -0.00014 0.00005 -0.00009 2.12377 A12 1.92642 0.00003 0.00015 -0.00009 0.00006 1.92648 A13 2.21292 -0.00005 0.00015 -0.00026 -0.00011 2.21281 A14 2.14384 0.00002 -0.00030 0.00035 0.00005 2.14388 A15 1.92509 0.00001 0.00020 -0.00021 -0.00002 1.92507 A16 1.88931 0.00001 0.00022 -0.00009 0.00013 1.88944 A17 1.90563 -0.00004 -0.00023 -0.00002 -0.00024 1.90539 A18 1.96114 -0.00001 0.00007 0.00010 0.00017 1.96131 A19 1.87595 0.00002 -0.00003 0.00005 0.00002 1.87597 A20 1.90618 -0.00000 -0.00025 0.00017 -0.00008 1.90610 A21 1.97517 -0.00002 0.00019 -0.00016 0.00003 1.97520 A22 2.00667 0.00003 -0.00024 0.00006 -0.00018 2.00650 A23 2.00756 0.00001 -0.00010 -0.00003 -0.00012 2.00743 A24 2.11515 -0.00000 -0.00001 0.00008 0.00007 2.11522 A25 2.11035 0.00002 0.00036 0.00014 0.00050 2.11085 A26 2.02776 -0.00001 -0.00044 -0.00030 -0.00074 2.02702 A27 2.16589 0.00000 -0.00059 0.00022 -0.00037 2.16552 A28 1.95019 -0.00000 0.00006 0.00017 0.00023 1.95042 A29 2.07468 0.00001 0.00077 0.00004 0.00080 2.07548 A30 2.09389 -0.00001 0.00039 -0.00024 0.00014 2.09403 A31 2.09887 -0.00003 0.00030 -0.00020 0.00009 2.09896 A32 2.08220 0.00003 -0.00007 0.00017 0.00010 2.08230 A33 2.10198 0.00000 -0.00021 0.00002 -0.00018 2.10179 A34 2.10888 -0.00006 -0.00049 0.00010 -0.00039 2.10849 A35 2.07576 -0.00000 0.00032 -0.00018 0.00014 2.07590 A36 2.08238 0.00006 0.00008 0.00012 0.00020 2.08258 A37 2.03709 0.00000 0.00018 0.00018 0.00036 2.03745 A38 2.06263 0.00002 0.00014 -0.00008 0.00005 2.06268 A39 2.16875 -0.00003 -0.00030 -0.00011 -0.00042 2.16833 A40 2.12618 -0.00002 -0.00062 0.00008 -0.00053 2.12564 A41 2.06091 0.00002 -0.00032 0.00008 -0.00024 2.06066 A42 2.11482 -0.00002 -0.00036 0.00009 -0.00027 2.11454 A43 2.10229 -0.00001 0.00079 -0.00016 0.00062 2.10291 A44 2.19264 -0.00000 0.00016 -0.00004 0.00012 2.19276 A45 2.02783 -0.00000 -0.00046 0.00012 -0.00034 2.02749 A46 2.13066 0.00002 0.00011 0.00012 0.00022 2.13089 A47 1.92863 -0.00003 -0.00055 0.00006 -0.00049 1.92814 A48 1.94589 -0.00000 0.00014 -0.00014 -0.00000 1.94589 A49 1.99213 0.00003 0.00009 -0.00004 0.00005 1.99218 A50 2.19530 0.00003 -0.00004 0.00008 0.00004 2.19535 A51 2.09564 -0.00006 -0.00005 -0.00004 -0.00009 2.09555 A52 1.93180 0.00003 0.00021 -0.00013 0.00008 1.93188 A53 2.10285 -0.00005 -0.00047 0.00020 -0.00027 2.10258 A54 2.24847 0.00001 0.00026 -0.00006 0.00019 2.24867 A55 1.99701 -0.00003 -0.00003 -0.00002 -0.00004 1.99697 A56 2.07805 -0.00002 0.00004 -0.00006 -0.00002 2.07803 A57 2.20809 0.00004 -0.00002 0.00007 0.00006 2.20814 A58 2.11836 0.00003 -0.00001 0.00004 0.00003 2.11839 A59 2.08783 -0.00001 0.00005 -0.00005 -0.00000 2.08783 A60 2.07699 -0.00002 -0.00003 0.00001 -0.00003 2.07697 A61 2.10757 0.00001 -0.00001 0.00000 -0.00000 2.10756 A62 2.10233 -0.00001 0.00013 -0.00009 0.00004 2.10237 A63 2.07323 -0.00000 -0.00013 0.00009 -0.00004 2.07319 A64 2.08867 0.00002 -0.00013 0.00012 -0.00000 2.08867 A65 2.09929 0.00000 -0.00013 0.00007 -0.00005 2.09924 A66 2.09520 -0.00002 0.00026 -0.00020 0.00006 2.09526 A67 2.09682 -0.00004 0.00026 -0.00023 0.00003 2.09685 A68 2.09242 0.00003 -0.00009 0.00011 0.00002 2.09244 A69 2.09394 0.00001 -0.00017 0.00012 -0.00006 2.09389 A70 2.08868 0.00002 -0.00028 0.00021 -0.00007 2.08861 A71 2.09497 -0.00002 0.00031 -0.00022 0.00010 2.09506 A72 2.09953 -0.00000 -0.00003 0.00000 -0.00003 2.09951 A73 2.10760 0.00001 0.00019 -0.00012 0.00007 2.10767 A74 2.07956 -0.00001 0.00011 -0.00006 0.00005 2.07962 A75 2.09602 0.00000 -0.00030 0.00017 -0.00012 2.09589 A76 3.14157 -0.00001 0.00028 -0.00024 0.00004 3.14161 A77 3.14111 0.00003 0.00005 0.00039 0.00044 3.14156 D1 0.00723 -0.00001 -0.00003 0.00013 0.00009 0.00732 D2 3.13256 -0.00000 0.00030 -0.00003 0.00026 3.13282 D3 -0.00828 0.00001 0.00005 -0.00011 -0.00007 -0.00835 D4 3.12237 0.00000 0.00007 0.00000 0.00008 3.12245 D5 -0.85453 0.00002 0.00209 0.00021 0.00230 -0.85222 D6 1.67894 0.00003 0.00200 0.00021 0.00221 1.68115 D7 2.90255 -0.00001 0.00132 0.00022 0.00154 2.90409 D8 -0.00769 -0.00001 0.00001 -0.00043 -0.00042 -0.00812 D9 3.13427 0.00000 -0.00010 0.00007 -0.00003 3.13424 D10 0.00658 0.00001 0.00016 0.00028 0.00044 0.00702 D11 -3.13163 0.00001 -0.00073 0.00077 0.00004 -3.13159 D12 -0.00104 -0.00001 0.00026 -0.00019 0.00007 -0.00098 D13 3.12205 -0.00003 -0.00073 -0.00071 -0.00144 3.12061 D14 0.00552 0.00001 -0.00017 0.00039 0.00023 0.00575 D15 -3.13643 -0.00000 -0.00006 -0.00010 -0.00016 -3.13659 D16 -0.00371 0.00000 -0.00028 -0.00006 -0.00034 -0.00405 D17 3.13466 0.00000 0.00057 -0.00053 0.00004 3.13471 D18 -3.12426 0.00002 0.00084 0.00053 0.00138 -3.12288 D19 0.01411 0.00002 0.00169 0.00007 0.00176 0.01587 D20 -0.83652 -0.00000 -0.00231 0.00013 -0.00218 -0.83870 D21 -2.98868 -0.00000 -0.00267 0.00021 -0.00246 -2.99114 D22 1.22116 0.00001 -0.00237 0.00006 -0.00230 1.21885 D23 2.28214 -0.00002 -0.00353 -0.00051 -0.00404 2.27809 D24 0.12998 -0.00002 -0.00389 -0.00044 -0.00433 0.12565 D25 -1.94337 -0.00001 -0.00359 -0.00058 -0.00417 -1.94754 D26 -0.00401 0.00000 0.00001 -0.00010 -0.00009 -0.00410 D27 -3.13036 -0.00000 -0.00030 0.00005 -0.00025 -3.13061 D28 -0.00265 0.00000 0.00003 0.00001 0.00004 -0.00261 D29 -3.13527 0.00000 0.00028 -0.00007 0.00020 -3.13507 D30 1.17552 -0.00002 -0.00056 0.00010 -0.00047 1.17505 D31 -1.31578 -0.00004 -0.00038 0.00011 -0.00028 -1.31606 D32 -2.62186 -0.00000 0.00008 0.00001 0.00009 -2.62177 D33 -2.99791 -0.00001 -0.00010 -0.00010 -0.00020 -2.99811 D34 0.79398 -0.00003 0.00008 -0.00009 -0.00001 0.79397 D35 -0.51210 0.00001 0.00055 -0.00019 0.00036 -0.51174 D36 -0.90034 0.00000 -0.00039 0.00021 -0.00018 -0.90052 D37 2.89155 -0.00002 -0.00021 0.00022 0.00001 2.89156 D38 1.58547 0.00002 0.00026 0.00012 0.00038 1.58585 D39 -0.03112 -0.00003 -0.00132 -0.00027 -0.00160 -0.03272 D40 -2.58321 -0.00003 0.00052 -0.00049 0.00004 -2.58317 D41 2.44935 -0.00003 -0.00135 -0.00036 -0.00172 2.44763 D42 -0.10274 -0.00002 0.00049 -0.00058 -0.00008 -0.10282 D43 0.07786 0.00002 0.00090 0.00007 0.00098 0.07884 D44 2.67368 0.00000 0.00058 -0.00010 0.00048 2.67416 D45 -2.39667 0.00002 0.00014 0.00021 0.00035 -2.39632 D46 0.19915 -0.00001 -0.00018 0.00003 -0.00015 0.19900 D47 -2.89176 0.00000 0.00355 -0.00016 0.00340 -2.88837 D48 0.26763 -0.00000 0.00270 0.00000 0.00270 0.27033 D49 -0.26872 -0.00000 0.00174 0.00007 0.00181 -0.26692 D50 2.89067 -0.00001 0.00089 0.00023 0.00112 2.89178 D51 2.28831 0.00000 0.00376 -0.00006 0.00370 2.29202 D52 -0.83548 -0.00000 0.00292 0.00010 0.00301 -0.83247 D53 0.04929 -0.00001 -0.00496 0.00008 -0.00488 0.04441 D54 3.08309 -0.00001 -0.00393 0.00012 -0.00381 3.07928 D55 -2.52530 -0.00000 -0.00304 0.00001 -0.00304 -2.52833 D56 0.50849 0.00000 -0.00201 0.00005 -0.00196 0.50653 D57 1.20808 -0.00001 -0.00524 0.00004 -0.00520 1.20287 D58 -2.04132 -0.00001 -0.00421 0.00008 -0.00413 -2.04545 D59 -0.22615 -0.00002 -0.00157 -0.00032 -0.00189 -0.22805 D60 -2.56673 0.00000 -0.00124 -0.00029 -0.00153 -2.56826 D61 2.28226 -0.00002 0.00053 -0.00032 0.00021 2.28247 D62 -0.05832 0.00001 0.00087 -0.00029 0.00058 -0.05774 D63 3.13116 0.00000 -0.00027 -0.00004 -0.00031 3.13084 D64 -0.20470 0.00000 -0.00076 0.00018 -0.00058 -0.20528 D65 -0.02844 0.00001 0.00059 -0.00020 0.00039 -0.02805 D66 2.91889 0.00001 0.00010 0.00002 0.00012 2.91901 D67 -2.84069 -0.00002 -0.00053 -0.00034 -0.00087 -2.84156 D68 0.47649 -0.00000 -0.00056 -0.00022 -0.00078 0.47571 D69 0.49146 -0.00001 0.00004 -0.00058 -0.00055 0.49091 D70 -2.47455 0.00001 0.00001 -0.00046 -0.00046 -2.47500 D71 -0.25762 0.00003 -0.00039 0.00077 0.00038 -0.25724 D72 2.69658 0.00002 -0.00031 0.00065 0.00034 2.69692 D73 2.77836 -0.00001 0.00252 -0.00045 0.00206 2.78043 D74 -0.25206 -0.00001 0.00145 -0.00049 0.00095 -0.25110 D75 -0.05943 -0.00003 -0.00046 -0.00013 -0.00059 -0.06002 D76 3.06502 -0.00003 -0.00011 -0.00030 -0.00041 3.06461 D77 1.27277 0.00002 0.00063 -0.00008 0.00054 1.27331 D78 -1.88597 0.00003 0.00098 -0.00025 0.00072 -1.88525 D79 -2.67672 -0.00001 0.00002 -0.00003 -0.00002 -2.67673 D80 0.44773 -0.00001 0.00036 -0.00020 0.00016 0.44789 D81 0.00805 -0.00001 -0.00005 0.00008 0.00003 0.00808 D82 3.13988 -0.00001 -0.00032 0.00017 -0.00015 3.13973 D83 -3.12145 -0.00000 -0.00008 -0.00005 -0.00012 -3.12157 D84 0.01038 -0.00000 -0.00034 0.00005 -0.00030 0.01008 D85 -2.95301 -0.00000 0.00032 -0.00010 0.00022 -2.95279 D86 0.18889 -0.00000 0.00023 0.00002 0.00025 0.18915 D87 0.19875 0.00000 0.00060 -0.00020 0.00041 0.19916 D88 -2.94253 0.00000 0.00051 -0.00008 0.00044 -2.94209 D89 -3.13242 0.00000 -0.00015 0.00015 0.00000 -3.13242 D90 0.02157 0.00000 -0.00026 0.00022 -0.00004 0.02153 D91 0.00887 -0.00000 -0.00005 0.00002 -0.00003 0.00884 D92 -3.12033 0.00000 -0.00017 0.00010 -0.00007 -3.12040 D93 3.13442 -0.00000 0.00016 -0.00016 -0.00001 3.13441 D94 -0.00613 -0.00000 0.00031 -0.00027 0.00004 -0.00609 D95 -0.00687 -0.00000 0.00007 -0.00004 0.00002 -0.00685 D96 3.13576 0.00000 0.00022 -0.00015 0.00007 3.13583 D97 -0.00482 0.00000 -0.00004 0.00005 0.00001 -0.00481 D98 -3.14013 -0.00000 -0.00001 -0.00000 -0.00001 -3.14014 D99 3.12458 0.00000 0.00007 -0.00003 0.00004 3.12463 D100 -0.01073 -0.00000 0.00010 -0.00008 0.00003 -0.01070 D101 -0.00132 -0.00000 0.00012 -0.00010 0.00002 -0.00130 D102 -3.13959 -0.00000 0.00017 -0.00013 0.00004 -3.13956 D103 3.13400 -0.00000 0.00009 -0.00005 0.00004 3.13404 D104 -0.00427 -0.00000 0.00014 -0.00008 0.00006 -0.00421 D105 0.00329 0.00000 -0.00011 0.00008 -0.00002 0.00326 D106 -3.14002 0.00000 -0.00006 0.00004 -0.00003 -3.14005 D107 3.14156 0.00000 -0.00015 0.00011 -0.00004 3.14151 D108 -0.00175 0.00000 -0.00011 0.00007 -0.00005 -0.00180 D109 0.00087 0.00000 0.00001 -0.00001 0.00000 0.00087 D110 3.14141 -0.00000 -0.00015 0.00010 -0.00005 3.14136 D111 -3.13901 0.00000 -0.00003 0.00003 0.00001 -3.13900 D112 0.00154 0.00000 -0.00019 0.00014 -0.00004 0.00149 Item Value Threshold Converged? Maximum Force 0.000150 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.017012 0.000006 NO RMS Displacement 0.002341 0.000004 NO Predicted change in Energy=-8.067906D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.712225 5.249416 7.304523 2 9 0 -1.093141 8.019364 3.892606 3 9 0 3.926037 9.706714 4.026089 4 8 0 3.114138 5.636283 4.848811 5 1 0 3.286492 5.419742 3.910978 6 7 0 5.234444 7.468786 0.929987 7 7 0 4.363464 6.042877 2.440263 8 7 0 4.964608 7.083417 3.065434 9 7 0 2.061113 7.508498 8.471089 10 7 0 -0.521979 9.402930 15.383379 11 6 0 4.549266 6.323265 1.162857 12 6 0 5.472967 7.920449 2.150234 13 6 0 4.957296 7.163715 4.516170 14 6 0 3.556789 6.923608 5.049767 15 6 0 2.444957 8.031492 4.947402 16 6 0 1.085157 7.560297 4.608605 17 6 0 0.141733 8.436762 4.214690 18 6 0 0.383614 9.856117 4.369109 19 6 0 1.672810 10.260391 4.335731 20 6 0 2.685369 9.396263 4.459934 21 6 0 3.108943 7.545942 6.302327 22 6 0 2.328074 6.878458 7.363904 23 6 0 1.054838 5.471464 8.872211 24 6 0 1.339028 6.723673 9.342301 25 6 0 0.940403 7.282737 10.648774 26 6 0 0.406237 6.470606 11.657061 27 6 0 0.026229 7.010836 12.874997 28 6 0 0.182833 8.382887 13.103520 29 6 0 0.721950 9.204006 12.107198 30 6 0 1.096336 8.652622 10.891931 31 6 0 -0.206955 8.947018 14.364427 32 1 0 4.177578 5.677883 0.380453 33 1 0 5.995028 8.828099 2.413027 34 1 0 0.852439 6.507185 4.695963 35 1 0 -0.449552 10.490214 4.666993 36 1 0 3.751809 8.319913 6.708667 37 1 0 0.494725 4.680187 9.348330 38 1 0 0.293421 5.403541 11.501237 39 1 0 -0.385074 6.374907 13.650426 40 1 0 0.843827 10.266139 12.286477 41 1 0 1.514273 9.282168 10.115690 42 1 0 5.349090 8.134751 4.805222 43 1 0 5.602160 6.380380 4.922206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213815 0.000000 3 F 5.959581 5.296897 0.000000 4 O 2.854041 4.928955 4.231367 0.000000 5 H 3.744793 5.093089 4.335943 0.977817 0.000000 6 N 7.613563 7.008465 4.038081 4.817774 4.108455 7 N 5.596399 5.982503 4.016204 2.743581 1.926440 8 N 5.649020 6.185186 2.980465 2.949384 2.509748 9 N 2.566330 5.583262 5.297936 4.211289 5.163242 10 N 9.354745 11.587854 12.201031 11.763762 12.727381 11 C 6.849964 6.493461 4.475962 4.014697 3.156441 12 C 6.916958 6.794073 3.017046 4.250154 3.759579 13 C 4.687211 6.142374 2.787566 2.416802 2.489837 14 C 3.359950 4.915440 2.988301 1.376056 1.905653 15 C 3.719256 3.692002 2.418426 2.488886 2.933189 16 C 3.605740 2.338457 3.607912 2.806473 3.148736 17 C 4.708788 1.342712 3.996161 4.132794 4.368542 18 C 5.621704 2.404481 3.562126 5.049047 5.321467 19 C 5.824530 3.587345 2.340826 4.870632 5.120182 20 C 5.122015 4.061385 1.350503 3.804276 4.058993 21 C 2.868667 4.867073 3.243122 2.399903 3.204809 22 C 1.742577 5.005626 4.657631 2.913176 3.868995 23 C 1.714383 5.991834 7.047413 4.522790 5.440293 24 C 2.542686 6.106836 6.622180 4.952261 5.915414 25 C 3.989251 7.093922 7.658305 6.409018 7.373790 26 C 4.705475 8.058136 9.005172 7.374354 8.330785 27 C 6.080737 9.107880 10.038897 8.708860 9.670291 28 C 6.766538 9.305976 9.907767 9.180229 10.144740 29 C 6.299612 8.495732 8.707653 8.434180 9.384858 30 C 4.983034 7.361072 7.500540 7.049051 7.998875 31 C 8.197424 10.550114 11.159749 10.608374 11.572401 32 H 7.362356 6.752646 5.439248 4.593349 3.650380 33 H 7.421328 7.285970 2.766706 4.941686 4.604012 34 H 3.020894 2.591785 4.486951 2.428398 2.779092 35 H 6.252665 2.668142 4.491148 6.024416 6.343443 36 H 3.734019 5.611958 3.024864 3.326794 4.056424 37 H 2.446114 6.590625 8.084932 5.293497 6.156760 38 H 4.432738 8.164334 9.359008 7.229480 8.159091 39 H 6.777601 9.920718 11.059588 9.500446 10.452253 40 H 7.123306 8.902636 8.834421 9.050346 9.980139 41 H 4.919851 6.864405 6.563542 6.602429 7.520475 42 H 5.272424 6.507575 2.259026 3.352500 3.524948 43 H 4.699586 6.969462 3.831046 2.597945 2.703280 6 7 8 9 10 6 N 0.000000 7 N 2.252277 0.000000 8 N 2.186654 1.354599 0.000000 9 N 8.181676 6.619648 6.150779 0.000000 10 N 15.677303 14.236635 13.682636 7.618463 0.000000 11 C 1.354960 1.320948 2.090488 7.810630 15.408604 12 C 1.322836 2.200089 1.340390 7.194697 14.603193 13 C 3.609790 2.432757 1.452975 4.914076 12.374683 14 C 4.481554 2.869830 2.438251 3.779496 11.382747 15 C 4.923159 3.731087 3.284705 3.582908 10.935866 16 C 5.545916 4.213261 4.202253 3.984213 11.048707 17 C 6.136934 5.167426 5.139304 4.760528 11.230031 18 C 6.407610 5.839560 5.511164 5.015133 11.060724 19 C 5.663690 5.349752 4.747920 4.982457 11.296144 20 C 4.761667 4.259140 3.533951 4.476909 11.384585 21 C 5.778040 4.329962 3.759640 2.408916 9.954772 22 C 7.084544 5.392889 5.046797 1.301567 8.877372 23 C 9.194418 7.255583 7.183547 2.307161 7.767759 24 C 9.300349 7.566296 7.257637 1.377086 6.865594 25 C 10.626769 8.979659 8.587258 2.459527 5.389829 26 C 11.805848 10.039520 9.745272 3.737145 4.831724 27 C 13.039114 11.341615 10.982731 4.876764 3.509220 28 C 13.211709 11.690097 11.194514 5.074633 2.595189 29 C 12.177998 10.802917 10.210315 4.229586 3.510027 30 C 10.851992 9.429506 8.870173 2.846101 4.832702 31 C 14.569769 13.096124 12.565242 6.476489 1.159895 32 H 2.150881 2.100140 3.131145 8.560897 16.157029 33 H 2.150727 3.228034 2.128689 7.342830 14.526935 34 H 5.857408 4.198937 4.461009 4.088410 11.157742 35 H 7.443255 6.921146 6.594269 5.446578 10.771646 36 H 6.026256 4.876299 4.033974 2.573515 9.730818 37 H 10.055333 8.034019 8.076518 3.349994 7.730446 38 H 11.850328 9.953655 9.787989 4.091134 5.633029 39 H 13.949377 12.178942 11.881209 5.839040 3.491531 40 H 12.492901 11.277045 10.589532 4.862464 3.493044 41 H 10.074977 8.804719 8.151406 2.479849 5.648845 42 H 3.933713 3.307632 2.068814 4.964027 12.164503 43 H 4.154233 2.794336 2.085266 5.138700 12.493079 11 12 13 14 15 11 C 0.000000 12 C 2.092638 0.000000 13 C 3.481027 2.536970 0.000000 14 C 4.056290 3.615622 1.517827 0.000000 15 C 4.654990 4.123752 2.692740 1.572914 0.000000 16 C 5.040186 5.042438 3.893493 2.590166 1.478467 17 C 5.762543 5.740263 4.990109 3.827479 2.450704 18 C 6.333542 5.879773 5.309352 4.374008 2.812972 19 C 5.817395 4.969197 4.517722 3.897864 2.436871 20 C 4.877309 3.909405 3.185763 2.687248 1.469020 21 C 5.475730 4.792572 2.598627 1.468596 1.585075 22 C 6.610213 6.177253 3.886357 2.620498 2.680044 23 C 8.507098 8.408470 6.088348 4.793700 4.887771 24 C 8.795979 8.381382 6.047896 4.835730 4.716843 25 C 10.194464 9.652772 7.332015 6.190584 5.943902 26 C 11.283382 10.869847 8.496168 7.333998 7.184168 27 C 12.573975 12.062956 9.706121 8.585260 8.350973 28 C 12.879720 12.172668 9.900730 8.853023 8.471301 29 C 11.946783 11.106792 8.928866 7.940017 7.456958 30 C 10.583171 9.803481 7.600933 6.570708 6.127153 31 C 14.275404 13.509326 11.262231 10.248066 9.826047 32 H 1.080197 3.136760 4.463161 4.872340 5.422035 33 H 3.150769 1.079553 2.875808 4.065033 4.434033 34 H 5.116952 5.461441 4.160915 2.759003 2.218749 35 H 7.391252 6.929214 6.349988 5.377543 3.808165 36 H 5.947986 4.888892 2.756272 2.177074 2.212036 37 H 9.281216 9.332459 7.030805 5.734703 5.865391 38 H 11.217852 10.981976 8.581440 7.387939 7.381598 39 H 13.427202 12.998453 10.611210 9.476850 9.300322 40 H 12.369780 11.387477 9.323269 8.420372 7.837046 41 H 9.905529 8.998557 6.906293 5.949643 5.398293 42 H 4.145844 2.666502 1.086262 2.176928 2.909445 43 H 3.904427 3.173694 1.092853 2.120120 3.562967 16 17 18 19 20 16 C 0.000000 17 C 1.346629 0.000000 18 C 2.412532 1.448075 0.000000 19 C 2.776743 2.384212 1.351509 0.000000 20 C 2.439990 2.729628 2.348997 1.336944 0.000000 21 C 2.639055 3.735790 4.062224 3.646672 2.645282 22 C 3.098616 4.138351 4.649320 4.586575 3.860058 23 C 4.747891 5.596360 6.320890 6.625357 6.126244 24 C 4.813758 5.537200 5.954633 6.138854 5.726507 25 C 6.048276 6.585369 6.809295 7.018359 6.768578 26 C 7.164432 7.702248 8.035947 8.340776 8.096453 27 C 8.352034 8.777672 8.976273 9.283852 9.141913 28 C 8.582215 8.889088 8.860059 9.089509 9.055451 29 C 7.685219 7.950912 7.772885 7.900366 7.897634 30 C 6.377576 6.748585 6.671100 6.775028 6.666979 31 C 9.938240 10.168535 10.053936 10.287527 10.327940 32 H 5.566311 6.212956 6.910946 6.551142 5.717971 33 H 5.525823 6.136791 6.030841 4.942653 3.932745 34 H 1.082051 2.111870 3.397349 3.858669 3.429594 35 H 3.308044 2.184230 1.088568 2.160318 3.326760 36 H 3.478262 4.389331 4.379291 3.703852 2.711572 37 H 5.577511 6.371084 7.182982 7.592938 7.136995 38 H 7.265453 7.894124 8.408378 8.765625 8.440568 39 H 9.236950 9.672739 9.942462 10.300263 10.149944 40 H 8.144295 8.306221 7.941324 7.993849 8.087196 41 H 5.785928 6.117219 5.884811 5.864297 5.776856 42 H 4.306946 5.249429 5.273447 4.272447 2.967499 43 H 4.679088 5.877546 6.294432 5.553218 4.221008 21 22 23 24 25 21 C 0.000000 22 C 1.477239 0.000000 23 C 3.889358 2.423995 0.000000 24 C 3.612501 2.217256 1.367398 0.000000 25 C 4.864509 3.588794 2.539681 1.475915 0.000000 26 C 6.093779 4.721334 3.028920 2.508437 1.400547 27 C 7.279386 5.973957 4.410215 3.779662 2.421923 28 C 7.451095 6.309402 5.209678 4.270426 2.794641 29 C 6.491798 5.521471 4.950538 3.765301 2.421982 30 C 5.132230 4.136642 3.768389 2.486180 1.400009 31 C 8.829250 7.727395 6.620879 5.705706 4.229934 32 H 6.300811 7.323294 9.050086 9.458634 10.885462 33 H 5.009997 6.462108 8.797360 8.609401 9.785955 34 H 2.958249 3.071360 4.307520 4.676761 6.003764 35 H 4.899587 5.294650 6.718251 6.264532 6.928319 36 H 1.085089 2.129354 4.479758 3.912227 4.950170 37 H 4.932019 3.483032 1.080063 2.211045 2.943306 38 H 6.288538 4.840735 2.737909 2.738074 2.162558 39 H 8.220343 6.865500 5.071577 4.653397 3.404549 40 H 6.952717 6.157199 5.889877 4.632760 3.404715 41 H 4.483212 3.743316 4.034697 2.678570 2.147377 42 H 2.757948 4.153512 6.486455 6.217461 7.369502 43 H 3.078863 4.114561 6.091536 6.150560 7.439074 26 27 28 29 30 26 C 0.000000 27 C 1.385505 0.000000 28 C 2.408105 1.399740 0.000000 29 C 2.788149 2.425601 1.399121 0.000000 30 C 2.413059 2.788036 2.407981 1.386025 0.000000 31 C 3.720007 2.453891 1.435293 2.454382 3.720681 32 H 11.916933 13.233446 13.607037 12.723657 11.350519 33 H 11.056425 12.181208 12.176472 11.041903 9.793865 34 H 6.975480 8.236072 8.640234 7.887729 6.561433 35 H 8.108680 8.927697 8.718700 7.640904 6.672059 36 H 6.252951 7.322381 7.323640 6.253464 4.966078 37 H 2.922955 4.253092 5.282869 5.303576 4.304053 38 H 1.084268 2.131198 3.384678 3.872255 3.401831 39 H 2.146820 1.083912 2.157222 3.407470 3.871932 40 H 3.872173 3.407613 2.156644 1.084031 2.147547 41 H 3.392410 3.871305 3.392428 2.144759 1.083305 42 H 8.610974 9.732282 9.778217 8.710487 7.443261 43 H 8.506705 9.733210 10.015640 9.133095 7.816850 31 32 33 34 35 31 C 0.000000 32 H 15.015422 0.000000 33 H 13.465315 4.166335 0.000000 34 H 10.027677 5.510709 6.086433 0.000000 35 H 9.822451 7.933680 7.026778 4.190530 0.000000 36 H 8.641513 6.870799 4.872659 3.967784 5.150736 37 H 6.622645 9.745851 9.775323 5.011027 7.520837 38 H 4.583063 11.782774 11.261949 6.916811 8.551792 39 H 2.675309 14.049762 13.153060 9.040539 9.881396 40 H 2.676210 13.187850 11.228885 8.470284 7.731726 41 H 4.596381 10.717224 8.922688 6.124703 5.916442 42 H 11.086380 5.194923 2.573046 4.783386 6.260317 43 H 11.379323 4.811491 3.527273 4.756797 7.319773 36 37 38 39 40 36 H 0.000000 37 H 5.551938 0.000000 38 H 6.590478 2.280081 0.000000 39 H 8.311731 4.706820 2.454164 0.000000 40 H 6.584537 6.321190 4.956250 4.302585 0.000000 41 H 4.188116 4.775620 4.295808 4.955204 2.475887 42 H 2.491725 7.492576 8.823600 10.687157 8.989404 43 H 3.221339 6.969012 8.510028 10.584367 9.590274 41 42 43 41 H 0.000000 42 H 6.650072 0.000000 43 H 7.218274 1.776386 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3254189 0.0643018 0.0619164 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3660740809 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3319415943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000691 0.001264 -0.000846 Rot= 1.000000 -0.000032 0.000021 0.000052 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1873 1805. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1805 1312. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273226 A.U. after 10 cycles NFock= 10 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 0.000000719 0.000036880 -0.000042348 2 9 -0.000033628 -0.000007923 0.000000665 3 9 -0.000029389 0.000000730 0.000001889 4 8 -0.000003668 0.000112071 0.000107637 5 1 0.000023633 -0.000031862 -0.000102721 6 7 -0.000071506 -0.000050679 0.000058030 7 7 0.000008042 0.000020912 0.000005151 8 7 0.000053822 -0.000034298 0.000079053 9 7 -0.000024005 -0.000029310 0.000008580 10 7 0.000012019 -0.000030791 -0.000050011 11 6 0.000044861 0.000042596 -0.000082281 12 6 -0.000006235 -0.000006140 -0.000013869 13 6 -0.000089614 0.000026156 -0.000011530 14 6 0.000054753 -0.000131775 -0.000011267 15 6 -0.000032427 0.000096747 0.000014074 16 6 -0.000035007 -0.000073342 -0.000014996 17 6 0.000082171 0.000060688 0.000033302 18 6 0.000015893 -0.000064132 -0.000040601 19 6 -0.000051466 0.000043196 0.000059815 20 6 0.000062224 -0.000027083 -0.000024861 21 6 -0.000046673 0.000002362 -0.000010443 22 6 0.000014502 -0.000061034 0.000034930 23 6 0.000023996 0.000019751 0.000011255 24 6 0.000012442 0.000040544 -0.000017035 25 6 0.000000817 0.000006282 0.000007710 26 6 0.000004345 0.000051047 0.000003353 27 6 0.000025694 0.000028691 -0.000052679 28 6 -0.000004086 -0.000001848 0.000007635 29 6 -0.000017169 -0.000072307 0.000008092 30 6 -0.000002696 -0.000024970 -0.000011071 31 6 -0.000022767 0.000049459 0.000078255 32 1 0.000001204 -0.000003591 -0.000021516 33 1 0.000010860 0.000016459 -0.000019883 34 1 -0.000004265 -0.000004355 -0.000007901 35 1 -0.000008823 0.000016132 -0.000013172 36 1 0.000000863 0.000025104 0.000014993 37 1 -0.000003068 -0.000016739 0.000005557 38 1 0.000004211 -0.000027082 -0.000010943 39 1 -0.000007883 -0.000001379 0.000022736 40 1 -0.000004655 0.000014810 0.000011826 41 1 0.000007823 -0.000001805 -0.000017090 42 1 0.000004440 0.000019270 0.000000146 43 1 0.000029697 -0.000027442 0.000001535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131775 RMS 0.000039120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109752 RMS 0.000019754 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= -9.62D-07 DEPred=-8.07D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.62D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00145 0.00484 0.01046 0.01090 0.01117 Eigenvalues --- 0.01445 0.01507 0.01577 0.01653 0.01788 Eigenvalues --- 0.01824 0.01839 0.01867 0.01964 0.02083 Eigenvalues --- 0.02101 0.02114 0.02155 0.02157 0.02161 Eigenvalues --- 0.02187 0.02188 0.02212 0.02214 0.02217 Eigenvalues --- 0.02318 0.02357 0.02394 0.02454 0.02499 Eigenvalues --- 0.02520 0.02568 0.02678 0.02869 0.03063 Eigenvalues --- 0.03974 0.04629 0.05168 0.05678 0.06517 Eigenvalues --- 0.07183 0.08774 0.09174 0.10970 0.12250 Eigenvalues --- 0.12860 0.15696 0.15861 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16007 0.16037 0.16256 Eigenvalues --- 0.16612 0.17610 0.17907 0.20473 0.20906 Eigenvalues --- 0.22032 0.22788 0.22961 0.23188 0.23400 Eigenvalues --- 0.23969 0.24131 0.24311 0.24587 0.24664 Eigenvalues --- 0.24915 0.25000 0.25052 0.25753 0.26123 Eigenvalues --- 0.28413 0.30230 0.30369 0.30983 0.32119 Eigenvalues --- 0.32889 0.33494 0.34035 0.34556 0.34998 Eigenvalues --- 0.35032 0.35094 0.35200 0.35310 0.35355 Eigenvalues --- 0.35398 0.35429 0.35576 0.35691 0.35766 Eigenvalues --- 0.35929 0.35967 0.36789 0.37998 0.40253 Eigenvalues --- 0.41942 0.42549 0.44038 0.45834 0.46473 Eigenvalues --- 0.46606 0.47332 0.48033 0.48624 0.49433 Eigenvalues --- 0.50535 0.50889 0.51957 0.52381 0.54328 Eigenvalues --- 0.55048 0.56377 0.57817 0.59810 0.60209 Eigenvalues --- 0.63014 0.66726 1.29466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.74984075D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11847 0.25976 -0.12695 -0.46757 0.08536 RFO-DIIS coefs: 0.15469 -0.03531 0.02801 0.02280 -0.03926 Iteration 1 RMS(Cart)= 0.00103877 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29299 -0.00004 0.00000 -0.00009 -0.00009 3.29290 R2 3.23971 0.00003 -0.00010 0.00011 0.00002 3.23973 R3 2.53736 0.00003 0.00032 -0.00016 0.00016 2.53752 R4 2.55208 -0.00003 -0.00025 0.00016 -0.00010 2.55198 R5 1.84781 0.00011 -0.00021 0.00026 0.00006 1.84786 R6 2.60037 -0.00008 -0.00005 -0.00009 -0.00014 2.60022 R7 2.56050 -0.00008 0.00013 -0.00018 -0.00005 2.56045 R8 2.49980 -0.00001 0.00027 -0.00019 0.00008 2.49988 R9 2.55982 0.00003 -0.00020 0.00016 -0.00004 2.55978 R10 2.49623 0.00005 -0.00002 0.00007 0.00005 2.49628 R11 2.53297 0.00002 -0.00022 0.00017 -0.00005 2.53292 R12 2.74572 -0.00000 0.00009 -0.00008 0.00001 2.74573 R13 2.45960 -0.00002 0.00010 -0.00008 0.00002 2.45962 R14 2.60232 -0.00006 -0.00005 -0.00004 -0.00009 2.60222 R15 2.19188 -0.00006 0.00003 -0.00005 -0.00002 2.19187 R16 2.04128 0.00002 -0.00002 0.00003 0.00002 2.04130 R17 2.04006 0.00001 -0.00002 0.00003 0.00000 2.04006 R18 2.86828 -0.00002 -0.00011 0.00001 -0.00010 2.86817 R19 2.05274 0.00002 -0.00004 0.00004 0.00000 2.05274 R20 2.06519 0.00004 -0.00000 0.00006 0.00006 2.06525 R21 2.97238 0.00004 0.00071 -0.00005 0.00066 2.97303 R22 2.77524 0.00003 -0.00008 0.00003 -0.00004 2.77520 R23 2.79390 0.00003 -0.00018 0.00007 -0.00012 2.79378 R24 2.77605 0.00000 -0.00005 -0.00004 -0.00009 2.77596 R25 2.99536 0.00000 -0.00028 0.00010 -0.00018 2.99518 R26 2.54476 -0.00001 -0.00007 0.00007 -0.00001 2.54475 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73647 -0.00004 -0.00012 -0.00007 -0.00019 2.73628 R29 2.55398 -0.00003 0.00019 -0.00006 0.00013 2.55411 R30 2.05709 0.00001 -0.00005 0.00006 0.00001 2.05710 R31 2.52646 0.00003 0.00020 -0.00004 0.00016 2.52662 R32 2.79158 -0.00001 0.00001 -0.00001 -0.00000 2.79158 R33 2.05052 0.00002 0.00000 0.00004 0.00004 2.05056 R34 2.58401 0.00001 0.00001 0.00001 0.00002 2.58402 R35 2.04102 0.00002 -0.00003 0.00004 0.00001 2.04104 R36 2.78908 -0.00000 0.00004 -0.00002 0.00002 2.78909 R37 2.64665 -0.00002 0.00001 -0.00003 -0.00002 2.64663 R38 2.64563 -0.00004 -0.00014 0.00006 -0.00009 2.64555 R39 2.61822 0.00000 0.00013 -0.00009 0.00004 2.61826 R40 2.04897 0.00003 -0.00004 0.00006 0.00003 2.04899 R41 2.64512 -0.00002 -0.00009 0.00004 -0.00005 2.64507 R42 2.04830 0.00002 -0.00005 0.00006 0.00001 2.04831 R43 2.64396 -0.00003 -0.00003 -0.00001 -0.00004 2.64391 R44 2.71231 0.00004 0.00007 0.00000 0.00007 2.71238 R45 2.61921 0.00002 0.00014 -0.00007 0.00007 2.61928 R46 2.04852 0.00002 -0.00007 0.00007 0.00000 2.04852 R47 2.04715 0.00001 0.00002 0.00001 0.00003 2.04718 A1 1.55407 -0.00002 -0.00008 0.00001 -0.00007 1.55400 A2 1.86559 0.00001 0.00015 0.00006 0.00020 1.86579 A3 1.79395 0.00005 -0.00035 0.00029 -0.00006 1.79388 A4 1.79347 0.00003 -0.00014 0.00014 0.00000 1.79347 A5 1.91015 -0.00005 0.00015 -0.00017 -0.00002 1.91014 A6 2.09558 0.00004 -0.00004 0.00003 -0.00001 2.09557 A7 2.27724 0.00001 -0.00013 0.00014 0.00001 2.27725 A8 1.94963 0.00001 -0.00007 0.00005 -0.00001 1.94962 A9 2.00070 -0.00003 0.00024 -0.00021 0.00003 2.00073 A10 2.15872 0.00001 -0.00015 0.00007 -0.00008 2.15864 A11 2.12377 0.00003 -0.00009 0.00013 0.00004 2.12381 A12 1.92648 0.00000 0.00011 -0.00006 0.00005 1.92653 A13 2.21281 -0.00003 -0.00002 -0.00009 -0.00012 2.21270 A14 2.14388 0.00002 -0.00008 0.00015 0.00007 2.14395 A15 1.92507 0.00002 0.00019 -0.00015 0.00004 1.92511 A16 1.88944 -0.00000 0.00005 -0.00002 0.00003 1.88947 A17 1.90539 -0.00002 -0.00017 0.00004 -0.00013 1.90525 A18 1.96131 -0.00001 -0.00001 0.00001 0.00000 1.96132 A19 1.87597 0.00001 0.00007 0.00001 0.00008 1.87605 A20 1.90610 0.00000 -0.00013 0.00011 -0.00003 1.90607 A21 1.97520 -0.00000 0.00015 -0.00009 0.00007 1.97526 A22 2.00650 0.00001 -0.00003 -0.00005 -0.00008 2.00642 A23 2.00743 0.00001 -0.00015 0.00014 -0.00001 2.00743 A24 2.11522 -0.00000 -0.00007 -0.00004 -0.00011 2.11511 A25 2.11085 0.00000 0.00017 0.00006 0.00023 2.11108 A26 2.02702 -0.00002 -0.00022 -0.00009 -0.00031 2.02671 A27 2.16552 0.00000 -0.00014 0.00001 -0.00014 2.16539 A28 1.95042 0.00002 0.00001 0.00013 0.00014 1.95055 A29 2.07548 -0.00000 0.00039 -0.00005 0.00034 2.07582 A30 2.09403 -0.00001 0.00006 -0.00009 -0.00003 2.09400 A31 2.09896 -0.00004 0.00008 -0.00016 -0.00009 2.09887 A32 2.08230 0.00003 0.00000 0.00011 0.00012 2.08242 A33 2.10179 0.00001 -0.00007 0.00005 -0.00002 2.10177 A34 2.10849 -0.00001 -0.00028 0.00010 -0.00018 2.10831 A35 2.07590 -0.00002 0.00011 -0.00013 -0.00002 2.07588 A36 2.08258 0.00004 0.00015 0.00003 0.00017 2.08276 A37 2.03745 0.00002 0.00008 0.00014 0.00022 2.03766 A38 2.06268 0.00000 0.00009 -0.00010 -0.00000 2.06268 A39 2.16833 -0.00002 -0.00019 -0.00002 -0.00021 2.16812 A40 2.12564 -0.00002 -0.00027 -0.00005 -0.00032 2.12533 A41 2.06066 0.00001 -0.00008 -0.00001 -0.00009 2.06057 A42 2.11454 -0.00001 -0.00018 0.00007 -0.00011 2.11443 A43 2.10291 -0.00001 0.00031 -0.00005 0.00026 2.10317 A44 2.19276 -0.00000 0.00010 -0.00002 0.00008 2.19284 A45 2.02749 0.00001 -0.00021 0.00013 -0.00009 2.02740 A46 2.13089 0.00001 0.00010 0.00003 0.00013 2.13102 A47 1.92814 -0.00001 -0.00030 0.00006 -0.00025 1.92789 A48 1.94589 -0.00001 0.00003 -0.00010 -0.00007 1.94582 A49 1.99218 0.00002 0.00007 0.00001 0.00008 1.99226 A50 2.19535 0.00002 0.00002 0.00003 0.00005 2.19539 A51 2.09555 -0.00004 -0.00008 -0.00004 -0.00012 2.09543 A52 1.93188 0.00001 0.00012 -0.00005 0.00006 1.93194 A53 2.10258 -0.00001 -0.00028 0.00015 -0.00014 2.10245 A54 2.24867 0.00000 0.00017 -0.00010 0.00007 2.24874 A55 1.99697 -0.00002 -0.00004 -0.00001 -0.00005 1.99692 A56 2.07803 -0.00001 0.00000 -0.00002 -0.00002 2.07801 A57 2.20814 0.00002 0.00003 0.00004 0.00007 2.20821 A58 2.11839 0.00002 0.00002 0.00002 0.00005 2.11844 A59 2.08783 -0.00001 0.00001 -0.00002 -0.00001 2.08781 A60 2.07697 -0.00001 -0.00003 -0.00000 -0.00004 2.07693 A61 2.10756 0.00001 0.00001 0.00001 0.00002 2.10758 A62 2.10237 -0.00001 0.00005 -0.00007 -0.00002 2.10235 A63 2.07319 0.00000 -0.00005 0.00005 -0.00000 2.07319 A64 2.08867 0.00002 -0.00003 0.00006 0.00003 2.08869 A65 2.09924 0.00001 -0.00005 0.00006 0.00001 2.09925 A66 2.09526 -0.00002 0.00009 -0.00012 -0.00004 2.09523 A67 2.09685 -0.00004 0.00008 -0.00013 -0.00005 2.09680 A68 2.09244 0.00002 -0.00001 0.00005 0.00004 2.09248 A69 2.09389 0.00001 -0.00007 0.00008 0.00001 2.09390 A70 2.08861 0.00003 -0.00010 0.00013 0.00003 2.08864 A71 2.09506 -0.00002 0.00012 -0.00014 -0.00002 2.09504 A72 2.09951 -0.00000 -0.00002 0.00001 -0.00001 2.09950 A73 2.10767 -0.00001 0.00009 -0.00008 0.00001 2.10769 A74 2.07962 -0.00001 0.00004 -0.00005 -0.00001 2.07961 A75 2.09589 0.00002 -0.00013 0.00013 -0.00000 2.09589 A76 3.14161 -0.00001 0.00018 -0.00018 0.00001 3.14161 A77 3.14156 -0.00000 0.00003 -0.00006 -0.00004 3.14152 D1 0.00732 -0.00001 -0.00014 -0.00017 -0.00030 0.00702 D2 3.13282 -0.00001 0.00009 -0.00006 0.00003 3.13285 D3 -0.00835 0.00001 0.00016 0.00012 0.00029 -0.00806 D4 3.12245 0.00000 0.00012 0.00001 0.00014 3.12259 D5 -0.85222 0.00001 0.00088 0.00007 0.00095 -0.85127 D6 1.68115 0.00001 0.00094 -0.00020 0.00074 1.68189 D7 2.90409 -0.00000 0.00057 -0.00011 0.00046 2.90455 D8 -0.00812 0.00001 0.00000 0.00027 0.00027 -0.00784 D9 3.13424 0.00000 -0.00005 0.00010 0.00005 3.13429 D10 0.00702 -0.00001 0.00012 -0.00031 -0.00019 0.00684 D11 -3.13159 -0.00000 -0.00028 0.00021 -0.00007 -3.13167 D12 -0.00098 0.00000 0.00020 -0.00009 0.00011 -0.00087 D13 3.12061 -0.00001 -0.00053 -0.00020 -0.00073 3.11989 D14 0.00575 -0.00001 -0.00012 -0.00012 -0.00024 0.00551 D15 -3.13659 0.00000 -0.00007 0.00005 -0.00002 -3.13661 D16 -0.00405 0.00001 -0.00021 0.00026 0.00005 -0.00400 D17 3.13471 -0.00000 0.00018 -0.00023 -0.00005 3.13465 D18 -3.12288 0.00002 0.00061 0.00039 0.00100 -3.12188 D19 0.01587 0.00001 0.00100 -0.00010 0.00090 0.01677 D20 -0.83870 -0.00001 -0.00079 -0.00019 -0.00098 -0.83968 D21 -2.99114 -0.00000 -0.00093 -0.00011 -0.00103 -2.99218 D22 1.21885 0.00001 -0.00069 -0.00025 -0.00094 1.21791 D23 2.27809 -0.00002 -0.00168 -0.00034 -0.00202 2.27607 D24 0.12565 -0.00001 -0.00182 -0.00025 -0.00207 0.12358 D25 -1.94754 -0.00001 -0.00159 -0.00039 -0.00198 -1.94952 D26 -0.00410 0.00001 0.00007 0.00016 0.00023 -0.00388 D27 -3.13061 0.00000 -0.00014 0.00006 -0.00008 -3.13070 D28 -0.00261 0.00000 0.00006 -0.00006 -0.00000 -0.00261 D29 -3.13507 -0.00000 0.00014 -0.00011 0.00004 -3.13503 D30 1.17505 -0.00001 -0.00058 -0.00000 -0.00058 1.17447 D31 -1.31606 -0.00001 -0.00065 0.00029 -0.00036 -1.31643 D32 -2.62177 0.00001 -0.00037 0.00022 -0.00015 -2.62192 D33 -2.99811 -0.00001 -0.00039 -0.00012 -0.00051 -2.99862 D34 0.79397 -0.00001 -0.00047 0.00017 -0.00030 0.79367 D35 -0.51174 0.00001 -0.00019 0.00011 -0.00008 -0.51182 D36 -0.90052 -0.00000 -0.00052 0.00003 -0.00049 -0.90101 D37 2.89156 -0.00001 -0.00059 0.00032 -0.00027 2.89128 D38 1.58585 0.00001 -0.00031 0.00025 -0.00006 1.58579 D39 -0.03272 -0.00001 -0.00084 0.00022 -0.00062 -0.03335 D40 -2.58317 -0.00002 -0.00015 0.00008 -0.00007 -2.58324 D41 2.44763 -0.00001 -0.00070 -0.00009 -0.00079 2.44684 D42 -0.10282 -0.00001 -0.00001 -0.00022 -0.00023 -0.10306 D43 0.07884 0.00002 0.00037 0.00012 0.00048 0.07932 D44 2.67416 0.00001 0.00019 0.00011 0.00030 2.67446 D45 -2.39632 0.00001 0.00005 -0.00003 0.00002 -2.39630 D46 0.19900 -0.00001 -0.00013 -0.00004 -0.00016 0.19884 D47 -2.88837 -0.00000 0.00130 -0.00008 0.00121 -2.88715 D48 0.27033 -0.00000 0.00085 0.00007 0.00092 0.27126 D49 -0.26692 0.00000 0.00065 0.00000 0.00066 -0.26626 D50 2.89178 -0.00000 0.00020 0.00016 0.00036 2.89215 D51 2.29202 0.00000 0.00140 -0.00004 0.00135 2.29337 D52 -0.83247 -0.00000 0.00095 0.00011 0.00106 -0.83141 D53 0.04441 -0.00000 -0.00193 0.00022 -0.00171 0.04270 D54 3.07928 0.00000 -0.00138 0.00019 -0.00119 3.07809 D55 -2.52833 0.00000 -0.00120 0.00015 -0.00105 -2.52939 D56 0.50653 0.00001 -0.00065 0.00012 -0.00053 0.50600 D57 1.20287 -0.00000 -0.00208 0.00018 -0.00190 1.20097 D58 -2.04545 0.00000 -0.00153 0.00015 -0.00137 -2.04682 D59 -0.22805 -0.00002 -0.00081 -0.00003 -0.00084 -0.22888 D60 -2.56826 -0.00000 -0.00059 0.00003 -0.00056 -2.56882 D61 2.28247 -0.00001 -0.00001 -0.00000 -0.00001 2.28246 D62 -0.05774 0.00001 0.00021 0.00005 0.00026 -0.05748 D63 3.13084 0.00000 -0.00006 0.00002 -0.00003 3.13081 D64 -0.20528 0.00000 -0.00021 0.00003 -0.00018 -0.20547 D65 -0.02805 0.00000 0.00040 -0.00013 0.00026 -0.02778 D66 2.91901 0.00000 0.00024 -0.00013 0.00011 2.91912 D67 -2.84156 -0.00001 -0.00045 -0.00012 -0.00057 -2.84213 D68 0.47571 -0.00000 -0.00033 -0.00028 -0.00061 0.47510 D69 0.49091 -0.00001 -0.00025 -0.00015 -0.00041 0.49051 D70 -2.47500 -0.00000 -0.00013 -0.00031 -0.00044 -2.47545 D71 -0.25724 0.00002 0.00026 0.00029 0.00055 -0.25669 D72 2.69692 0.00002 0.00016 0.00046 0.00062 2.69753 D73 2.78043 -0.00001 0.00081 -0.00030 0.00050 2.78093 D74 -0.25110 -0.00002 0.00022 -0.00026 -0.00004 -0.25114 D75 -0.06002 -0.00002 -0.00040 -0.00019 -0.00058 -0.06060 D76 3.06461 -0.00001 -0.00016 -0.00007 -0.00023 3.06437 D77 1.27331 0.00000 0.00019 -0.00025 -0.00005 1.27326 D78 -1.88525 0.00001 0.00043 -0.00013 0.00030 -1.88495 D79 -2.67673 -0.00001 -0.00016 -0.00024 -0.00040 -2.67713 D80 0.44789 -0.00000 0.00008 -0.00013 -0.00005 0.44784 D81 0.00808 -0.00001 -0.00016 -0.00006 -0.00023 0.00785 D82 3.13973 -0.00001 -0.00025 -0.00002 -0.00027 3.13946 D83 -3.12157 -0.00000 -0.00012 0.00006 -0.00006 -3.12163 D84 0.01008 -0.00000 -0.00021 0.00010 -0.00010 0.00998 D85 -2.95279 -0.00000 0.00012 -0.00006 0.00006 -2.95273 D86 0.18915 0.00000 0.00009 -0.00003 0.00006 0.18921 D87 0.19916 -0.00000 0.00021 -0.00011 0.00010 0.19926 D88 -2.94209 -0.00000 0.00019 -0.00008 0.00011 -2.94199 D89 -3.13242 0.00000 -0.00005 0.00007 0.00001 -3.13240 D90 0.02153 0.00000 -0.00010 0.00013 0.00002 0.02155 D91 0.00884 0.00000 -0.00003 0.00003 0.00001 0.00885 D92 -3.12040 0.00000 -0.00008 0.00009 0.00001 -3.12038 D93 3.13441 -0.00000 0.00005 -0.00007 -0.00002 3.13439 D94 -0.00609 -0.00000 0.00013 -0.00014 -0.00001 -0.00610 D95 -0.00685 -0.00000 0.00003 -0.00004 -0.00001 -0.00686 D96 3.13583 -0.00000 0.00010 -0.00010 -0.00000 3.13583 D97 -0.00481 0.00000 -0.00001 0.00001 0.00000 -0.00481 D98 -3.14014 0.00000 -0.00000 0.00001 0.00001 -3.14013 D99 3.12463 -0.00000 0.00004 -0.00005 -0.00001 3.12462 D100 -0.01070 -0.00000 0.00005 -0.00005 -0.00000 -0.01070 D101 -0.00130 -0.00000 0.00005 -0.00005 -0.00000 -0.00131 D102 -3.13956 -0.00000 0.00008 -0.00006 0.00001 -3.13954 D103 3.13404 -0.00000 0.00004 -0.00005 -0.00001 3.13403 D104 -0.00421 -0.00000 0.00007 -0.00006 0.00001 -0.00421 D105 0.00326 0.00000 -0.00005 0.00004 -0.00000 0.00326 D106 -3.14005 0.00000 -0.00003 0.00003 -0.00000 -3.14005 D107 3.14151 0.00000 -0.00008 0.00006 -0.00002 3.14149 D108 -0.00180 0.00000 -0.00006 0.00004 -0.00002 -0.00182 D109 0.00087 0.00000 0.00001 0.00000 0.00001 0.00088 D110 3.14136 0.00000 -0.00006 0.00007 0.00000 3.14137 D111 -3.13900 0.00000 -0.00001 0.00002 0.00001 -3.13899 D112 0.00149 0.00000 -0.00008 0.00008 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000110 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.006639 0.000006 NO RMS Displacement 0.001039 0.000004 NO Predicted change in Energy=-2.532082D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.711662 5.249301 7.304466 2 9 0 -1.092114 8.019310 3.889961 3 9 0 3.927011 9.707357 4.029242 4 8 0 3.114018 5.636408 4.848730 5 1 0 3.286909 5.419676 3.911008 6 7 0 5.232221 7.469418 0.930014 7 7 0 4.364510 6.041902 2.440681 8 7 0 4.964566 7.083175 3.065627 9 7 0 2.061150 7.508155 8.471352 10 7 0 -0.521584 9.403106 15.383648 11 6 0 4.549094 6.322767 1.163178 12 6 0 5.471012 7.921120 2.150238 13 6 0 4.957283 7.163680 4.516355 14 6 0 3.556884 6.923519 5.050059 15 6 0 2.444932 8.031799 4.947935 16 6 0 1.085471 7.560527 4.608152 17 6 0 0.142526 8.436943 4.212994 18 6 0 0.384118 9.856279 4.367109 19 6 0 1.673325 10.260884 4.335430 20 6 0 2.685714 9.396613 4.460911 21 6 0 3.108821 7.545689 6.302596 22 6 0 2.327982 6.878104 7.364131 23 6 0 1.054676 5.471273 8.872341 24 6 0 1.339019 6.723420 9.342529 25 6 0 0.940484 7.282533 10.649019 26 6 0 0.406305 6.470514 11.657373 27 6 0 0.026376 7.010836 12.875317 28 6 0 0.183066 8.382855 13.103797 29 6 0 0.722195 9.203848 12.107409 30 6 0 1.096514 8.652370 10.892121 31 6 0 -0.206622 8.947104 14.364727 32 1 0 4.177850 5.676998 0.380868 33 1 0 5.991898 8.829526 2.412757 34 1 0 0.852588 6.507450 4.695490 35 1 0 -0.449511 10.490486 4.663479 36 1 0 3.751671 8.319636 6.709065 37 1 0 0.494534 4.679954 9.348370 38 1 0 0.293416 5.403435 11.501605 39 1 0 -0.384938 6.374976 13.650807 40 1 0 0.844152 10.265984 12.286627 41 1 0 1.514470 9.281864 10.115828 42 1 0 5.349026 8.134772 4.805292 43 1 0 5.602319 6.380430 4.922361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.214686 0.000000 3 F 5.958953 5.297218 0.000000 4 O 2.854311 4.928388 4.231448 0.000000 5 H 3.745128 5.092581 4.336810 0.977848 0.000000 6 N 7.612942 7.004348 4.039451 4.816954 4.107555 7 N 5.596625 5.982082 4.018768 2.743511 1.926201 8 N 5.649091 6.183790 2.981846 2.949088 2.509269 9 N 2.566357 5.585114 5.296250 4.211337 5.163426 10 N 9.354927 11.590739 12.198569 11.763932 12.727678 11 C 6.849727 6.491289 4.478478 4.014203 3.155829 12 C 6.916457 6.790500 3.017488 4.249375 3.758701 13 C 4.687479 6.141634 2.787299 2.416745 2.489607 14 C 3.360089 4.915258 2.988113 1.375979 1.905745 15 C 3.719303 3.691905 2.418274 2.489059 2.933824 16 C 3.606104 2.338409 3.608097 2.806263 3.148901 17 C 4.709612 1.342797 3.996254 4.132423 4.368322 18 C 5.622693 2.404451 3.562081 5.048923 5.321434 19 C 5.825170 3.587583 2.340778 4.870817 5.120652 20 C 5.121989 4.061396 1.350451 3.804338 4.059538 21 C 2.868657 4.867543 3.241972 2.399814 3.204893 22 C 1.742529 5.006922 4.656506 2.913229 3.869187 23 C 1.714391 5.993773 7.046298 4.523008 5.440620 24 C 2.542753 6.109029 6.620619 4.952418 5.915694 25 C 3.989334 7.096419 7.656407 6.409160 7.374058 26 C 4.705648 8.060814 9.003383 7.374623 8.331165 27 C 6.080920 9.110690 10.036893 8.709115 9.670662 28 C 6.766684 9.308760 9.905502 9.180391 10.145030 29 C 6.299662 8.498311 8.705236 8.434208 9.385025 30 C 4.983027 7.363497 7.498254 7.049037 7.999004 31 C 8.197612 10.552991 11.157381 10.608561 11.572715 32 H 7.362147 6.750755 5.442183 4.592948 3.649915 33 H 7.420731 7.281608 2.765388 4.940867 4.603129 34 H 3.021208 2.591614 4.487245 2.428222 2.779313 35 H 6.254238 2.667954 4.491046 6.024544 6.343512 36 H 3.734045 5.612468 3.022907 3.326734 4.056463 37 H 2.446039 6.592646 8.083923 5.293701 6.157066 38 H 4.432963 8.166984 9.357509 7.229856 8.159560 39 H 6.777826 9.923610 11.057675 9.500775 10.452690 40 H 7.123315 8.905092 8.831788 9.050281 9.980218 41 H 4.919777 6.866567 6.561092 6.602290 7.520494 42 H 5.272782 6.506877 2.257743 3.352458 3.524743 43 H 4.700115 6.969018 3.830504 2.598198 2.703148 6 7 8 9 10 6 N 0.000000 7 N 2.252297 0.000000 8 N 2.186703 1.354576 0.000000 9 N 8.181013 6.619997 6.150796 0.000000 10 N 15.676510 14.236994 13.682600 7.618476 0.000000 11 C 1.354931 1.320973 2.090491 7.810532 15.408505 12 C 1.322877 2.200037 1.340364 7.194037 14.602418 13 C 3.609835 2.432732 1.452978 4.914087 12.374613 14 C 4.481019 2.870254 2.438243 3.779453 11.382676 15 C 4.922290 3.732397 3.285045 3.582731 10.935484 16 C 5.543693 4.213816 4.201741 3.984847 11.049391 17 C 6.133439 5.167443 5.138211 4.762077 11.232008 18 C 6.404282 5.839873 5.510396 5.017064 11.062992 19 C 5.661703 5.350921 4.747895 4.983350 11.296749 20 C 4.760884 4.260724 3.534399 4.476604 11.383891 21 C 5.777481 4.330418 3.759744 2.408843 9.954664 22 C 7.083934 5.393240 5.046857 1.301577 8.877404 23 C 9.193750 7.255816 7.183550 2.307091 7.767948 24 C 9.299675 7.566609 7.257652 1.377037 6.865688 25 C 10.626053 8.979974 8.587247 2.459478 5.389914 26 C 11.805233 10.039846 9.745316 3.737103 4.831790 27 C 13.038458 11.341952 10.982758 4.876735 3.509264 28 C 13.210955 11.690448 11.194497 5.074628 2.595219 29 C 12.177140 10.803239 10.210229 4.229549 3.510047 30 C 10.851130 9.429802 8.870073 2.846027 4.832769 31 C 14.569011 13.096500 12.565233 6.476514 1.159887 32 H 2.150821 2.100197 3.131164 8.560928 16.157102 33 H 2.150705 3.228005 2.128706 7.341892 14.525786 34 H 5.855372 4.199345 4.460524 4.088908 11.158399 35 H 7.439603 6.921382 6.593567 5.449551 10.775416 36 H 6.025972 4.876756 4.034178 2.573328 9.730519 37 H 10.054627 8.034164 8.076480 3.349951 7.730797 38 H 11.849837 9.953984 9.788100 4.091108 5.633103 39 H 13.948794 12.179290 11.881278 5.839024 3.491559 40 H 12.491941 11.277342 10.589378 4.862410 3.493040 41 H 10.074017 8.804997 8.151241 2.479759 5.648905 42 H 3.933716 3.307682 2.068839 4.964149 12.164471 43 H 4.154721 2.793834 2.085195 5.138772 12.493089 11 12 13 14 15 11 C 0.000000 12 C 2.092595 0.000000 13 C 3.481027 2.536955 0.000000 14 C 4.056258 3.614976 1.517773 0.000000 15 C 4.655391 4.122682 2.692916 1.573261 0.000000 16 C 5.039501 5.040271 3.893178 2.590162 1.478406 17 C 5.760986 5.737055 4.989500 3.827398 2.450583 18 C 6.332290 5.876720 5.309068 4.374236 2.813013 19 C 5.817387 4.967090 4.517719 3.898269 2.437081 20 C 4.878090 3.908218 3.185763 2.687420 1.468974 21 C 5.475723 4.791969 2.598731 1.468573 1.584979 22 C 6.610110 6.176665 3.886464 2.620533 2.680054 23 C 8.506891 8.407879 6.088447 4.793736 4.887747 24 C 8.795845 8.380745 6.047943 4.835728 4.716710 25 C 10.194332 9.652085 7.332010 6.190541 5.943663 26 C 11.283291 10.869274 8.496235 7.334028 7.184022 27 C 12.573886 12.062338 9.706155 8.585265 8.350759 28 C 12.879617 12.171935 9.900691 8.852966 8.470972 29 C 11.946630 11.105939 8.928737 7.939871 7.456513 30 C 10.582990 9.802625 7.600798 6.570543 6.126719 31 C 14.275324 13.508586 11.262191 10.248020 9.825706 32 H 1.080207 3.136722 4.463181 4.872448 5.422747 33 H 3.150710 1.079555 2.875865 4.064175 4.432208 34 H 5.116199 5.459543 4.160678 2.758994 2.218767 35 H 7.389725 6.926082 6.350016 5.378094 3.808393 36 H 5.948129 4.888543 2.756395 2.177014 2.211786 37 H 9.280930 9.331859 7.030889 5.734723 5.865386 38 H 11.217800 10.981544 8.581599 7.388053 7.381593 39 H 13.427147 12.997915 10.611295 9.476905 9.300172 40 H 12.369587 11.386509 9.323050 8.420149 7.836484 41 H 9.905309 8.997581 6.906067 5.949392 5.397735 42 H 4.145871 2.666427 1.086263 2.176883 2.909418 43 H 3.904365 3.174214 1.092883 2.120155 3.563252 16 17 18 19 20 16 C 0.000000 17 C 1.346626 0.000000 18 C 2.412566 1.447975 0.000000 19 C 2.777027 2.384345 1.351579 0.000000 20 C 2.440014 2.729512 2.348923 1.337028 0.000000 21 C 2.639186 3.736265 4.063120 3.647284 2.645135 22 C 3.099186 4.139549 4.650836 4.587462 3.859993 23 C 4.748604 5.597922 6.322582 6.626211 6.126115 24 C 4.814495 5.538942 5.956630 6.139744 5.726233 25 C 6.048998 6.587247 6.811469 7.019191 6.768149 26 C 7.165258 7.704232 8.038150 8.341649 8.096099 27 C 8.352836 8.779699 8.978538 9.284661 9.141457 28 C 8.582921 8.891059 8.862342 9.090221 9.054856 29 C 7.685787 7.952732 7.775102 7.900989 7.896929 30 C 6.378127 6.750350 6.673281 6.775709 6.666327 31 C 9.938957 10.170538 10.056239 10.288198 10.327305 32 H 5.566005 6.211790 6.910059 6.551582 5.719157 33 H 5.522965 6.132711 6.026683 4.939183 3.930315 34 H 1.082051 2.111855 3.397345 3.858953 3.429670 35 H 3.308155 2.184143 1.088573 2.160270 3.326745 36 H 3.478319 4.389768 4.380233 3.704337 2.711151 37 H 5.578224 6.372673 7.184671 7.593807 7.136904 38 H 7.266368 7.896125 8.410534 8.766587 8.440375 39 H 9.237816 9.674824 9.944746 10.301116 10.149551 40 H 8.144735 8.307901 7.943441 7.994316 8.086346 41 H 5.786324 6.118788 5.886886 5.864872 5.776077 42 H 4.306567 5.248788 5.273130 4.272225 2.967165 43 H 4.679024 5.877226 6.294398 5.553324 4.221004 21 22 23 24 25 21 C 0.000000 22 C 1.477239 0.000000 23 C 3.889254 2.423877 0.000000 24 C 3.612411 2.217213 1.367406 0.000000 25 C 4.864394 3.588761 2.539742 1.475925 0.000000 26 C 6.093704 4.721324 3.029071 2.508470 1.400536 27 C 7.279299 5.973959 4.410382 3.779713 2.421945 28 C 7.450988 6.309414 5.209821 4.270490 2.794696 29 C 6.491635 5.521442 4.950588 3.765309 2.421983 30 C 5.132042 4.136574 3.768373 2.486140 1.399963 31 C 8.829161 7.727440 6.621071 5.705808 4.230027 32 H 6.300928 7.323293 9.049953 9.458611 10.885459 33 H 5.009114 6.461303 8.796604 8.608525 9.784988 34 H 2.958262 3.071777 4.308200 4.677417 6.004414 35 H 4.901046 5.296913 6.720832 6.267625 6.931791 36 H 1.085112 2.129323 4.479588 3.912023 4.949908 37 H 4.931904 3.482902 1.080069 2.211095 2.943463 38 H 6.288518 4.840744 2.738092 2.738112 2.162548 39 H 8.220287 6.865520 5.071775 4.653461 3.404575 40 H 6.952507 6.157146 5.889900 4.632749 3.404705 41 H 4.482968 3.743221 4.034634 2.678509 2.147341 42 H 2.758163 4.153743 6.486645 6.217604 7.369580 43 H 3.079027 4.114754 6.091795 6.150711 7.439160 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.408117 1.399711 0.000000 29 C 2.788088 2.425520 1.399099 0.000000 30 C 2.412985 2.787992 2.408015 1.386062 0.000000 31 C 3.720073 2.453928 1.435332 2.454405 3.720756 32 H 11.916954 13.233485 13.607089 12.723678 11.350502 33 H 11.055619 12.180323 12.175401 11.040660 9.792639 34 H 6.976270 8.236843 8.640892 7.888225 6.561890 35 H 8.112160 8.931333 8.722455 7.644633 6.675690 36 H 6.252717 7.322120 7.323355 6.253133 4.965735 37 H 2.923249 4.253415 5.283154 5.303747 4.304141 38 H 1.084281 2.131228 3.384692 3.872207 3.401767 39 H 2.146852 1.083920 2.157180 3.407395 3.871895 40 H 3.872114 3.407536 2.156612 1.084032 2.147577 41 H 3.392355 3.871275 3.392463 2.144803 1.083319 42 H 8.611113 9.732376 9.778235 8.710419 7.443202 43 H 8.506883 9.733348 10.015683 9.133028 7.816778 31 32 33 34 35 31 C 0.000000 32 H 15.015509 0.000000 33 H 13.464214 4.166266 0.000000 34 H 10.028358 5.510262 6.084030 0.000000 35 H 9.826252 7.932395 7.022556 4.190592 0.000000 36 H 8.641236 6.871044 4.872050 3.967768 5.152372 37 H 6.622992 9.745615 9.774595 5.011710 7.523410 38 H 4.583132 11.782803 11.261348 6.917711 8.555115 39 H 2.675317 14.049821 13.152286 9.041389 9.885021 40 H 2.676204 13.187852 11.227467 8.470655 7.735396 41 H 4.596451 10.717187 8.921283 6.124991 5.919974 42 H 11.086384 5.194981 2.572973 4.783115 6.260394 43 H 11.379362 4.811350 3.528166 4.756842 7.320124 36 37 38 39 40 36 H 0.000000 37 H 5.551771 0.000000 38 H 6.590311 2.280415 0.000000 39 H 8.311499 4.707178 2.454206 0.000000 40 H 6.584158 6.321338 4.956204 4.302510 0.000000 41 H 4.187718 4.775650 4.295761 4.955181 2.475921 42 H 2.492002 7.492758 8.823832 10.687300 8.989235 43 H 3.221448 6.969264 8.510313 10.584566 9.590104 41 42 43 41 H 0.000000 42 H 6.649921 0.000000 43 H 7.218097 1.776394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253794 0.0643016 0.0619168 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3407868575 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3066555462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000825 0.000834 -0.000544 Rot= 1.000000 -0.000020 0.000011 0.000041 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1311. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1223 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3035. Iteration 1 A^-1*A deviation from orthogonality is 4.15D-15 for 3234 3108. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273252 A.U. after 9 cycles NFock= 9 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 0.000022943 0.000040030 -0.000014092 2 9 0.000009106 0.000015252 0.000001568 3 9 0.000011166 0.000019591 -0.000018354 4 8 -0.000010859 0.000089609 0.000099303 5 1 0.000025886 -0.000023829 -0.000083373 6 7 -0.000020884 -0.000062954 0.000112684 7 7 0.000005158 -0.000010172 -0.000024014 8 7 0.000035173 -0.000007661 0.000090293 9 7 0.000002859 -0.000027705 -0.000012666 10 7 0.000008909 -0.000024520 -0.000034850 11 6 -0.000003021 0.000037795 -0.000084244 12 6 -0.000009331 0.000047161 -0.000065142 13 6 -0.000016483 0.000005862 -0.000000836 14 6 0.000002789 -0.000088498 -0.000003664 15 6 -0.000022670 0.000053279 -0.000028694 16 6 -0.000005705 -0.000059551 -0.000003861 17 6 -0.000001885 0.000026018 0.000020330 18 6 0.000027724 -0.000040248 -0.000020538 19 6 -0.000032184 0.000020545 0.000040952 20 6 -0.000002505 -0.000026094 0.000000940 21 6 -0.000010158 0.000013972 -0.000010206 22 6 0.000000607 -0.000019900 0.000010524 23 6 -0.000010350 -0.000000922 0.000014296 24 6 0.000002073 0.000013173 -0.000005571 25 6 0.000001376 -0.000021324 0.000005903 26 6 -0.000005788 0.000033407 0.000020901 27 6 0.000021751 -0.000007588 -0.000057284 28 6 -0.000005546 0.000016458 0.000025107 29 6 -0.000002973 -0.000060385 -0.000022276 30 6 -0.000002741 0.000026631 0.000009450 31 6 -0.000014444 0.000031844 0.000038913 32 1 0.000000932 -0.000006473 -0.000010165 33 1 0.000007099 0.000012426 -0.000011562 34 1 -0.000001350 -0.000001855 -0.000001054 35 1 -0.000015101 0.000008101 -0.000013404 36 1 -0.000000283 0.000010180 0.000015168 37 1 -0.000005432 -0.000007297 0.000012118 38 1 0.000003533 -0.000018869 -0.000008660 39 1 -0.000005543 -0.000002918 0.000015980 40 1 -0.000003213 0.000014187 0.000008699 41 1 0.000003871 -0.000004038 -0.000007668 42 1 0.000003913 0.000003584 -0.000001999 43 1 0.000011581 -0.000016303 0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112684 RMS 0.000030186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089811 RMS 0.000015650 Search for a local minimum. Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.57D-07 DEPred=-2.53D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.71D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00145 0.00438 0.01063 0.01090 0.01143 Eigenvalues --- 0.01342 0.01457 0.01537 0.01643 0.01788 Eigenvalues --- 0.01811 0.01833 0.01868 0.01968 0.02072 Eigenvalues --- 0.02099 0.02114 0.02155 0.02158 0.02170 Eigenvalues --- 0.02187 0.02188 0.02213 0.02215 0.02217 Eigenvalues --- 0.02330 0.02368 0.02418 0.02466 0.02488 Eigenvalues --- 0.02522 0.02622 0.02751 0.02889 0.03446 Eigenvalues --- 0.03999 0.04580 0.05167 0.05714 0.06626 Eigenvalues --- 0.07341 0.08712 0.09175 0.10894 0.12135 Eigenvalues --- 0.12904 0.15787 0.15863 0.15985 0.15996 Eigenvalues --- 0.16000 0.16001 0.16006 0.16030 0.16087 Eigenvalues --- 0.16711 0.17638 0.17948 0.20419 0.20897 Eigenvalues --- 0.22023 0.22744 0.22987 0.23024 0.23391 Eigenvalues --- 0.23932 0.24151 0.24259 0.24613 0.24721 Eigenvalues --- 0.24935 0.25001 0.25124 0.25781 0.26176 Eigenvalues --- 0.28444 0.30076 0.30361 0.31156 0.32409 Eigenvalues --- 0.33027 0.33563 0.34002 0.34529 0.35017 Eigenvalues --- 0.35017 0.35101 0.35180 0.35313 0.35356 Eigenvalues --- 0.35398 0.35429 0.35576 0.35704 0.35748 Eigenvalues --- 0.35934 0.35970 0.36779 0.37887 0.40339 Eigenvalues --- 0.41945 0.42550 0.43886 0.45845 0.46414 Eigenvalues --- 0.46706 0.47802 0.48061 0.48433 0.49452 Eigenvalues --- 0.50353 0.51066 0.52079 0.52576 0.54268 Eigenvalues --- 0.55324 0.56204 0.57381 0.59154 0.60788 Eigenvalues --- 0.63270 0.66634 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.67801692D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04425 0.26262 -0.22659 -0.23631 0.07858 RFO-DIIS coefs: 0.09564 -0.02428 -0.02358 0.02967 0.00000 Iteration 1 RMS(Cart)= 0.00054188 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29290 -0.00003 -0.00007 -0.00002 -0.00010 3.29281 R2 3.23973 0.00002 -0.00001 0.00006 0.00005 3.23978 R3 2.53752 -0.00001 0.00018 -0.00013 0.00005 2.53757 R4 2.55198 0.00002 -0.00016 0.00012 -0.00004 2.55194 R5 1.84786 0.00009 0.00000 0.00012 0.00012 1.84798 R6 2.60022 -0.00007 -0.00008 -0.00005 -0.00013 2.60010 R7 2.56045 -0.00006 -0.00000 -0.00009 -0.00009 2.56035 R8 2.49988 -0.00004 0.00008 -0.00010 -0.00002 2.49986 R9 2.55978 0.00006 -0.00010 0.00013 0.00003 2.55981 R10 2.49628 0.00002 0.00002 0.00002 0.00005 2.49632 R11 2.53292 0.00004 -0.00008 0.00010 0.00003 2.53295 R12 2.74573 -0.00001 0.00002 -0.00002 -0.00000 2.74573 R13 2.45962 -0.00002 0.00003 -0.00003 -0.00001 2.45962 R14 2.60222 -0.00001 -0.00006 0.00000 -0.00006 2.60216 R15 2.19187 -0.00004 -0.00001 -0.00001 -0.00002 2.19185 R16 2.04130 0.00001 0.00001 0.00002 0.00002 2.04132 R17 2.04006 0.00001 0.00001 0.00001 0.00001 2.04008 R18 2.86817 0.00000 -0.00012 0.00009 -0.00003 2.86814 R19 2.05274 0.00000 0.00001 0.00000 0.00001 2.05275 R20 2.06525 0.00002 0.00005 0.00001 0.00005 2.06530 R21 2.97303 0.00003 0.00031 -0.00002 0.00030 2.97333 R22 2.77520 0.00001 0.00000 -0.00001 -0.00000 2.77520 R23 2.79378 0.00002 0.00002 0.00001 0.00003 2.79381 R24 2.77596 0.00001 0.00002 -0.00004 -0.00003 2.77593 R25 2.99518 0.00001 -0.00016 0.00011 -0.00005 2.99512 R26 2.54475 0.00001 -0.00005 0.00005 0.00000 2.54476 R27 2.04478 0.00000 0.00001 -0.00001 -0.00000 2.04478 R28 2.73628 -0.00003 -0.00005 -0.00003 -0.00008 2.73620 R29 2.55411 -0.00002 0.00003 -0.00002 0.00000 2.55412 R30 2.05710 0.00001 -0.00001 0.00003 0.00002 2.05712 R31 2.52662 0.00001 0.00010 -0.00003 0.00006 2.52668 R32 2.79158 -0.00000 -0.00002 0.00001 -0.00001 2.79157 R33 2.05056 0.00001 0.00003 0.00000 0.00003 2.05060 R34 2.58402 -0.00000 0.00000 0.00001 0.00001 2.58403 R35 2.04104 0.00001 0.00002 0.00000 0.00002 2.04106 R36 2.78909 -0.00001 0.00001 -0.00001 -0.00000 2.78909 R37 2.64663 -0.00001 -0.00002 -0.00000 -0.00002 2.64661 R38 2.64555 0.00000 -0.00009 0.00006 -0.00003 2.64551 R39 2.61826 -0.00002 0.00004 -0.00005 -0.00001 2.61826 R40 2.04899 0.00002 0.00002 0.00001 0.00004 2.04903 R41 2.64507 0.00001 -0.00005 0.00004 -0.00002 2.64505 R42 2.04831 0.00001 0.00001 0.00002 0.00003 2.04834 R43 2.64391 -0.00001 -0.00004 0.00001 -0.00003 2.64389 R44 2.71238 0.00001 0.00008 -0.00004 0.00004 2.71242 R45 2.61928 -0.00001 0.00007 -0.00005 0.00002 2.61930 R46 2.04852 0.00002 -0.00001 0.00003 0.00003 2.04855 R47 2.04718 0.00001 0.00003 -0.00001 0.00002 2.04719 A1 1.55400 0.00001 -0.00003 0.00001 -0.00002 1.55398 A2 1.86579 0.00000 0.00010 -0.00005 0.00006 1.86584 A3 1.79388 0.00007 -0.00017 0.00024 0.00007 1.79395 A4 1.79347 0.00002 -0.00013 0.00017 0.00004 1.79351 A5 1.91014 -0.00004 0.00010 -0.00015 -0.00005 1.91008 A6 2.09557 0.00003 -0.00001 0.00004 0.00003 2.09560 A7 2.27725 0.00001 -0.00010 0.00011 0.00001 2.27726 A8 1.94962 0.00001 -0.00001 0.00002 0.00001 1.94963 A9 2.00073 -0.00004 0.00017 -0.00022 -0.00005 2.00068 A10 2.15864 0.00002 -0.00013 0.00013 -0.00000 2.15864 A11 2.12381 0.00002 -0.00004 0.00009 0.00005 2.12387 A12 1.92653 -0.00002 0.00004 -0.00005 -0.00001 1.92652 A13 2.21270 -0.00001 -0.00010 0.00001 -0.00009 2.21261 A14 2.14395 0.00002 0.00006 0.00004 0.00010 2.14405 A15 1.92511 0.00001 0.00006 -0.00002 0.00004 1.92515 A16 1.88947 -0.00001 -0.00004 0.00001 -0.00002 1.88944 A17 1.90525 -0.00000 -0.00009 0.00002 -0.00007 1.90518 A18 1.96132 -0.00000 -0.00001 -0.00001 -0.00002 1.96130 A19 1.87605 0.00000 0.00011 -0.00004 0.00007 1.87613 A20 1.90607 0.00000 -0.00004 0.00004 -0.00000 1.90607 A21 1.97526 0.00000 0.00009 -0.00005 0.00004 1.97531 A22 2.00642 -0.00001 0.00001 -0.00005 -0.00003 2.00638 A23 2.00743 0.00000 -0.00010 0.00006 -0.00004 2.00739 A24 2.11511 0.00001 -0.00004 0.00003 -0.00001 2.11510 A25 2.11108 -0.00000 0.00007 -0.00000 0.00007 2.11115 A26 2.02671 -0.00002 -0.00012 -0.00002 -0.00014 2.02657 A27 2.16539 0.00002 0.00004 0.00005 0.00009 2.16548 A28 1.95055 0.00001 -0.00002 0.00007 0.00006 1.95061 A29 2.07582 -0.00000 0.00020 -0.00009 0.00011 2.07593 A30 2.09400 -0.00000 -0.00007 -0.00006 -0.00012 2.09388 A31 2.09887 -0.00003 -0.00003 -0.00008 -0.00011 2.09876 A32 2.08242 0.00002 0.00004 0.00004 0.00008 2.08250 A33 2.10177 0.00001 -0.00001 0.00004 0.00003 2.10180 A34 2.10831 0.00001 -0.00013 0.00009 -0.00004 2.10827 A35 2.07588 -0.00003 -0.00001 -0.00007 -0.00008 2.07580 A36 2.08276 0.00002 0.00014 -0.00001 0.00013 2.08289 A37 2.03766 0.00001 -0.00000 0.00009 0.00009 2.03775 A38 2.06268 -0.00001 0.00007 -0.00009 -0.00001 2.06267 A39 2.16812 -0.00001 -0.00010 0.00003 -0.00007 2.16806 A40 2.12533 -0.00000 -0.00002 -0.00007 -0.00009 2.12524 A41 2.06057 0.00003 0.00005 0.00000 0.00005 2.06062 A42 2.11443 -0.00002 -0.00004 -0.00001 -0.00006 2.11438 A43 2.10317 -0.00001 0.00001 0.00001 0.00003 2.10320 A44 2.19284 -0.00002 0.00006 -0.00004 0.00002 2.19286 A45 2.02740 0.00002 -0.00007 0.00008 0.00001 2.02741 A46 2.13102 -0.00001 0.00011 -0.00001 0.00010 2.13112 A47 1.92789 0.00001 -0.00014 0.00007 -0.00006 1.92782 A48 1.94582 -0.00001 -0.00005 -0.00004 -0.00009 1.94573 A49 1.99226 -0.00000 0.00003 -0.00000 0.00003 1.99229 A50 2.19539 0.00001 0.00005 -0.00001 0.00004 2.19544 A51 2.09543 -0.00001 -0.00008 0.00001 -0.00007 2.09536 A52 1.93194 -0.00002 0.00003 -0.00004 -0.00000 1.93194 A53 2.10245 0.00002 -0.00013 0.00011 -0.00002 2.10242 A54 2.24874 0.00000 0.00010 -0.00008 0.00002 2.24876 A55 1.99692 -0.00000 -0.00003 0.00001 -0.00002 1.99690 A56 2.07801 -0.00000 -0.00002 0.00000 -0.00002 2.07799 A57 2.20821 0.00000 0.00005 -0.00001 0.00004 2.20825 A58 2.11844 0.00000 0.00003 0.00000 0.00003 2.11847 A59 2.08781 -0.00000 -0.00001 -0.00000 -0.00001 2.08780 A60 2.07693 0.00000 -0.00002 0.00000 -0.00002 2.07691 A61 2.10758 0.00000 0.00001 0.00001 0.00002 2.10760 A62 2.10235 -0.00001 0.00000 -0.00004 -0.00004 2.10231 A63 2.07319 0.00001 -0.00001 0.00003 0.00002 2.07321 A64 2.08869 0.00001 0.00001 0.00002 0.00003 2.08873 A65 2.09925 0.00000 -0.00001 0.00004 0.00003 2.09928 A66 2.09523 -0.00001 -0.00000 -0.00006 -0.00006 2.09516 A67 2.09680 -0.00002 -0.00002 -0.00005 -0.00007 2.09672 A68 2.09248 0.00001 0.00003 0.00001 0.00004 2.09252 A69 2.09390 0.00001 -0.00001 0.00004 0.00003 2.09393 A70 2.08864 0.00002 -0.00000 0.00006 0.00006 2.08871 A71 2.09504 -0.00002 0.00001 -0.00008 -0.00006 2.09498 A72 2.09950 -0.00000 -0.00001 0.00001 -0.00000 2.09949 A73 2.10769 -0.00001 0.00002 -0.00004 -0.00002 2.10767 A74 2.07961 -0.00000 0.00001 -0.00004 -0.00003 2.07958 A75 2.09589 0.00001 -0.00004 0.00008 0.00005 2.09593 A76 3.14161 -0.00001 0.00018 -0.00027 -0.00009 3.14152 A77 3.14152 0.00000 0.00002 0.00006 0.00008 3.14160 D1 0.00702 0.00000 -0.00002 0.00003 0.00002 0.00703 D2 3.13285 0.00000 0.00009 0.00004 0.00013 3.13298 D3 -0.00806 -0.00000 0.00003 -0.00005 -0.00002 -0.00808 D4 3.12259 0.00000 0.00008 -0.00005 0.00003 3.12262 D5 -0.85127 0.00000 0.00050 -0.00009 0.00040 -0.85087 D6 1.68189 0.00001 0.00057 -0.00017 0.00040 1.68229 D7 2.90455 0.00000 0.00038 -0.00011 0.00027 2.90482 D8 -0.00784 -0.00001 -0.00007 -0.00005 -0.00012 -0.00796 D9 3.13429 0.00000 -0.00002 0.00003 0.00001 3.13430 D10 0.00684 0.00001 0.00013 0.00006 0.00019 0.00702 D11 -3.13167 0.00000 0.00002 0.00002 0.00003 -3.13164 D12 -0.00087 -0.00000 0.00010 0.00002 0.00011 -0.00075 D13 3.11989 -0.00001 -0.00052 0.00005 -0.00047 3.11941 D14 0.00551 0.00001 -0.00001 0.00002 0.00001 0.00552 D15 -3.13661 -0.00000 -0.00007 -0.00006 -0.00012 -3.13673 D16 -0.00400 -0.00001 -0.00015 -0.00005 -0.00020 -0.00419 D17 3.13465 -0.00000 -0.00004 -0.00001 -0.00005 3.13460 D18 -3.12188 0.00000 0.00055 -0.00009 0.00047 -3.12141 D19 0.01677 0.00001 0.00066 -0.00004 0.00061 0.01739 D20 -0.83968 -0.00000 -0.00013 -0.00027 -0.00040 -0.84008 D21 -2.99218 -0.00000 -0.00014 -0.00025 -0.00039 -2.99257 D22 1.21791 0.00000 -0.00002 -0.00032 -0.00033 1.21757 D23 2.27607 -0.00001 -0.00090 -0.00023 -0.00113 2.27495 D24 0.12358 -0.00001 -0.00090 -0.00021 -0.00111 0.12247 D25 -1.94952 -0.00001 -0.00078 -0.00028 -0.00106 -1.95058 D26 -0.00388 -0.00000 -0.00001 0.00000 -0.00001 -0.00388 D27 -3.13070 -0.00000 -0.00011 -0.00001 -0.00012 -3.13081 D28 -0.00261 -0.00000 0.00003 -0.00004 -0.00001 -0.00262 D29 -3.13503 -0.00000 0.00008 -0.00006 0.00002 -3.13501 D30 1.17447 0.00001 -0.00031 0.00013 -0.00018 1.17429 D31 -1.31643 0.00001 -0.00041 0.00024 -0.00017 -1.31659 D32 -2.62192 0.00001 -0.00025 0.00017 -0.00008 -2.62200 D33 -2.99862 0.00000 -0.00032 0.00012 -0.00020 -2.99881 D34 0.79367 -0.00000 -0.00042 0.00024 -0.00018 0.79349 D35 -0.51182 0.00000 -0.00026 0.00016 -0.00010 -0.51192 D36 -0.90101 0.00000 -0.00030 0.00014 -0.00016 -0.90117 D37 2.89128 0.00000 -0.00040 0.00025 -0.00015 2.89113 D38 1.58579 0.00000 -0.00024 0.00018 -0.00006 1.58573 D39 -0.03335 0.00000 -0.00048 0.00021 -0.00027 -0.03361 D40 -2.58324 -0.00001 -0.00029 -0.00000 -0.00029 -2.58353 D41 2.44684 0.00001 -0.00035 0.00009 -0.00025 2.44659 D42 -0.10306 -0.00000 -0.00016 -0.00012 -0.00028 -0.10334 D43 0.07932 0.00001 0.00021 0.00004 0.00025 0.07957 D44 2.67446 0.00000 0.00006 0.00003 0.00008 2.67454 D45 -2.39630 0.00001 0.00008 0.00004 0.00012 -2.39618 D46 0.19884 0.00000 -0.00007 0.00002 -0.00005 0.19879 D47 -2.88715 -0.00001 0.00020 -0.00014 0.00006 -2.88709 D48 0.27126 -0.00001 -0.00001 -0.00003 -0.00004 0.27122 D49 -0.26626 0.00000 0.00006 0.00004 0.00011 -0.26616 D50 2.89215 0.00000 -0.00015 0.00016 0.00000 2.89215 D51 2.29337 0.00000 0.00022 -0.00009 0.00013 2.29350 D52 -0.83141 0.00000 0.00001 0.00003 0.00003 -0.83138 D53 0.04270 0.00000 -0.00036 0.00020 -0.00016 0.04254 D54 3.07809 0.00000 -0.00015 0.00020 0.00005 3.07814 D55 -2.52939 0.00000 -0.00014 0.00002 -0.00013 -2.52951 D56 0.50600 0.00000 0.00006 0.00002 0.00008 0.50608 D57 1.20097 0.00000 -0.00041 0.00016 -0.00025 1.20073 D58 -2.04682 0.00000 -0.00020 0.00017 -0.00004 -2.04686 D59 -0.22888 -0.00001 -0.00039 0.00008 -0.00031 -0.22919 D60 -2.56882 -0.00001 -0.00027 0.00008 -0.00019 -2.56902 D61 2.28246 -0.00001 -0.00019 -0.00002 -0.00021 2.28225 D62 -0.05748 -0.00000 -0.00007 -0.00003 -0.00009 -0.05757 D63 3.13081 -0.00000 0.00002 -0.00004 -0.00002 3.13079 D64 -0.20547 -0.00000 0.00005 -0.00003 0.00002 -0.20545 D65 -0.02778 -0.00000 0.00024 -0.00016 0.00008 -0.02770 D66 2.91912 -0.00000 0.00026 -0.00014 0.00012 2.91925 D67 -2.84213 0.00000 -0.00029 0.00001 -0.00028 -2.84241 D68 0.47510 -0.00000 -0.00012 -0.00021 -0.00033 0.47477 D69 0.49051 -0.00000 -0.00030 -0.00002 -0.00032 0.49019 D70 -2.47545 -0.00001 -0.00013 -0.00024 -0.00038 -2.47583 D71 -0.25669 0.00001 0.00046 0.00008 0.00054 -0.25615 D72 2.69753 0.00002 0.00030 0.00030 0.00061 2.69814 D73 2.78093 -0.00001 -0.00011 -0.00007 -0.00018 2.78075 D74 -0.25114 -0.00001 -0.00033 -0.00008 -0.00040 -0.25155 D75 -0.06060 -0.00001 -0.00043 -0.00017 -0.00059 -0.06120 D76 3.06437 -0.00001 -0.00031 -0.00016 -0.00047 3.06390 D77 1.27326 -0.00001 -0.00012 -0.00023 -0.00035 1.27291 D78 -1.88495 -0.00001 -0.00000 -0.00023 -0.00023 -1.88518 D79 -2.67713 -0.00000 -0.00028 -0.00018 -0.00046 -2.67759 D80 0.44784 -0.00000 -0.00016 -0.00017 -0.00033 0.44751 D81 0.00785 0.00000 -0.00004 0.00007 0.00002 0.00787 D82 3.13946 0.00000 -0.00010 0.00009 -0.00001 3.13945 D83 -3.12163 -0.00000 -0.00009 0.00006 -0.00003 -3.12167 D84 0.00998 -0.00000 -0.00014 0.00008 -0.00007 0.00991 D85 -2.95273 -0.00000 -0.00004 -0.00005 -0.00009 -2.95283 D86 0.18921 -0.00000 -0.00002 -0.00005 -0.00006 0.18914 D87 0.19926 -0.00000 0.00002 -0.00008 -0.00006 0.19920 D88 -2.94199 -0.00000 0.00004 -0.00007 -0.00003 -2.94202 D89 -3.13240 0.00000 0.00001 0.00003 0.00004 -3.13237 D90 0.02155 0.00000 -0.00001 0.00006 0.00005 0.02161 D91 0.00885 0.00000 -0.00001 0.00002 0.00001 0.00885 D92 -3.12038 0.00000 -0.00003 0.00005 0.00002 -3.12036 D93 3.13439 -0.00000 -0.00001 -0.00003 -0.00004 3.13435 D94 -0.00610 -0.00000 0.00000 -0.00006 -0.00006 -0.00616 D95 -0.00686 -0.00000 0.00001 -0.00002 -0.00001 -0.00688 D96 3.13583 -0.00000 0.00002 -0.00005 -0.00003 3.13581 D97 -0.00481 0.00000 0.00001 0.00000 0.00001 -0.00480 D98 -3.14013 0.00000 -0.00000 0.00001 0.00000 -3.14013 D99 3.12462 -0.00000 0.00002 -0.00003 -0.00001 3.12461 D100 -0.01070 -0.00000 0.00001 -0.00002 -0.00001 -0.01071 D101 -0.00131 -0.00000 0.00000 -0.00002 -0.00002 -0.00132 D102 -3.13954 -0.00000 0.00002 -0.00004 -0.00002 -3.13956 D103 3.13403 -0.00000 0.00002 -0.00003 -0.00001 3.13402 D104 -0.00421 -0.00000 0.00003 -0.00004 -0.00002 -0.00422 D105 0.00326 0.00000 -0.00001 0.00002 0.00001 0.00327 D106 -3.14005 0.00000 -0.00001 0.00002 0.00001 -3.14004 D107 3.14149 0.00000 -0.00002 0.00004 0.00001 3.14150 D108 -0.00182 0.00000 -0.00002 0.00003 0.00001 -0.00181 D109 0.00088 -0.00000 0.00001 0.00000 0.00001 0.00089 D110 3.14137 0.00000 -0.00001 0.00003 0.00002 3.14138 D111 -3.13899 0.00000 0.00000 0.00001 0.00001 -3.13898 D112 0.00149 0.00000 -0.00001 0.00003 0.00002 0.00151 Item Value Threshold Converged? Maximum Force 0.000090 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.002441 0.000006 NO RMS Displacement 0.000542 0.000004 NO Predicted change in Energy=-1.180450D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.710982 5.249435 7.304203 2 9 0 -1.091868 8.019087 3.888739 3 9 0 3.926912 9.707925 4.030191 4 8 0 3.114040 5.636461 4.848765 5 1 0 3.287349 5.419548 3.911097 6 7 0 5.231749 7.469591 0.930237 7 7 0 4.365404 6.041379 2.440946 8 7 0 4.964840 7.083033 3.065886 9 7 0 2.061099 7.508011 8.471386 10 7 0 -0.520830 9.403080 15.383974 11 6 0 4.549510 6.322469 1.163398 12 6 0 5.470360 7.921475 2.150417 13 6 0 4.957301 7.163726 4.516600 14 6 0 3.556870 6.923504 5.050144 15 6 0 2.444788 8.031863 4.947904 16 6 0 1.085504 7.560398 4.607624 17 6 0 0.142639 8.436815 4.212269 18 6 0 0.383927 9.856141 4.366563 19 6 0 1.673065 10.261040 4.335739 20 6 0 2.685526 9.396807 4.461268 21 6 0 3.108522 7.545673 6.302577 22 6 0 2.327692 6.878027 7.364074 23 6 0 1.054117 5.471383 8.872161 24 6 0 1.338830 6.723392 9.342504 25 6 0 0.940525 7.282495 10.649068 26 6 0 0.406090 6.470591 11.657363 27 6 0 0.026350 7.010934 12.875353 28 6 0 0.183463 8.382870 13.103985 29 6 0 0.722863 9.203715 12.107643 30 6 0 1.097011 8.652240 10.892289 31 6 0 -0.206055 8.947162 14.364972 32 1 0 4.178676 5.676455 0.381079 33 1 0 5.990607 8.830304 2.412766 34 1 0 0.852710 6.507277 4.694654 35 1 0 -0.450008 10.490230 4.662359 36 1 0 3.751247 8.319684 6.709169 37 1 0 0.493814 4.680116 9.348114 38 1 0 0.292866 5.403543 11.501486 39 1 0 -0.385173 6.375160 13.650823 40 1 0 0.845162 10.265806 12.286972 41 1 0 1.515196 9.281645 10.116034 42 1 0 5.348892 8.134913 4.805453 43 1 0 5.602435 6.380595 4.922755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.214627 0.000000 3 F 5.958829 5.297201 0.000000 4 O 2.854389 4.928308 4.231742 0.000000 5 H 3.745269 5.092705 4.337442 0.977910 0.000000 6 N 7.612643 7.003057 4.040105 4.816630 4.107176 7 N 5.596821 5.982412 4.020141 2.743623 1.926194 8 N 5.649160 6.183607 2.982823 2.949015 2.509092 9 N 2.566333 5.585969 5.295762 4.211267 5.163488 10 N 9.355023 11.592323 12.197694 11.763942 12.727831 11 C 6.849681 6.490851 4.479670 4.014114 3.155656 12 C 6.916229 6.789266 3.017811 4.249072 3.758347 13 C 4.687625 6.141522 2.787694 2.416709 2.489485 14 C 3.360147 4.915275 2.988350 1.375911 1.905769 15 C 3.719210 3.691873 2.418279 2.489112 2.934121 16 C 3.606011 2.338405 3.608171 2.806179 3.149050 17 C 4.709474 1.342824 3.996197 4.132351 4.368501 18 C 5.622504 2.404383 3.562002 5.048934 5.321716 19 C 5.824895 3.587620 2.340752 4.870968 5.121159 20 C 5.121788 4.061356 1.350430 3.804469 4.059984 21 C 2.868638 4.867650 3.241734 2.399727 3.204928 22 C 1.742478 5.007331 4.656244 2.913178 3.869257 23 C 1.714416 5.994209 7.045986 4.523079 5.440787 24 C 2.542778 6.109883 6.620142 4.952422 5.915819 25 C 3.989369 7.097552 7.655767 6.409143 7.374172 26 C 4.705738 8.061838 9.002793 7.374671 8.331325 27 C 6.081002 9.111862 10.036187 8.709140 9.670807 28 C 6.766772 9.310187 9.904692 9.180398 10.145175 29 C 6.299662 8.499822 8.704332 8.434117 9.385088 30 C 4.983012 7.364903 7.497413 7.048937 7.999058 31 C 8.197724 10.554499 11.156518 10.608580 11.572875 32 H 7.362167 6.750573 5.443541 4.592958 3.649861 33 H 7.420510 7.279974 2.764980 4.940583 4.602810 34 H 3.021348 2.591612 4.487357 2.428102 2.779313 35 H 6.254211 2.667774 4.490999 6.024638 6.343820 36 H 3.734057 5.612571 3.022416 3.326684 4.056501 37 H 2.446057 6.593019 8.083646 5.293800 6.157252 38 H 4.433057 8.167771 9.357043 7.229936 8.159730 39 H 6.777958 9.924727 11.057033 9.500863 10.452889 40 H 7.123315 8.906748 8.830790 9.050170 9.980270 41 H 4.919700 6.868045 6.560151 6.602105 7.520477 42 H 5.272962 6.506701 2.257748 3.352417 3.524633 43 H 4.700450 6.969042 3.830818 2.598331 2.703089 6 7 8 9 10 6 N 0.000000 7 N 2.252240 0.000000 8 N 2.186702 1.354591 0.000000 9 N 8.180674 6.620199 6.150752 0.000000 10 N 15.676131 14.237216 13.682489 7.618499 0.000000 11 C 1.354881 1.320998 2.090554 7.810531 15.408547 12 C 1.322867 2.200022 1.340380 7.193654 14.601936 13 C 3.609831 2.432765 1.452976 4.913944 12.374346 14 C 4.480744 2.870503 2.438260 3.779401 11.382617 15 C 4.921885 3.733046 3.285260 3.582815 10.935570 16 C 5.542813 4.214221 4.201677 3.985371 11.050136 17 C 6.132397 5.167924 5.138146 4.762692 11.233025 18 C 6.403541 5.840597 5.510595 5.017588 11.063779 19 C 5.661612 5.352052 4.748477 4.983303 11.296583 20 C 4.760840 4.261759 3.534956 4.476439 11.383597 21 C 5.777190 4.330687 3.759804 2.408785 9.954593 22 C 7.083626 5.393463 5.046880 1.301573 8.877431 23 C 9.193454 7.256035 7.183592 2.307052 7.768038 24 C 9.299348 7.566822 7.257632 1.377006 6.865743 25 C 10.625690 8.980169 8.587174 2.459440 5.389970 26 C 11.804924 10.040057 9.745295 3.737077 4.831802 27 C 13.038112 11.342147 10.982693 4.876702 3.509266 28 C 13.210580 11.690664 11.194400 5.074630 2.595228 29 C 12.176684 10.803402 10.210045 4.229498 3.510109 30 C 10.850678 9.429963 8.869899 2.845962 4.832847 31 C 14.568632 13.096726 12.565130 6.476535 1.159875 32 H 2.150784 2.100258 3.131245 8.561062 16.157349 33 H 2.150651 3.228030 2.128783 7.341414 14.525120 34 H 5.854303 4.199438 4.460268 4.089667 11.159474 35 H 7.438774 6.922077 6.593808 5.450502 10.776824 36 H 6.025828 4.877048 4.034307 2.573096 9.730192 37 H 10.054345 8.034378 8.076539 3.349929 7.730944 38 H 11.849575 9.954185 9.788125 4.091081 5.633126 39 H 13.948509 12.179522 11.881272 5.839021 3.491492 40 H 12.491453 11.277505 10.589156 4.862369 3.493087 41 H 10.073489 8.805112 8.150984 2.479648 5.649012 42 H 3.933659 3.307722 2.068826 4.964036 12.164169 43 H 4.154939 2.793688 2.085164 5.138571 12.492674 11 12 13 14 15 11 C 0.000000 12 C 2.092605 0.000000 13 C 3.481088 2.536973 0.000000 14 C 4.056276 3.614665 1.517755 0.000000 15 C 4.655574 4.122160 2.693029 1.573417 0.000000 16 C 5.039296 5.039366 3.893128 2.590195 1.478419 17 C 5.760780 5.735976 4.989422 3.827417 2.450517 18 C 6.332392 5.875886 5.309176 4.374382 2.813022 19 C 5.818077 4.966753 4.517993 3.898492 2.437115 20 C 4.878723 3.907932 3.186012 2.687610 1.468959 21 C 5.475750 4.791653 2.598765 1.468570 1.584950 22 C 6.610106 6.176355 3.886460 2.620537 2.680099 23 C 8.506888 8.407615 6.088495 4.793771 4.887721 24 C 8.795850 8.380397 6.047857 4.835711 4.716752 25 C 10.194330 9.651672 7.331832 6.190484 5.943706 26 C 11.283314 10.868942 8.496143 7.334022 7.184059 27 C 12.573896 12.061948 9.705997 8.585226 8.350784 28 C 12.879645 12.171475 9.900455 8.852908 8.471037 29 C 11.946602 11.105368 8.928378 7.939726 7.456549 30 C 10.582954 9.802067 7.600455 6.570395 6.126752 31 C 14.275363 13.508111 11.261941 10.247967 9.825778 32 H 1.080219 3.136737 4.463268 4.872570 5.423117 33 H 3.150701 1.079562 2.875990 4.063831 4.431395 34 H 5.115687 5.458551 4.160563 2.759003 2.218830 35 H 7.389733 6.925252 6.350265 5.378382 3.808536 36 H 5.948250 4.888368 2.756476 2.177032 2.211726 37 H 9.280925 9.331627 7.030971 5.734775 5.865353 38 H 11.217821 10.981298 8.581598 7.388086 7.381618 39 H 13.427199 12.997603 10.611215 9.476923 9.300223 40 H 12.369560 11.385872 9.322621 8.419977 7.836532 41 H 9.905225 8.996913 6.905601 5.949160 5.397747 42 H 4.145905 2.666369 1.086270 2.176862 2.909421 43 H 3.904458 3.174525 1.092911 2.120215 3.563433 16 17 18 19 20 16 C 0.000000 17 C 1.346627 0.000000 18 C 2.412624 1.447934 0.000000 19 C 2.777159 2.384375 1.351581 0.000000 20 C 2.440059 2.729443 2.348897 1.337061 0.000000 21 C 2.639259 3.736306 4.063230 3.647219 2.645004 22 C 3.099465 4.139825 4.651071 4.587388 3.859868 23 C 4.748815 5.598140 6.322632 6.625937 6.125882 24 C 4.814960 5.539494 5.957008 6.139573 5.726011 25 C 6.049570 6.587978 6.811999 7.019008 6.767882 26 C 7.165759 7.704859 8.038545 8.341397 8.095823 27 C 8.353386 8.780414 8.979008 9.284389 9.141140 28 C 8.583606 8.891973 8.863028 9.090027 9.054554 29 C 7.686500 7.953723 7.775915 7.900843 7.896606 30 C 6.378814 6.751288 6.674052 6.775576 6.666018 31 C 9.939672 10.171500 10.056963 10.287997 10.326993 32 H 5.566025 6.211859 6.910425 6.552543 5.720004 33 H 5.521784 6.131213 6.025323 4.938217 3.929483 34 H 1.082049 2.111874 3.397395 3.859084 3.429733 35 H 3.308278 2.184108 1.088583 2.160244 3.326799 36 H 3.478390 4.389793 4.380337 3.704170 2.710907 37 H 5.578385 6.372834 7.184648 7.593501 7.136669 38 H 7.266749 7.896581 8.410770 8.766308 8.440122 39 H 9.238351 9.675500 9.945161 10.300835 10.149260 40 H 8.145513 8.309005 7.944397 7.994220 8.086021 41 H 5.787047 6.119811 5.887805 5.864807 5.775753 42 H 4.306470 5.248626 5.273151 4.272323 2.967213 43 H 4.679093 5.877261 6.294569 5.553592 4.221239 21 22 23 24 25 21 C 0.000000 22 C 1.477234 0.000000 23 C 3.889218 2.423833 0.000000 24 C 3.612355 2.217193 1.367411 0.000000 25 C 4.864305 3.588735 2.539770 1.475925 0.000000 26 C 6.093658 4.721323 3.029143 2.508483 1.400524 27 C 7.279225 5.973947 4.410451 3.779723 2.421943 28 C 7.450907 6.309426 5.209907 4.270536 2.794742 29 C 6.491476 5.521390 4.950593 3.765290 2.421962 30 C 5.131873 4.136510 3.768370 2.486114 1.399945 31 C 8.829089 7.727469 6.621182 5.705875 4.230095 32 H 6.301059 7.323396 9.050049 9.458749 10.885613 33 H 5.008724 6.460942 8.796309 8.608099 9.784463 34 H 2.958440 3.072268 4.308736 4.678197 6.005308 35 H 4.901416 5.297443 6.721135 6.268394 6.932809 36 H 1.085129 2.129268 4.479493 3.911823 4.949619 37 H 4.931877 3.482863 1.080081 2.211122 2.943537 38 H 6.288505 4.840744 2.738149 2.738110 2.162530 39 H 8.220263 6.865547 5.071882 4.653500 3.404594 40 H 6.952331 6.157099 5.889915 4.632742 3.404698 41 H 4.482716 3.743103 4.034590 2.678453 2.147318 42 H 2.758231 4.153787 6.486724 6.217541 7.369407 43 H 3.079110 4.114780 6.091935 6.150612 7.438918 26 27 28 29 30 26 C 0.000000 27 C 1.385523 0.000000 28 C 2.408130 1.399702 0.000000 29 C 2.788021 2.425448 1.399084 0.000000 30 C 2.412945 2.787964 2.408055 1.386072 0.000000 31 C 3.720118 2.453967 1.435353 2.454434 3.720818 32 H 11.917115 13.233651 13.607304 12.723855 11.350660 33 H 11.055209 12.179827 12.174780 11.039891 9.791899 34 H 6.977115 8.237741 8.641909 7.889236 6.562867 35 H 8.112982 8.932283 8.723721 7.646110 6.677088 36 H 6.252507 7.321852 7.323028 6.252690 4.965285 37 H 2.923376 4.253546 5.283301 5.303811 4.304195 38 H 1.084301 2.131255 3.384724 3.872160 3.401735 39 H 2.146879 1.083934 2.157146 3.407326 3.871882 40 H 3.872061 3.407468 2.156573 1.084046 2.147595 41 H 3.392320 3.871257 3.392515 2.144847 1.083328 42 H 8.611035 9.732218 9.777974 8.710020 7.442828 43 H 8.506765 9.733133 10.015333 9.132516 7.816301 31 32 33 34 35 31 C 0.000000 32 H 15.015747 0.000000 33 H 13.463562 4.166246 0.000000 34 H 10.029411 5.509922 6.082881 0.000000 35 H 9.827577 7.932623 7.021221 4.190708 0.000000 36 H 8.640908 6.871250 4.871811 3.967947 5.152790 37 H 6.623169 9.745697 9.774346 5.012187 7.523598 38 H 4.583198 11.782931 11.261073 6.918426 8.555695 39 H 2.675311 14.050018 13.151890 9.042277 9.885873 40 H 2.676185 13.188053 11.226584 8.471711 7.737089 41 H 4.596527 10.717316 8.920389 6.125959 5.921595 42 H 11.086099 5.195045 2.572997 4.783003 6.260610 43 H 11.378985 4.811415 3.528709 4.756886 7.320449 36 37 38 39 40 36 H 0.000000 37 H 5.551699 0.000000 38 H 6.590188 2.280513 0.000000 39 H 8.311300 4.707345 2.454267 0.000000 40 H 6.583662 6.321413 4.956170 4.302435 0.000000 41 H 4.187126 4.775666 4.295723 4.955178 2.475982 42 H 2.492137 7.492875 8.823868 10.687226 8.988738 43 H 3.221528 6.969465 8.510339 10.584454 9.589484 41 42 43 41 H 0.000000 42 H 6.649398 0.000000 43 H 7.217462 1.776421 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253425 0.0643010 0.0619180 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3197300625 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2855993937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000448 0.000323 -0.000199 Rot= 1.000000 -0.000007 0.000000 0.000015 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2319 1649. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2253 2162. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273265 A.U. after 7 cycles NFock= 7 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 0.000011017 0.000030000 0.000001407 2 9 0.000020445 0.000016568 0.000001187 3 9 0.000025862 0.000009977 -0.000019090 4 8 -0.000010981 0.000048574 0.000035783 5 1 0.000016796 -0.000013614 -0.000034067 6 7 -0.000014982 -0.000022287 0.000085191 7 7 -0.000004118 -0.000022596 -0.000017857 8 7 0.000007272 0.000012017 0.000053984 9 7 0.000010274 -0.000011162 -0.000016402 10 7 -0.000000453 -0.000009893 -0.000012793 11 6 -0.000001509 0.000010040 -0.000045523 12 6 0.000011165 0.000043323 -0.000059681 13 6 0.000012801 0.000001474 -0.000000933 14 6 -0.000008008 -0.000036797 0.000012711 15 6 -0.000015097 0.000020495 -0.000041641 16 6 0.000011162 -0.000030527 0.000001475 17 6 -0.000033965 0.000002749 0.000006717 18 6 0.000015616 -0.000020571 -0.000002881 19 6 -0.000008924 0.000018268 0.000015813 20 6 -0.000025199 -0.000031983 0.000014528 21 6 0.000012113 0.000015159 -0.000004115 22 6 0.000005114 0.000000090 -0.000002710 23 6 -0.000013448 -0.000015214 0.000014846 24 6 -0.000006305 -0.000003861 -0.000001070 25 6 -0.000000119 -0.000024539 0.000002083 26 6 -0.000008032 0.000008369 0.000020975 27 6 0.000009465 -0.000023596 -0.000033778 28 6 -0.000006532 0.000018733 0.000020520 29 6 0.000004763 -0.000026651 -0.000026949 30 6 -0.000001307 0.000039784 0.000015558 31 6 0.000001528 0.000006008 0.000003847 32 1 -0.000000403 -0.000003644 0.000000625 33 1 0.000003200 0.000005195 -0.000002123 34 1 0.000001752 -0.000000210 0.000001999 35 1 -0.000012732 -0.000000242 -0.000009000 36 1 -0.000003255 0.000000727 0.000008140 37 1 -0.000001629 -0.000000590 0.000009808 38 1 0.000002192 -0.000006445 -0.000003412 39 1 -0.000001715 -0.000003165 0.000005093 40 1 -0.000002034 0.000007114 0.000002787 41 1 -0.000000724 -0.000003131 0.000000789 42 1 0.000002926 -0.000001317 -0.000002086 43 1 -0.000003989 -0.000002630 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085191 RMS 0.000019129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051971 RMS 0.000010010 Search for a local minimum. Step number 15 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.34D-07 DEPred=-1.18D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.03D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00157 0.00405 0.01043 0.01086 0.01135 Eigenvalues --- 0.01204 0.01456 0.01527 0.01657 0.01787 Eigenvalues --- 0.01814 0.01833 0.01879 0.01947 0.02074 Eigenvalues --- 0.02097 0.02111 0.02154 0.02158 0.02187 Eigenvalues --- 0.02187 0.02195 0.02213 0.02215 0.02217 Eigenvalues --- 0.02323 0.02357 0.02386 0.02466 0.02486 Eigenvalues --- 0.02521 0.02609 0.02859 0.02928 0.03595 Eigenvalues --- 0.04058 0.04621 0.05175 0.05719 0.06656 Eigenvalues --- 0.07430 0.08761 0.09191 0.10758 0.12042 Eigenvalues --- 0.12986 0.15668 0.15859 0.15933 0.15995 Eigenvalues --- 0.16000 0.16001 0.16007 0.16028 0.16241 Eigenvalues --- 0.16713 0.17679 0.17857 0.20409 0.20935 Eigenvalues --- 0.21988 0.22775 0.22870 0.23200 0.23452 Eigenvalues --- 0.23838 0.24091 0.24283 0.24607 0.24782 Eigenvalues --- 0.24940 0.25002 0.25141 0.25815 0.26431 Eigenvalues --- 0.29053 0.30249 0.30370 0.31253 0.32861 Eigenvalues --- 0.33020 0.33219 0.34018 0.34623 0.34988 Eigenvalues --- 0.35055 0.35147 0.35211 0.35330 0.35349 Eigenvalues --- 0.35408 0.35435 0.35593 0.35669 0.35743 Eigenvalues --- 0.35935 0.35962 0.36388 0.38747 0.40670 Eigenvalues --- 0.41956 0.42477 0.42567 0.45796 0.46482 Eigenvalues --- 0.46848 0.47518 0.47901 0.48853 0.49396 Eigenvalues --- 0.50205 0.51066 0.51840 0.52909 0.54020 Eigenvalues --- 0.54774 0.56679 0.57068 0.59072 0.61318 Eigenvalues --- 0.62974 0.64733 1.28516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.43913843D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.96770 -0.87398 -0.10250 -0.00619 0.01497 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073976 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29281 -0.00001 -0.00010 0.00002 -0.00009 3.29272 R2 3.23978 0.00001 0.00005 -0.00000 0.00005 3.23983 R3 2.53757 -0.00003 0.00006 -0.00006 0.00000 2.53757 R4 2.55194 0.00003 -0.00004 0.00007 0.00002 2.55197 R5 1.84798 0.00004 0.00013 -0.00001 0.00012 1.84810 R6 2.60010 -0.00003 -0.00014 0.00001 -0.00013 2.59997 R7 2.56035 -0.00002 -0.00010 0.00002 -0.00008 2.56028 R8 2.49986 -0.00004 -0.00002 -0.00006 -0.00008 2.49977 R9 2.55981 0.00004 0.00003 0.00003 0.00005 2.55986 R10 2.49632 0.00000 0.00005 -0.00002 0.00003 2.49635 R11 2.53295 0.00003 0.00003 0.00004 0.00007 2.53302 R12 2.74573 -0.00001 -0.00000 -0.00005 -0.00005 2.74567 R13 2.45962 -0.00001 -0.00001 -0.00001 -0.00002 2.45960 R14 2.60216 0.00002 -0.00007 0.00005 -0.00002 2.60215 R15 2.19185 -0.00001 -0.00002 0.00000 -0.00002 2.19183 R16 2.04132 0.00000 0.00002 -0.00001 0.00001 2.04133 R17 2.04008 0.00000 0.00001 -0.00000 0.00001 2.04009 R18 2.86814 0.00000 -0.00004 0.00001 -0.00003 2.86812 R19 2.05275 -0.00000 0.00001 -0.00001 0.00001 2.05276 R20 2.06530 0.00000 0.00006 -0.00003 0.00003 2.06533 R21 2.97333 0.00000 0.00032 -0.00009 0.00023 2.97356 R22 2.77520 -0.00000 -0.00001 -0.00003 -0.00004 2.77516 R23 2.79381 0.00000 0.00002 -0.00002 0.00000 2.79381 R24 2.77593 -0.00001 -0.00004 -0.00004 -0.00007 2.77586 R25 2.99512 0.00001 -0.00006 0.00008 0.00002 2.99514 R26 2.54476 0.00002 0.00000 0.00002 0.00003 2.54478 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73620 -0.00001 -0.00009 0.00002 -0.00007 2.73613 R29 2.55412 -0.00000 0.00001 0.00001 0.00002 2.55414 R30 2.05712 0.00001 0.00002 0.00000 0.00002 2.05715 R31 2.52668 0.00001 0.00007 -0.00001 0.00006 2.52674 R32 2.79157 0.00000 -0.00001 0.00001 0.00000 2.79157 R33 2.05060 0.00000 0.00004 -0.00001 0.00002 2.05062 R34 2.58403 -0.00001 0.00001 -0.00001 0.00000 2.58403 R35 2.04106 0.00001 0.00002 -0.00000 0.00002 2.04108 R36 2.78909 -0.00001 0.00000 -0.00001 -0.00001 2.78908 R37 2.64661 -0.00000 -0.00002 0.00001 -0.00002 2.64659 R38 2.64551 0.00002 -0.00004 0.00005 0.00001 2.64552 R39 2.61826 -0.00002 -0.00000 -0.00003 -0.00003 2.61822 R40 2.04903 0.00001 0.00004 -0.00001 0.00003 2.04906 R41 2.64505 0.00002 -0.00002 0.00003 0.00001 2.64507 R42 2.04834 0.00001 0.00003 -0.00000 0.00003 2.04836 R43 2.64389 0.00000 -0.00003 0.00002 -0.00001 2.64387 R44 2.71242 -0.00001 0.00004 -0.00004 0.00001 2.71243 R45 2.61930 -0.00002 0.00002 -0.00004 -0.00002 2.61928 R46 2.04855 0.00001 0.00003 0.00000 0.00003 2.04858 R47 2.04719 -0.00000 0.00002 -0.00001 0.00001 2.04720 A1 1.55398 0.00002 -0.00003 0.00006 0.00004 1.55401 A2 1.86584 0.00000 0.00007 0.00000 0.00007 1.86591 A3 1.79395 0.00005 0.00007 0.00004 0.00010 1.79406 A4 1.79351 0.00000 0.00004 -0.00007 -0.00003 1.79347 A5 1.91008 -0.00001 -0.00006 0.00007 0.00001 1.91010 A6 2.09560 0.00000 0.00003 -0.00011 -0.00008 2.09552 A7 2.27726 0.00000 0.00001 0.00004 0.00005 2.27731 A8 1.94963 0.00001 0.00001 0.00001 0.00003 1.94966 A9 2.00068 -0.00002 -0.00005 0.00003 -0.00002 2.00066 A10 2.15864 0.00002 -0.00001 0.00002 0.00002 2.15866 A11 2.12387 0.00001 0.00006 -0.00006 -0.00000 2.12387 A12 1.92652 -0.00002 -0.00000 -0.00006 -0.00007 1.92645 A13 2.21261 0.00001 -0.00010 0.00006 -0.00004 2.21256 A14 2.14405 0.00001 0.00011 0.00001 0.00011 2.14416 A15 1.92515 -0.00002 0.00004 -0.00015 -0.00011 1.92504 A16 1.88944 -0.00000 -0.00002 0.00002 -0.00000 1.88944 A17 1.90518 0.00001 -0.00008 0.00006 -0.00002 1.90517 A18 1.96130 0.00001 -0.00002 0.00006 0.00004 1.96134 A19 1.87613 0.00000 0.00008 -0.00003 0.00005 1.87617 A20 1.90607 -0.00000 -0.00000 0.00004 0.00004 1.90611 A21 1.97531 0.00001 0.00005 -0.00003 0.00001 1.97532 A22 2.00638 -0.00001 -0.00004 -0.00004 -0.00008 2.00630 A23 2.00739 0.00000 -0.00003 0.00007 0.00004 2.00743 A24 2.11510 0.00000 -0.00002 -0.00000 -0.00003 2.11507 A25 2.11115 -0.00001 0.00008 -0.00001 0.00007 2.11122 A26 2.02657 -0.00001 -0.00015 0.00005 -0.00010 2.02647 A27 2.16548 0.00000 0.00008 -0.00004 0.00004 2.16552 A28 1.95061 0.00001 0.00006 0.00001 0.00008 1.95069 A29 2.07593 -0.00000 0.00012 -0.00005 0.00007 2.07600 A30 2.09388 -0.00000 -0.00013 0.00002 -0.00010 2.09377 A31 2.09876 -0.00001 -0.00012 0.00001 -0.00012 2.09864 A32 2.08250 0.00000 0.00009 -0.00002 0.00007 2.08257 A33 2.10180 0.00001 0.00003 0.00001 0.00004 2.10185 A34 2.10827 0.00001 -0.00005 0.00006 0.00001 2.10828 A35 2.07580 -0.00002 -0.00008 -0.00000 -0.00009 2.07571 A36 2.08289 0.00000 0.00014 -0.00004 0.00010 2.08299 A37 2.03775 0.00001 0.00010 0.00002 0.00012 2.03787 A38 2.06267 -0.00001 -0.00001 -0.00004 -0.00006 2.06261 A39 2.16806 0.00000 -0.00008 0.00005 -0.00003 2.16803 A40 2.12524 -0.00001 -0.00011 -0.00002 -0.00012 2.12511 A41 2.06062 0.00000 0.00004 -0.00003 0.00001 2.06063 A42 2.11438 -0.00001 -0.00006 0.00001 -0.00005 2.11432 A43 2.10320 0.00000 0.00004 0.00001 0.00005 2.10325 A44 2.19286 -0.00000 0.00002 -0.00002 0.00000 2.19286 A45 2.02741 0.00001 0.00001 0.00001 0.00002 2.02743 A46 2.13112 -0.00000 0.00010 -0.00002 0.00008 2.13119 A47 1.92782 0.00001 -0.00008 0.00007 -0.00000 1.92782 A48 1.94573 -0.00001 -0.00010 0.00001 -0.00009 1.94564 A49 1.99229 -0.00001 0.00004 -0.00005 -0.00002 1.99227 A50 2.19544 0.00001 0.00005 0.00000 0.00005 2.19549 A51 2.09536 0.00001 -0.00008 0.00005 -0.00003 2.09532 A52 1.93194 -0.00002 0.00000 -0.00006 -0.00006 1.93188 A53 2.10242 0.00002 -0.00003 0.00008 0.00005 2.10247 A54 2.24876 0.00000 0.00003 -0.00002 0.00001 2.24877 A55 1.99690 0.00001 -0.00003 0.00004 0.00001 1.99691 A56 2.07799 0.00000 -0.00002 0.00001 -0.00000 2.07799 A57 2.20825 -0.00001 0.00004 -0.00005 -0.00000 2.20825 A58 2.11847 -0.00001 0.00004 -0.00003 0.00000 2.11848 A59 2.08780 0.00000 -0.00001 0.00001 -0.00001 2.08779 A60 2.07691 0.00001 -0.00002 0.00003 0.00000 2.07692 A61 2.10760 -0.00000 0.00002 -0.00001 0.00000 2.10760 A62 2.10231 -0.00000 -0.00004 0.00001 -0.00003 2.10228 A63 2.07321 0.00000 0.00002 0.00001 0.00003 2.07324 A64 2.08873 0.00000 0.00004 -0.00001 0.00002 2.08875 A65 2.09928 0.00000 0.00003 -0.00000 0.00003 2.09931 A66 2.09516 -0.00000 -0.00007 0.00002 -0.00005 2.09511 A67 2.09672 -0.00000 -0.00008 0.00002 -0.00005 2.09667 A68 2.09252 0.00000 0.00004 -0.00002 0.00003 2.09255 A69 2.09393 0.00000 0.00004 -0.00001 0.00003 2.09396 A70 2.08871 0.00001 0.00007 -0.00001 0.00006 2.08876 A71 2.09498 -0.00000 -0.00006 0.00001 -0.00006 2.09493 A72 2.09949 -0.00000 -0.00000 0.00000 -0.00000 2.09949 A73 2.10767 -0.00001 -0.00002 -0.00001 -0.00003 2.10763 A74 2.07958 0.00000 -0.00003 0.00001 -0.00002 2.07957 A75 2.09593 0.00001 0.00005 0.00000 0.00005 2.09598 A76 3.14152 -0.00001 -0.00009 -0.00003 -0.00012 3.14141 A77 3.14160 -0.00000 0.00008 -0.00038 -0.00030 3.14131 D1 0.00703 0.00000 -0.00002 -0.00007 -0.00009 0.00695 D2 3.13298 0.00000 0.00012 -0.00011 0.00001 3.13299 D3 -0.00808 -0.00000 0.00001 0.00008 0.00009 -0.00799 D4 3.12262 0.00000 0.00004 0.00006 0.00010 3.12271 D5 -0.85087 0.00001 0.00043 0.00021 0.00064 -0.85023 D6 1.68229 0.00000 0.00040 0.00009 0.00049 1.68278 D7 2.90482 0.00001 0.00027 0.00017 0.00043 2.90525 D8 -0.00796 -0.00000 -0.00009 0.00005 -0.00004 -0.00801 D9 3.13430 0.00000 0.00002 0.00002 0.00004 3.13434 D10 0.00702 0.00000 0.00016 -0.00013 0.00003 0.00705 D11 -3.13164 0.00000 0.00003 0.00002 0.00006 -3.13158 D12 -0.00075 -0.00000 0.00011 -0.00013 -0.00002 -0.00078 D13 3.11941 -0.00001 -0.00051 -0.00009 -0.00060 3.11881 D14 0.00552 0.00000 -0.00001 0.00005 0.00004 0.00556 D15 -3.13673 -0.00000 -0.00012 0.00008 -0.00004 -3.13677 D16 -0.00419 0.00000 -0.00018 0.00017 -0.00000 -0.00420 D17 3.13460 0.00000 -0.00006 0.00003 -0.00003 3.13457 D18 -3.12141 0.00000 0.00052 0.00013 0.00066 -3.12076 D19 0.01739 0.00000 0.00064 -0.00002 0.00063 0.01801 D20 -0.84008 -0.00000 -0.00043 -0.00009 -0.00052 -0.84060 D21 -2.99257 0.00000 -0.00041 -0.00008 -0.00050 -2.99306 D22 1.21757 -0.00000 -0.00035 -0.00018 -0.00053 1.21704 D23 2.27495 -0.00001 -0.00119 -0.00004 -0.00123 2.27372 D24 0.12247 -0.00000 -0.00118 -0.00004 -0.00121 0.12125 D25 -1.95058 -0.00001 -0.00112 -0.00014 -0.00125 -1.95183 D26 -0.00388 -0.00000 0.00002 0.00004 0.00006 -0.00382 D27 -3.13081 -0.00000 -0.00011 0.00008 -0.00004 -3.13085 D28 -0.00262 -0.00000 -0.00001 0.00002 0.00001 -0.00261 D29 -3.13501 -0.00000 0.00002 -0.00009 -0.00007 -3.13508 D30 1.17429 0.00001 -0.00022 0.00024 0.00003 1.17431 D31 -1.31659 0.00001 -0.00019 0.00039 0.00020 -1.31639 D32 -2.62200 0.00001 -0.00009 0.00032 0.00023 -2.62178 D33 -2.99881 -0.00000 -0.00024 0.00021 -0.00003 -2.99884 D34 0.79349 0.00000 -0.00020 0.00035 0.00015 0.79364 D35 -0.51192 -0.00000 -0.00011 0.00028 0.00017 -0.51175 D36 -0.90117 0.00000 -0.00020 0.00028 0.00008 -0.90109 D37 2.89113 0.00001 -0.00016 0.00042 0.00025 2.89139 D38 1.58573 0.00000 -0.00007 0.00035 0.00028 1.58601 D39 -0.03361 0.00001 -0.00028 0.00022 -0.00006 -0.03367 D40 -2.58353 0.00000 -0.00029 0.00017 -0.00012 -2.58366 D41 2.44659 0.00001 -0.00029 0.00008 -0.00021 2.44638 D42 -0.10334 0.00000 -0.00030 0.00003 -0.00027 -0.10360 D43 0.07957 0.00001 0.00027 0.00001 0.00028 0.07985 D44 2.67454 0.00000 0.00010 -0.00000 0.00010 2.67464 D45 -2.39618 0.00000 0.00011 -0.00003 0.00008 -2.39610 D46 0.19879 -0.00000 -0.00006 -0.00004 -0.00010 0.19869 D47 -2.88709 -0.00001 0.00010 -0.00007 0.00003 -2.88706 D48 0.27122 -0.00000 -0.00001 0.00001 0.00000 0.27122 D49 -0.26616 0.00000 0.00013 -0.00005 0.00008 -0.26607 D50 2.89215 0.00000 0.00002 0.00004 0.00005 2.89221 D51 2.29350 0.00000 0.00018 -0.00006 0.00011 2.29362 D52 -0.83138 0.00000 0.00007 0.00002 0.00009 -0.83129 D53 0.04254 0.00001 -0.00021 0.00019 -0.00002 0.04251 D54 3.07814 0.00001 0.00002 0.00004 0.00006 3.07820 D55 -2.52951 0.00000 -0.00016 0.00013 -0.00003 -2.52955 D56 0.50608 0.00000 0.00007 -0.00002 0.00005 0.50614 D57 1.20073 0.00000 -0.00031 0.00017 -0.00013 1.20060 D58 -2.04686 0.00000 -0.00007 0.00002 -0.00005 -2.04690 D59 -0.22919 -0.00000 -0.00034 0.00013 -0.00021 -0.22940 D60 -2.56902 -0.00000 -0.00021 0.00006 -0.00015 -2.56917 D61 2.28225 0.00000 -0.00021 0.00010 -0.00011 2.28214 D62 -0.05757 0.00000 -0.00008 0.00003 -0.00005 -0.05762 D63 3.13079 -0.00000 -0.00002 -0.00006 -0.00008 3.13071 D64 -0.20545 0.00000 0.00002 0.00004 0.00005 -0.20539 D65 -0.02770 -0.00000 0.00009 -0.00015 -0.00005 -0.02776 D66 2.91925 -0.00000 0.00013 -0.00005 0.00008 2.91933 D67 -2.84241 0.00000 -0.00031 0.00015 -0.00016 -2.84256 D68 0.47477 -0.00000 -0.00037 0.00003 -0.00034 0.47443 D69 0.49019 -0.00000 -0.00035 0.00005 -0.00030 0.48989 D70 -2.47583 -0.00001 -0.00041 -0.00007 -0.00048 -2.47631 D71 -0.25615 0.00000 0.00058 -0.00013 0.00044 -0.25571 D72 2.69814 0.00001 0.00065 -0.00001 0.00064 2.69878 D73 2.78075 -0.00001 -0.00018 -0.00004 -0.00022 2.78053 D74 -0.25155 -0.00001 -0.00042 0.00012 -0.00031 -0.25185 D75 -0.06120 -0.00000 -0.00061 -0.00019 -0.00081 -0.06200 D76 3.06390 -0.00000 -0.00047 -0.00024 -0.00070 3.06320 D77 1.27291 -0.00001 -0.00035 -0.00028 -0.00063 1.27227 D78 -1.88518 -0.00001 -0.00020 -0.00032 -0.00053 -1.88571 D79 -2.67759 -0.00000 -0.00048 -0.00018 -0.00066 -2.67825 D80 0.44751 -0.00000 -0.00033 -0.00022 -0.00055 0.44695 D81 0.00787 0.00000 -0.00000 -0.00008 -0.00008 0.00779 D82 3.13945 0.00000 -0.00003 0.00004 0.00001 3.13946 D83 -3.12167 -0.00000 -0.00004 -0.00005 -0.00009 -3.12175 D84 0.00991 0.00000 -0.00007 0.00007 0.00000 0.00991 D85 -2.95283 -0.00000 -0.00009 -0.00000 -0.00010 -2.95292 D86 0.18914 -0.00000 -0.00006 -0.00000 -0.00006 0.18908 D87 0.19920 -0.00000 -0.00006 -0.00013 -0.00019 0.19901 D88 -2.94202 -0.00000 -0.00003 -0.00012 -0.00015 -2.94217 D89 -3.13237 0.00000 0.00004 0.00000 0.00004 -3.13233 D90 0.02161 0.00000 0.00005 -0.00001 0.00005 0.02165 D91 0.00885 0.00000 0.00001 -0.00000 0.00001 0.00886 D92 -3.12036 0.00000 0.00002 -0.00001 0.00001 -3.12035 D93 3.13435 -0.00000 -0.00005 0.00000 -0.00004 3.13431 D94 -0.00616 -0.00000 -0.00006 -0.00000 -0.00006 -0.00622 D95 -0.00688 0.00000 -0.00002 0.00001 -0.00001 -0.00688 D96 3.13581 -0.00000 -0.00003 -0.00000 -0.00003 3.13578 D97 -0.00480 0.00000 0.00001 -0.00001 0.00000 -0.00480 D98 -3.14013 -0.00000 0.00000 -0.00001 -0.00000 -3.14013 D99 3.12461 0.00000 -0.00001 0.00000 -0.00000 3.12461 D100 -0.01071 -0.00000 -0.00001 0.00000 -0.00001 -0.01072 D101 -0.00132 -0.00000 -0.00002 0.00001 -0.00001 -0.00134 D102 -3.13956 -0.00000 -0.00002 0.00001 -0.00001 -3.13958 D103 3.13402 -0.00000 -0.00001 0.00001 -0.00001 3.13401 D104 -0.00422 -0.00000 -0.00002 0.00001 -0.00001 -0.00423 D105 0.00327 0.00000 0.00001 -0.00000 0.00001 0.00328 D106 -3.14004 0.00000 0.00001 -0.00000 0.00001 -3.14004 D107 3.14150 0.00000 0.00001 -0.00000 0.00001 3.14152 D108 -0.00181 0.00000 0.00001 -0.00000 0.00001 -0.00180 D109 0.00089 -0.00000 0.00001 -0.00001 -0.00000 0.00089 D110 3.14138 0.00000 0.00002 0.00000 0.00002 3.14140 D111 -3.13898 -0.00000 0.00001 -0.00001 0.00000 -3.13898 D112 0.00151 0.00000 0.00002 0.00000 0.00002 0.00154 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.003855 0.000006 NO RMS Displacement 0.000740 0.000004 NO Predicted change in Energy=-7.165570D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709889 5.249822 7.303870 2 9 0 -1.091459 8.018579 3.887016 3 9 0 3.926982 9.708082 4.030647 4 8 0 3.114207 5.636462 4.848902 5 1 0 3.288219 5.419271 3.911364 6 7 0 5.230762 7.470234 0.930758 7 7 0 4.366216 6.041018 2.441497 8 7 0 4.965099 7.083054 3.066393 9 7 0 2.060910 7.508005 8.471407 10 7 0 -0.519947 9.402816 15.384495 11 6 0 4.549536 6.322558 1.163919 12 6 0 5.469566 7.922116 2.150855 13 6 0 4.957449 7.163734 4.517079 14 6 0 3.556941 6.923453 5.050354 15 6 0 2.444709 8.031796 4.947673 16 6 0 1.085641 7.560060 4.606892 17 6 0 0.142864 8.436404 4.211123 18 6 0 0.383879 9.855746 4.365343 19 6 0 1.672953 10.260942 4.335331 20 6 0 2.685452 9.396754 4.461195 21 6 0 3.108159 7.545744 6.302549 22 6 0 2.327216 6.878122 7.363979 23 6 0 1.053275 5.471660 8.871978 24 6 0 1.338446 6.723513 9.342462 25 6 0 0.940515 7.282535 10.649167 26 6 0 0.405782 6.470689 11.657338 27 6 0 0.026359 7.010964 12.875436 28 6 0 0.184078 8.382792 13.104348 29 6 0 0.723793 9.203546 12.108110 30 6 0 1.097633 8.652170 10.892629 31 6 0 -0.205133 8.947027 14.365459 32 1 0 4.178913 5.676403 0.381609 33 1 0 5.989189 8.831352 2.413053 34 1 0 0.852942 6.506916 4.693851 35 1 0 -0.450414 10.489769 4.660319 36 1 0 3.750701 8.319857 6.709266 37 1 0 0.492797 4.680483 9.347902 38 1 0 0.292094 5.403706 11.501240 39 1 0 -0.385407 6.375242 13.650838 40 1 0 0.846566 10.265562 12.287660 41 1 0 1.516080 9.281513 10.116460 42 1 0 5.348976 8.134940 4.805965 43 1 0 5.602572 6.380588 4.923267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.214256 0.000000 3 F 5.958655 5.297150 0.000000 4 O 2.854552 4.928219 4.231813 0.000000 5 H 3.745522 5.092993 4.337759 0.977972 0.000000 6 N 7.612052 7.000759 4.039445 4.816054 4.106572 7 N 5.596850 5.982182 4.020657 2.743500 1.925917 8 N 5.649190 6.183084 2.982993 2.948859 2.508800 9 N 2.566272 5.587017 5.295556 4.211253 5.163632 10 N 9.355000 11.594601 12.197468 11.763980 12.728059 11 C 6.849333 6.489420 4.479674 4.013726 3.155203 12 C 6.915916 6.787533 3.017094 4.248693 3.757912 13 C 4.687847 6.141420 2.787864 2.416653 2.489252 14 C 3.360205 4.915311 2.988459 1.375843 1.905800 15 C 3.719006 3.691836 2.418265 2.489098 2.934405 16 C 3.605632 2.338424 3.608223 2.806043 3.149299 17 C 4.709030 1.342824 3.996159 4.132229 4.368776 18 C 5.622080 2.404289 3.561938 5.048850 5.321992 19 C 5.824509 3.587639 2.340755 4.871014 5.121583 20 C 5.121481 4.061294 1.350442 3.804464 4.060298 21 C 2.868634 4.867768 3.241561 2.399684 3.205008 22 C 1.742431 5.007720 4.656074 2.913192 3.869409 23 C 1.714443 5.994709 7.045846 4.523244 5.441085 24 C 2.542753 6.110935 6.619936 4.952483 5.916037 25 C 3.989345 7.099111 7.655526 6.409179 7.374379 26 C 4.705730 8.063226 9.002554 7.374707 8.331509 27 C 6.080974 9.113535 10.035916 8.709151 9.670978 28 C 6.766767 9.312296 9.904432 9.180434 10.145398 29 C 6.299607 8.502099 8.704045 8.434114 9.385290 30 C 4.982973 7.366966 7.497130 7.048950 7.999273 31 C 8.197724 10.556769 11.156250 10.608615 11.573102 32 H 7.361776 6.749110 5.443656 4.592592 3.649469 33 H 7.420233 7.277963 2.763686 4.940264 4.602442 34 H 3.021067 2.591680 4.487430 2.427973 2.779538 35 H 6.253985 2.667530 4.491004 6.024673 6.344152 36 H 3.734111 5.612698 3.022126 3.326664 4.056544 37 H 2.446125 6.593485 8.083538 5.294023 6.157608 38 H 4.433028 8.168733 9.356806 7.229944 8.159854 39 H 6.777967 9.926293 11.056790 9.500904 10.453075 40 H 7.123281 8.909304 8.830516 9.050187 9.980508 41 H 4.919630 6.870243 6.559842 6.602089 7.520679 42 H 5.273176 6.506705 2.257866 3.352377 3.524470 43 H 4.700945 6.968995 3.831003 2.598310 2.702649 6 7 8 9 10 6 N 0.000000 7 N 2.252206 0.000000 8 N 2.186647 1.354620 0.000000 9 N 8.179901 6.620144 6.150535 0.000000 10 N 15.675332 14.237186 13.682202 7.618524 0.000000 11 C 1.354840 1.321014 2.090563 7.810117 15.408194 12 C 1.322824 2.200087 1.340419 7.193039 14.601232 13 C 3.609757 2.432712 1.452948 4.913774 12.374008 14 C 4.480147 2.870496 2.438130 3.779341 11.382563 15 C 4.920676 3.733136 3.285071 3.583066 10.936002 16 C 5.541124 4.214095 4.201293 3.986018 11.051262 17 C 6.130333 5.167800 5.137695 4.763491 11.234657 18 C 6.401509 5.840578 5.510234 5.018374 11.065430 19 C 5.660139 5.352385 4.748410 4.983602 11.297310 20 C 4.759630 4.262056 3.534894 4.476519 11.383896 21 C 5.776442 4.330661 3.759656 2.408755 9.954578 22 C 7.082903 5.393430 5.046748 1.301564 8.877449 23 C 9.192860 7.256089 7.183577 2.307052 7.768004 24 C 9.298628 7.566803 7.257474 1.376997 6.865745 25 C 10.624920 8.980125 8.586940 2.459423 5.389979 26 C 11.804196 10.039989 9.745086 3.737062 4.831774 27 C 13.037334 11.342056 10.982426 4.876671 3.509242 28 C 13.209772 11.690619 11.194107 5.074632 2.595221 29 C 12.175810 10.803344 10.209692 4.229462 3.510170 30 C 10.849821 9.429919 8.869577 2.845932 4.832897 31 C 14.567810 13.096679 12.564816 6.476541 1.159864 32 H 2.150763 2.100278 3.131266 8.560698 16.157105 33 H 2.150594 3.228129 2.128887 7.340728 14.524247 34 H 5.852705 4.199197 4.459865 4.090391 11.160687 35 H 7.436597 6.922029 6.593489 5.451794 10.779344 36 H 6.025247 4.877071 4.034225 2.572866 9.729893 37 H 10.053822 8.034479 8.076582 3.349941 7.730882 38 H 11.848885 9.954073 9.787943 4.091048 5.633113 39 H 13.947789 12.179448 11.881052 5.839018 3.491399 40 H 12.490567 11.277483 10.588788 4.862359 3.493147 41 H 10.072573 8.805063 8.150607 2.479590 5.649099 42 H 3.933579 3.307723 2.068800 4.963859 12.163760 43 H 4.155202 2.793396 2.085140 5.138457 12.492254 11 12 13 14 15 11 C 0.000000 12 C 2.092626 0.000000 13 C 3.481042 2.537011 0.000000 14 C 4.055945 3.614215 1.517741 0.000000 15 C 4.654952 4.121162 2.693103 1.573540 0.000000 16 C 5.038258 5.038055 3.893076 2.590222 1.478421 17 C 5.759562 5.734365 4.989341 3.827434 2.450449 18 C 6.331290 5.874274 5.309190 4.374460 2.812992 19 C 5.817512 4.965512 4.518145 3.898653 2.437142 20 C 4.878271 3.906856 3.186138 2.687717 1.468921 21 C 5.475333 4.791081 2.598790 1.468552 1.584961 22 C 6.609698 6.175836 3.886456 2.620523 2.680169 23 C 8.506588 8.407250 6.088582 4.793836 4.887797 24 C 8.795478 8.379858 6.047752 4.835690 4.716948 25 C 10.193945 9.651045 7.331601 6.190423 5.943991 26 C 11.282929 10.868384 8.495957 7.333965 7.184281 27 C 12.573491 12.061316 9.705726 8.585138 8.351045 28 C 12.879272 12.170769 9.900119 8.852836 8.471423 29 C 11.946201 11.104565 8.927958 7.939615 7.456971 30 C 10.582558 9.801295 7.600083 6.570300 6.127152 31 C 14.274991 13.507376 11.261571 10.247890 9.826190 32 H 1.080226 3.136757 4.463226 4.872285 5.422571 33 H 3.150711 1.079568 2.876171 4.063405 4.430229 34 H 5.114608 5.457365 4.160486 2.759024 2.218875 35 H 7.388502 6.923613 6.350434 5.378627 3.808667 36 H 5.947959 4.887925 2.756546 2.177034 2.211743 37 H 9.280685 9.331339 7.031110 5.734877 5.865431 38 H 11.217411 10.980815 8.581477 7.388017 7.381724 39 H 13.426824 12.997044 10.611003 9.476866 9.300474 40 H 12.369190 11.385020 9.322157 8.419883 7.837039 41 H 9.904810 8.996048 6.905148 5.949033 5.398195 42 H 4.145881 2.666354 1.086273 2.176881 2.909551 43 H 3.904478 3.174943 1.092927 2.120250 3.563591 16 17 18 19 20 16 C 0.000000 17 C 1.346640 0.000000 18 C 2.412673 1.447897 0.000000 19 C 2.777308 2.384436 1.351590 0.000000 20 C 2.440095 2.729388 2.348850 1.337092 0.000000 21 C 2.639325 3.736350 4.063321 3.647199 2.644902 22 C 3.099690 4.140065 4.651303 4.587400 3.859792 23 C 4.749045 5.598404 6.322821 6.625888 6.125796 24 C 4.815532 5.540222 5.957667 6.139761 5.726029 25 C 6.050386 6.589088 6.813054 7.019394 6.767992 26 C 7.166431 7.705796 8.039421 8.341674 8.095877 27 C 8.354186 8.781560 8.980105 9.284774 9.141237 28 C 8.584665 8.893483 8.864520 9.090647 9.054782 29 C 7.687669 7.955401 7.777618 7.901588 7.896882 30 C 6.379917 6.752827 6.675590 6.776230 6.666252 31 C 9.940796 10.173121 10.058580 10.288686 10.327254 32 H 5.565026 6.210674 6.909366 6.552080 5.719656 33 H 5.520316 6.129319 6.023314 4.936473 3.928008 34 H 1.082047 2.111910 3.397441 3.859231 3.429780 35 H 3.308401 2.184048 1.088596 2.160247 3.326858 36 H 3.478478 4.389851 4.380459 3.704107 2.710772 37 H 5.578585 6.373061 7.184783 7.593429 7.136586 38 H 7.267160 7.897173 8.411308 8.766400 8.440073 39 H 9.239088 9.676554 9.946161 10.301174 10.149347 40 H 8.146846 8.310925 7.946391 7.995153 8.086400 41 H 5.788266 6.121514 5.889564 5.865606 5.776048 42 H 4.306523 5.248649 5.273282 4.272531 2.967390 43 H 4.679093 5.877239 6.294661 5.553802 4.221417 21 22 23 24 25 21 C 0.000000 22 C 1.477235 0.000000 23 C 3.889259 2.423865 0.000000 24 C 3.612343 2.217198 1.367411 0.000000 25 C 4.864263 3.588726 2.539761 1.475918 0.000000 26 C 6.093632 4.721318 3.029115 2.508472 1.400515 27 C 7.279171 5.973923 4.410407 3.779697 2.421922 28 C 7.450864 6.309430 5.209909 4.270545 2.794758 29 C 6.491383 5.521354 4.950564 3.765259 2.421934 30 C 5.131786 4.136483 3.768374 2.486107 1.399950 31 C 8.829044 7.727476 6.621186 5.705887 4.230115 32 H 6.300673 7.323005 9.049746 9.458414 10.885295 33 H 5.008124 6.460404 8.795936 8.607503 9.783738 34 H 2.958560 3.072599 4.309134 4.678912 6.006251 35 H 4.901800 5.298019 6.721650 6.269543 6.934503 36 H 1.085141 2.129215 4.479470 3.911651 4.949344 37 H 4.931938 3.482910 1.080093 2.211136 2.943539 38 H 6.288477 4.840718 2.738071 2.738077 2.162517 39 H 8.220246 6.865553 5.071861 4.653500 3.404597 40 H 6.952249 6.157086 5.889916 4.632736 3.404692 41 H 4.482581 3.743044 4.034589 2.678431 2.147316 42 H 2.758292 4.153800 6.486799 6.217418 7.369134 43 H 3.079302 4.114921 6.092173 6.150582 7.438698 26 27 28 29 30 26 C 0.000000 27 C 1.385505 0.000000 28 C 2.408138 1.399709 0.000000 29 C 2.787981 2.425411 1.399078 0.000000 30 C 2.412944 2.787958 2.408080 1.386062 0.000000 31 C 3.720133 2.453996 1.435357 2.454451 3.720845 32 H 11.916773 13.233310 13.607033 12.723578 11.350375 33 H 11.054591 12.179106 12.173920 11.038889 9.790947 34 H 6.977924 8.238668 8.643076 7.890484 6.564057 35 H 8.114454 8.934067 8.726028 7.648708 6.679439 36 H 6.252305 7.321583 7.322693 6.252247 4.964849 37 H 2.923338 4.253494 5.283303 5.303792 4.304220 38 H 1.084317 2.131270 3.384756 3.872136 3.401738 39 H 2.146889 1.083948 2.157132 3.407292 3.871890 40 H 3.872035 3.407437 2.156547 1.084061 2.147598 41 H 3.392315 3.871255 3.392552 2.144871 1.083332 42 H 8.610819 9.731903 9.777564 8.709510 7.442373 43 H 8.506613 9.732858 10.014938 9.132007 7.815871 31 32 33 34 35 31 C 0.000000 32 H 15.015489 0.000000 33 H 13.462653 4.166242 0.000000 34 H 10.030637 5.508835 6.081618 0.000000 35 H 9.830054 7.931363 7.019190 4.190821 0.000000 36 H 8.640559 6.870987 4.871335 3.968081 5.153258 37 H 6.623171 9.745446 9.774056 5.012560 7.524021 38 H 4.583243 11.782526 11.260586 6.918972 8.556726 39 H 2.675306 14.049692 13.151265 9.043145 9.887517 40 H 2.676164 13.187834 11.225480 8.473099 7.740075 41 H 4.596570 10.717034 8.919295 6.127221 5.924226 42 H 11.085646 5.195034 2.573109 4.783028 6.260939 43 H 11.378534 4.811376 3.529432 4.756846 7.320734 36 37 38 39 40 36 H 0.000000 37 H 5.551701 0.000000 38 H 6.590062 2.280394 0.000000 39 H 8.311097 4.707304 2.454315 0.000000 40 H 6.583178 6.321427 4.956162 4.302395 0.000000 41 H 4.186560 4.775696 4.295713 4.955189 2.476027 42 H 2.492235 7.492992 8.823741 10.686977 8.988159 43 H 3.221798 6.969760 8.510300 10.584254 9.588894 41 42 43 41 H 0.000000 42 H 6.648840 0.000000 43 H 7.216927 1.776463 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253317 0.0642994 0.0619202 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3407709836 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3066395461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000506 0.000298 -0.000221 Rot= 1.000000 -0.000006 -0.000001 0.000015 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1146. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2600 603. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2268 2151. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273273 A.U. after 7 cycles NFock= 7 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 0.000008517 -0.000000450 0.000009611 2 9 0.000017180 0.000008467 0.000002123 3 9 0.000018866 0.000007497 -0.000007565 4 8 -0.000008452 -0.000001468 -0.000000943 5 1 0.000002046 0.000003713 0.000009546 6 7 0.000000098 -0.000004333 0.000021688 7 7 0.000005898 0.000010722 -0.000027910 8 7 0.000015388 0.000019247 0.000027992 9 7 0.000011064 0.000005140 -0.000002193 10 7 0.000003957 0.000002345 0.000011879 11 6 -0.000008335 -0.000022440 -0.000025895 12 6 -0.000007095 0.000020156 -0.000019510 13 6 0.000026541 0.000004040 -0.000000545 14 6 -0.000017352 0.000003927 0.000021295 15 6 -0.000000488 -0.000005411 -0.000038852 16 6 0.000013464 0.000002032 0.000005069 17 6 -0.000033035 -0.000013967 -0.000005480 18 6 -0.000001027 0.000000413 0.000007682 19 6 0.000010600 0.000012618 -0.000003840 20 6 -0.000032852 -0.000026969 0.000016093 21 6 0.000015440 0.000006508 0.000006701 22 6 -0.000001408 0.000010608 -0.000010613 23 6 -0.000014640 -0.000011487 -0.000001281 24 6 0.000002039 -0.000010408 0.000003994 25 6 -0.000000282 -0.000012381 -0.000001909 26 6 -0.000006267 -0.000011453 0.000009238 27 6 -0.000001898 -0.000020666 -0.000000069 28 6 0.000005013 0.000008431 0.000011130 29 6 0.000006588 0.000006897 -0.000014394 30 6 -0.000000465 0.000025446 0.000009726 31 6 -0.000011596 -0.000011518 -0.000027773 32 1 0.000001055 -0.000000296 0.000004106 33 1 -0.000000357 -0.000004326 0.000006102 34 1 0.000004095 0.000001082 0.000001524 35 1 -0.000006060 -0.000006239 -0.000002814 36 1 -0.000006376 -0.000004087 0.000000684 37 1 0.000002382 0.000004666 0.000000876 38 1 0.000000669 0.000004927 0.000002061 39 1 0.000002130 -0.000001934 -0.000003830 40 1 -0.000001268 -0.000001646 -0.000001891 41 1 -0.000004031 -0.000001662 0.000005163 42 1 0.000001342 -0.000004326 0.000001921 43 1 -0.000011088 0.000008585 0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038852 RMS 0.000011854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023162 RMS 0.000006605 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= -7.57D-08 DEPred=-7.17D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.53D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00150 0.00342 0.00967 0.01085 0.01116 Eigenvalues --- 0.01212 0.01454 0.01521 0.01681 0.01788 Eigenvalues --- 0.01815 0.01848 0.01915 0.02041 0.02058 Eigenvalues --- 0.02099 0.02117 0.02156 0.02158 0.02186 Eigenvalues --- 0.02187 0.02212 0.02215 0.02216 0.02217 Eigenvalues --- 0.02330 0.02379 0.02390 0.02466 0.02495 Eigenvalues --- 0.02525 0.02675 0.02897 0.03022 0.03741 Eigenvalues --- 0.04197 0.04621 0.05209 0.05736 0.06570 Eigenvalues --- 0.07570 0.08831 0.09199 0.10437 0.12113 Eigenvalues --- 0.12923 0.15532 0.15862 0.15961 0.15999 Eigenvalues --- 0.16000 0.16003 0.16007 0.16051 0.16332 Eigenvalues --- 0.16772 0.17433 0.17904 0.20399 0.20956 Eigenvalues --- 0.21984 0.22749 0.22886 0.23310 0.23485 Eigenvalues --- 0.23714 0.24072 0.24398 0.24585 0.24845 Eigenvalues --- 0.24960 0.25002 0.25446 0.25834 0.26478 Eigenvalues --- 0.28604 0.30254 0.30541 0.31220 0.32023 Eigenvalues --- 0.32891 0.33336 0.34442 0.34661 0.34981 Eigenvalues --- 0.35075 0.35120 0.35278 0.35330 0.35396 Eigenvalues --- 0.35406 0.35433 0.35570 0.35674 0.35766 Eigenvalues --- 0.35945 0.35960 0.36603 0.39154 0.40609 Eigenvalues --- 0.41958 0.42546 0.44170 0.45765 0.46514 Eigenvalues --- 0.46975 0.47369 0.47985 0.48723 0.49230 Eigenvalues --- 0.50250 0.51103 0.51384 0.52503 0.54228 Eigenvalues --- 0.54951 0.56480 0.56993 0.58634 0.60181 Eigenvalues --- 0.63584 0.65108 1.29084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.07623546D-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: 1.14408 0.17037 -0.31445 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045496 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29272 0.00000 -0.00004 0.00003 -0.00001 3.29271 R2 3.23983 -0.00000 0.00002 -0.00001 0.00001 3.23984 R3 2.53757 -0.00002 0.00002 -0.00005 -0.00003 2.53754 R4 2.55197 0.00002 -0.00001 0.00005 0.00004 2.55201 R5 1.84810 -0.00001 0.00005 -0.00003 0.00002 1.84812 R6 2.59997 0.00000 -0.00006 0.00003 -0.00003 2.59994 R7 2.56028 0.00000 -0.00004 0.00002 -0.00002 2.56025 R8 2.49977 0.00000 -0.00002 -0.00001 -0.00002 2.49975 R9 2.55986 0.00002 0.00002 0.00003 0.00005 2.55991 R10 2.49635 -0.00000 0.00002 -0.00001 0.00001 2.49636 R11 2.53302 0.00001 0.00002 0.00001 0.00003 2.53306 R12 2.74567 0.00001 -0.00001 0.00001 0.00000 2.74568 R13 2.45960 0.00000 -0.00000 0.00000 -0.00000 2.45960 R14 2.60215 0.00002 -0.00002 0.00003 0.00001 2.60216 R15 2.19183 0.00001 -0.00001 0.00001 -0.00000 2.19183 R16 2.04133 -0.00000 0.00001 -0.00001 0.00000 2.04133 R17 2.04009 -0.00000 0.00001 -0.00001 -0.00000 2.04008 R18 2.86812 0.00002 -0.00001 0.00006 0.00005 2.86816 R19 2.05276 -0.00000 0.00000 -0.00001 -0.00000 2.05275 R20 2.06533 -0.00001 0.00002 -0.00003 -0.00001 2.06532 R21 2.97356 -0.00001 0.00013 -0.00010 0.00003 2.97359 R22 2.77516 -0.00001 -0.00001 -0.00001 -0.00002 2.77514 R23 2.79381 -0.00001 0.00001 -0.00002 -0.00001 2.79380 R24 2.77586 -0.00002 -0.00002 -0.00003 -0.00004 2.77581 R25 2.99514 0.00001 -0.00001 0.00007 0.00005 2.99520 R26 2.54478 0.00001 0.00000 0.00001 0.00002 2.54480 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00001 2.04477 R28 2.73613 0.00000 -0.00003 0.00003 -0.00001 2.73612 R29 2.55414 0.00001 0.00000 0.00001 0.00001 2.55414 R30 2.05715 -0.00000 0.00001 -0.00000 0.00001 2.05716 R31 2.52674 0.00000 0.00003 -0.00002 0.00001 2.52674 R32 2.79157 -0.00000 -0.00000 0.00000 0.00000 2.79157 R33 2.05062 -0.00001 0.00001 -0.00002 -0.00001 2.05061 R34 2.58403 0.00000 0.00000 -0.00000 0.00000 2.58403 R35 2.04108 -0.00000 0.00001 -0.00001 -0.00000 2.04108 R36 2.78908 0.00000 -0.00000 0.00000 -0.00000 2.78908 R37 2.64659 0.00001 -0.00001 0.00001 0.00001 2.64660 R38 2.64552 0.00002 -0.00001 0.00004 0.00003 2.64555 R39 2.61822 -0.00001 -0.00001 -0.00002 -0.00002 2.61820 R40 2.04906 -0.00001 0.00002 -0.00002 -0.00000 2.04906 R41 2.64507 0.00001 -0.00000 0.00002 0.00002 2.64509 R42 2.04836 -0.00000 0.00001 -0.00001 0.00000 2.04837 R43 2.64387 0.00001 -0.00001 0.00002 0.00001 2.64388 R44 2.71243 -0.00001 0.00001 -0.00003 -0.00002 2.71241 R45 2.61928 -0.00002 0.00000 -0.00003 -0.00002 2.61925 R46 2.04858 -0.00000 0.00001 -0.00001 0.00001 2.04859 R47 2.04720 -0.00001 0.00001 -0.00001 -0.00001 2.04719 A1 1.55401 0.00001 -0.00000 0.00002 0.00002 1.55403 A2 1.86591 -0.00000 0.00003 -0.00001 0.00001 1.86593 A3 1.79406 0.00002 0.00004 0.00004 0.00007 1.79413 A4 1.79347 0.00002 0.00001 0.00005 0.00006 1.79354 A5 1.91010 -0.00002 -0.00001 -0.00004 -0.00005 1.91004 A6 2.09552 0.00001 -0.00000 -0.00001 -0.00001 2.09552 A7 2.27731 0.00001 0.00001 0.00005 0.00006 2.27736 A8 1.94966 -0.00000 0.00001 -0.00001 0.00000 1.94966 A9 2.00066 -0.00002 -0.00002 -0.00005 -0.00007 2.00059 A10 2.15866 0.00001 0.00000 0.00005 0.00005 2.15871 A11 2.12387 0.00001 0.00002 0.00000 0.00002 2.12388 A12 1.92645 -0.00000 -0.00001 0.00000 -0.00001 1.92644 A13 2.21256 0.00001 -0.00004 0.00005 0.00001 2.21258 A14 2.14416 -0.00001 0.00005 -0.00005 -0.00000 2.14416 A15 1.92504 0.00001 -0.00000 0.00002 0.00001 1.92505 A16 1.88944 -0.00001 -0.00001 0.00002 0.00002 1.88945 A17 1.90517 0.00000 -0.00002 0.00003 0.00000 1.90517 A18 1.96134 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87617 -0.00001 0.00003 -0.00007 -0.00004 1.87614 A20 1.90611 0.00000 0.00001 -0.00000 0.00000 1.90611 A21 1.97532 0.00001 0.00002 0.00000 0.00002 1.97534 A22 2.00630 -0.00001 -0.00002 -0.00002 -0.00004 2.00626 A23 2.00743 -0.00001 -0.00001 -0.00001 -0.00001 2.00742 A24 2.11507 -0.00000 -0.00001 0.00001 -0.00000 2.11507 A25 2.11122 -0.00001 0.00003 -0.00002 0.00001 2.11124 A26 2.02647 -0.00000 -0.00006 0.00005 -0.00001 2.02646 A27 2.16552 0.00000 0.00003 0.00001 0.00004 2.16556 A28 1.95069 0.00000 0.00003 -0.00001 0.00002 1.95071 A29 2.07600 -0.00000 0.00005 -0.00004 0.00000 2.07601 A30 2.09377 -0.00000 -0.00005 -0.00001 -0.00006 2.09371 A31 2.09864 0.00000 -0.00005 0.00003 -0.00003 2.09862 A32 2.08257 -0.00000 0.00004 -0.00003 0.00000 2.08258 A33 2.10185 0.00000 0.00002 0.00000 0.00002 2.10187 A34 2.10828 0.00001 -0.00001 0.00004 0.00003 2.10831 A35 2.07571 -0.00000 -0.00004 0.00001 -0.00003 2.07568 A36 2.08299 -0.00001 0.00006 -0.00005 0.00001 2.08299 A37 2.03787 0.00000 0.00004 -0.00001 0.00004 2.03790 A38 2.06261 -0.00001 -0.00001 -0.00003 -0.00004 2.06257 A39 2.16803 0.00001 -0.00002 0.00005 0.00002 2.16805 A40 2.12511 -0.00001 -0.00005 -0.00000 -0.00005 2.12507 A41 2.06063 -0.00000 0.00002 -0.00001 0.00000 2.06064 A42 2.11432 -0.00001 -0.00003 0.00000 -0.00002 2.11430 A43 2.10325 0.00001 0.00002 0.00001 0.00003 2.10327 A44 2.19286 -0.00000 0.00001 -0.00003 -0.00002 2.19284 A45 2.02743 0.00000 0.00001 0.00002 0.00003 2.02745 A46 2.13119 -0.00000 0.00004 -0.00002 0.00002 2.13122 A47 1.92782 0.00001 -0.00002 0.00005 0.00003 1.92785 A48 1.94564 -0.00000 -0.00004 0.00001 -0.00003 1.94561 A49 1.99227 -0.00001 0.00001 -0.00002 -0.00001 1.99226 A50 2.19549 -0.00000 0.00002 -0.00002 0.00000 2.19549 A51 2.09532 0.00001 -0.00003 0.00003 0.00001 2.09533 A52 1.93188 -0.00001 -0.00001 -0.00002 -0.00003 1.93185 A53 2.10247 0.00001 0.00000 0.00004 0.00004 2.10251 A54 2.24877 -0.00000 0.00001 -0.00002 -0.00001 2.24876 A55 1.99691 0.00001 -0.00001 0.00002 0.00001 1.99692 A56 2.07799 0.00000 -0.00001 0.00001 0.00000 2.07799 A57 2.20825 -0.00001 0.00001 -0.00003 -0.00002 2.20823 A58 2.11848 -0.00001 0.00001 -0.00002 -0.00001 2.11847 A59 2.08779 0.00000 -0.00001 0.00001 0.00000 2.08779 A60 2.07692 0.00000 -0.00001 0.00001 0.00001 2.07693 A61 2.10760 -0.00000 0.00001 -0.00001 -0.00000 2.10760 A62 2.10228 0.00000 -0.00002 0.00001 -0.00000 2.10228 A63 2.07324 -0.00000 0.00001 -0.00001 0.00001 2.07324 A64 2.08875 -0.00000 0.00001 -0.00002 -0.00000 2.08875 A65 2.09931 -0.00000 0.00001 -0.00001 0.00001 2.09931 A66 2.09511 0.00000 -0.00003 0.00002 -0.00000 2.09511 A67 2.09667 0.00001 -0.00003 0.00003 0.00000 2.09667 A68 2.09255 -0.00001 0.00002 -0.00002 -0.00000 2.09255 A69 2.09396 -0.00000 0.00001 -0.00001 0.00000 2.09396 A70 2.08876 -0.00000 0.00003 -0.00002 0.00001 2.08877 A71 2.09493 0.00000 -0.00003 0.00002 -0.00001 2.09492 A72 2.09949 0.00000 -0.00000 0.00000 0.00000 2.09949 A73 2.10763 -0.00000 -0.00001 -0.00000 -0.00001 2.10762 A74 2.07957 0.00000 -0.00001 0.00001 -0.00000 2.07957 A75 2.09598 -0.00000 0.00002 -0.00001 0.00001 2.09600 A76 3.14141 0.00000 -0.00005 0.00004 -0.00001 3.14140 A77 3.14131 0.00002 -0.00002 0.00061 0.00059 3.14190 D1 0.00695 0.00001 -0.00001 0.00011 0.00011 0.00705 D2 3.13299 0.00000 0.00004 0.00004 0.00008 3.13308 D3 -0.00799 -0.00001 0.00001 -0.00013 -0.00012 -0.00811 D4 3.12271 -0.00000 0.00002 -0.00005 -0.00003 3.12269 D5 -0.85023 -0.00000 0.00022 -0.00003 0.00018 -0.85004 D6 1.68278 -0.00000 0.00020 -0.00005 0.00015 1.68293 D7 2.90525 0.00000 0.00015 0.00001 0.00015 2.90540 D8 -0.00801 -0.00000 -0.00004 0.00009 0.00005 -0.00796 D9 3.13434 -0.00000 0.00001 -0.00000 0.00000 3.13434 D10 0.00705 0.00000 0.00006 -0.00008 -0.00002 0.00703 D11 -3.13158 -0.00000 0.00002 -0.00009 -0.00007 -3.13165 D12 -0.00078 0.00000 0.00003 0.00001 0.00004 -0.00074 D13 3.11881 0.00000 -0.00023 0.00015 -0.00009 3.11873 D14 0.00556 -0.00000 0.00001 -0.00006 -0.00005 0.00551 D15 -3.13677 -0.00000 -0.00004 0.00003 -0.00001 -3.13678 D16 -0.00420 -0.00000 -0.00006 0.00005 -0.00001 -0.00421 D17 3.13457 0.00000 -0.00002 0.00006 0.00004 3.13461 D18 -3.12076 -0.00000 0.00024 -0.00011 0.00013 -3.12062 D19 0.01801 0.00000 0.00028 -0.00010 0.00018 0.01820 D20 -0.84060 -0.00000 -0.00020 -0.00013 -0.00033 -0.84093 D21 -2.99306 -0.00000 -0.00019 -0.00016 -0.00035 -2.99342 D22 1.21704 -0.00000 -0.00018 -0.00018 -0.00037 1.21668 D23 2.27372 -0.00000 -0.00053 0.00004 -0.00049 2.27323 D24 0.12125 -0.00000 -0.00052 0.00001 -0.00051 0.12074 D25 -1.95183 -0.00000 -0.00051 -0.00001 -0.00052 -1.95235 D26 -0.00382 -0.00000 0.00001 -0.00007 -0.00006 -0.00388 D27 -3.13085 -0.00000 -0.00004 0.00000 -0.00004 -3.13088 D28 -0.00261 -0.00000 -0.00000 -0.00004 -0.00004 -0.00265 D29 -3.13508 -0.00000 -0.00000 -0.00002 -0.00002 -3.13510 D30 1.17431 0.00000 -0.00005 0.00009 0.00003 1.17434 D31 -1.31639 0.00001 -0.00002 0.00011 0.00009 -1.31631 D32 -2.62178 0.00000 0.00001 0.00005 0.00006 -2.62172 D33 -2.99884 0.00000 -0.00007 0.00013 0.00007 -2.99878 D34 0.79364 0.00001 -0.00004 0.00016 0.00012 0.79375 D35 -0.51175 0.00000 -0.00001 0.00010 0.00009 -0.51166 D36 -0.90109 -0.00000 -0.00004 0.00008 0.00005 -0.90105 D37 2.89139 0.00000 -0.00001 0.00011 0.00010 2.89149 D38 1.58601 -0.00000 0.00002 0.00005 0.00007 1.58608 D39 -0.03367 0.00000 -0.00009 0.00010 0.00001 -0.03367 D40 -2.58366 -0.00000 -0.00011 -0.00000 -0.00011 -2.58377 D41 2.44638 0.00001 -0.00011 0.00008 -0.00003 2.44635 D42 -0.10360 0.00000 -0.00013 -0.00002 -0.00015 -0.10375 D43 0.07985 0.00000 0.00012 -0.00004 0.00008 0.07993 D44 2.67464 0.00000 0.00004 -0.00002 0.00002 2.67466 D45 -2.39610 -0.00000 0.00005 -0.00001 0.00004 -2.39605 D46 0.19869 -0.00000 -0.00003 0.00001 -0.00002 0.19867 D47 -2.88706 -0.00000 0.00002 -0.00011 -0.00009 -2.88715 D48 0.27122 -0.00000 -0.00001 -0.00006 -0.00007 0.27115 D49 -0.26607 0.00000 0.00004 -0.00002 0.00002 -0.26605 D50 2.89221 0.00000 0.00001 0.00003 0.00004 2.89225 D51 2.29362 0.00000 0.00006 -0.00012 -0.00006 2.29356 D52 -0.83129 0.00000 0.00002 -0.00007 -0.00004 -0.83133 D53 0.04251 0.00000 -0.00005 0.00010 0.00004 0.04256 D54 3.07820 0.00001 0.00002 0.00010 0.00013 3.07833 D55 -2.52955 -0.00000 -0.00004 -0.00002 -0.00006 -2.52961 D56 0.50614 0.00000 0.00003 -0.00001 0.00002 0.50616 D57 1.20060 -0.00000 -0.00010 0.00010 -0.00000 1.20060 D58 -2.04690 0.00000 -0.00002 0.00010 0.00008 -2.04682 D59 -0.22940 0.00000 -0.00013 0.00014 0.00001 -0.22939 D60 -2.56917 -0.00000 -0.00008 0.00008 -0.00000 -2.56917 D61 2.28214 0.00000 -0.00008 0.00003 -0.00005 2.28209 D62 -0.05762 -0.00000 -0.00004 -0.00002 -0.00006 -0.05768 D63 3.13071 -0.00000 -0.00002 -0.00001 -0.00003 3.13068 D64 -0.20539 -0.00000 0.00001 -0.00002 -0.00000 -0.20540 D65 -0.02776 -0.00000 0.00002 -0.00007 -0.00005 -0.02780 D66 2.91933 -0.00000 0.00005 -0.00007 -0.00002 2.91931 D67 -2.84256 0.00000 -0.00011 0.00010 -0.00001 -2.84258 D68 0.47443 -0.00000 -0.00015 0.00005 -0.00010 0.47432 D69 0.48989 -0.00000 -0.00014 0.00010 -0.00005 0.48984 D70 -2.47631 -0.00000 -0.00019 0.00005 -0.00013 -2.47644 D71 -0.25571 -0.00000 0.00023 -0.00014 0.00009 -0.25562 D72 2.69878 0.00000 0.00028 -0.00011 0.00018 2.69895 D73 2.78053 0.00000 -0.00009 0.00010 0.00001 2.78055 D74 -0.25185 -0.00000 -0.00017 0.00009 -0.00008 -0.25193 D75 -0.06200 0.00000 -0.00030 -0.00009 -0.00039 -0.06240 D76 3.06320 -0.00000 -0.00025 -0.00017 -0.00042 3.06278 D77 1.27227 -0.00001 -0.00020 -0.00018 -0.00038 1.27189 D78 -1.88571 -0.00001 -0.00015 -0.00026 -0.00041 -1.88612 D79 -2.67825 -0.00000 -0.00024 -0.00011 -0.00035 -2.67860 D80 0.44695 -0.00000 -0.00019 -0.00019 -0.00038 0.44658 D81 0.00779 0.00001 -0.00000 0.00012 0.00012 0.00791 D82 3.13946 0.00000 -0.00000 0.00010 0.00010 3.13956 D83 -3.12175 0.00000 -0.00002 0.00004 0.00001 -3.12174 D84 0.00991 -0.00000 -0.00002 0.00001 -0.00001 0.00991 D85 -2.95292 -0.00000 -0.00004 -0.00007 -0.00011 -2.95303 D86 0.18908 -0.00000 -0.00003 -0.00008 -0.00011 0.18898 D87 0.19901 -0.00000 -0.00005 -0.00004 -0.00009 0.19892 D88 -2.94217 -0.00000 -0.00003 -0.00005 -0.00009 -2.94226 D89 -3.13233 -0.00000 0.00002 -0.00002 -0.00000 -3.13233 D90 0.02165 -0.00000 0.00002 -0.00002 0.00000 0.02165 D91 0.00886 -0.00000 0.00000 -0.00001 -0.00000 0.00885 D92 -3.12035 -0.00000 0.00001 -0.00001 -0.00000 -3.12035 D93 3.13431 0.00000 -0.00002 0.00002 0.00000 3.13431 D94 -0.00622 0.00000 -0.00003 0.00002 -0.00001 -0.00622 D95 -0.00688 0.00000 -0.00001 0.00001 0.00000 -0.00688 D96 3.13578 0.00000 -0.00001 0.00001 -0.00000 3.13577 D97 -0.00480 0.00000 0.00000 0.00001 0.00001 -0.00479 D98 -3.14013 -0.00000 0.00000 -0.00001 -0.00000 -3.14013 D99 3.12461 0.00000 -0.00000 0.00001 0.00001 3.12462 D100 -0.01072 0.00000 -0.00000 0.00000 -0.00000 -0.01073 D101 -0.00134 -0.00000 -0.00001 -0.00001 -0.00002 -0.00135 D102 -3.13958 -0.00000 -0.00001 -0.00003 -0.00004 -3.13961 D103 3.13401 0.00000 -0.00000 0.00000 -0.00000 3.13401 D104 -0.00423 -0.00000 -0.00001 -0.00002 -0.00002 -0.00425 D105 0.00328 0.00000 0.00000 0.00001 0.00002 0.00330 D106 -3.14004 0.00000 0.00000 0.00000 0.00001 -3.14003 D107 3.14152 0.00000 0.00001 0.00003 0.00004 3.14155 D108 -0.00180 0.00000 0.00000 0.00002 0.00003 -0.00177 D109 0.00089 -0.00000 0.00000 -0.00001 -0.00001 0.00088 D110 3.14140 -0.00000 0.00001 -0.00001 -0.00000 3.14140 D111 -3.13898 0.00000 0.00000 -0.00000 0.00000 -3.13898 D112 0.00154 0.00000 0.00001 -0.00000 0.00001 0.00155 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002138 0.000006 NO RMS Displacement 0.000455 0.000004 NO Predicted change in Energy=-2.861859D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709305 5.250144 7.303663 2 9 0 -1.091448 8.018262 3.886331 3 9 0 3.926820 9.708219 4.030643 4 8 0 3.114233 5.636528 4.849058 5 1 0 3.288513 5.419175 3.911594 6 7 0 5.230760 7.470271 0.930948 7 7 0 4.366862 6.040777 2.441707 8 7 0 4.965296 7.083100 3.066606 9 7 0 2.060781 7.508128 8.471415 10 7 0 -0.518816 9.402425 15.385090 11 6 0 4.550069 6.322291 1.164104 12 6 0 5.469383 7.922341 2.150997 13 6 0 4.957459 7.163867 4.517288 14 6 0 3.556881 6.923546 5.050429 15 6 0 2.444564 8.031797 4.947449 16 6 0 1.085594 7.559904 4.606529 17 6 0 0.142786 8.436161 4.210611 18 6 0 0.383655 9.855526 4.364812 19 6 0 1.672690 10.260875 4.335008 20 6 0 2.685232 9.396750 4.460990 21 6 0 3.107890 7.545935 6.302487 22 6 0 2.326901 6.878332 7.363895 23 6 0 1.052687 5.471952 8.871780 24 6 0 1.338192 6.723674 9.342411 25 6 0 0.940465 7.282602 10.649217 26 6 0 0.405494 6.470744 11.657256 27 6 0 0.026268 7.010921 12.875446 28 6 0 0.184414 8.382671 13.104590 29 6 0 0.724379 9.203430 12.108484 30 6 0 1.098022 8.652162 10.892908 31 6 0 -0.204635 8.946809 14.365782 32 1 0 4.179737 5.675923 0.381830 33 1 0 5.988640 8.831800 2.413137 34 1 0 0.852988 6.506744 4.693519 35 1 0 -0.450792 10.489469 4.659539 36 1 0 3.750308 8.320132 6.709234 37 1 0 0.492046 4.680857 9.347646 38 1 0 0.291468 5.403826 11.500968 39 1 0 -0.385690 6.375198 13.650747 40 1 0 0.847484 10.265379 12.288224 41 1 0 1.516655 9.281500 10.116841 42 1 0 5.348921 8.135094 4.806182 43 1 0 5.602538 6.380759 4.923604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213910 0.000000 3 F 5.958562 5.297150 0.000000 4 O 2.854506 4.928210 4.231875 0.000000 5 H 3.745478 5.093128 4.337915 0.977985 0.000000 6 N 7.611905 7.000350 4.039403 4.816003 4.106527 7 N 5.596993 5.982520 4.021006 2.743690 1.926083 8 N 5.649235 6.183092 2.983127 2.948921 2.508834 9 N 2.566257 5.587467 5.295561 4.211190 5.163625 10 N 9.354968 11.595916 12.197567 11.763885 12.728046 11 C 6.849353 6.489496 4.479955 4.013824 3.155288 12 C 6.915836 6.787127 3.016940 4.248671 3.757889 13 C 4.687934 6.141448 2.787968 2.416675 2.489216 14 C 3.360190 4.915333 2.988515 1.375828 1.905806 15 C 3.718863 3.691820 2.418266 2.489066 2.934457 16 C 3.605349 2.338437 3.608251 2.805989 3.149366 17 C 4.708679 1.342807 3.996178 4.132198 4.368891 18 C 5.621721 2.404249 3.561936 5.048812 5.322107 19 C 5.824232 3.587630 2.340763 4.871025 5.121740 20 C 5.121285 4.061253 1.350465 3.804459 4.060405 21 C 2.868632 4.867787 3.241511 2.399653 3.205012 22 C 1.742426 5.007794 4.656025 2.913139 3.869395 23 C 1.714449 5.994641 7.045793 4.523201 5.441061 24 C 2.542736 6.111295 6.619923 4.952417 5.916016 25 C 3.989327 7.099753 7.655550 6.409109 7.374365 26 C 4.705694 8.063680 9.002567 7.374601 8.331439 27 C 6.080930 9.114176 10.035948 8.709041 9.670912 28 C 6.766740 9.313266 9.904504 9.180357 10.145389 29 C 6.299592 8.503274 8.704135 8.434066 9.385328 30 C 4.982978 7.368021 7.497202 7.048921 7.999325 31 C 8.197684 10.557819 11.156333 10.608529 11.573087 32 H 7.361800 6.749331 5.444007 4.592709 3.649580 33 H 7.420123 7.277349 2.763248 4.940212 4.602398 34 H 3.020791 2.591732 4.487460 2.427900 2.779568 35 H 6.253634 2.667425 4.491030 6.024646 6.344265 36 H 3.734149 5.612710 3.022050 3.326646 4.056549 37 H 2.446155 6.593307 8.083475 5.294003 6.157597 38 H 4.432972 8.168869 9.356780 7.229803 8.159725 39 H 6.777922 9.926811 11.056815 9.500780 10.452983 40 H 7.123283 8.910713 8.830650 9.050172 9.980593 41 H 4.919646 6.871480 6.559938 6.602092 7.520780 42 H 5.273249 6.506776 2.257997 3.352387 3.524455 43 H 4.701088 6.968989 3.831109 2.598288 2.702503 6 7 8 9 10 6 N 0.000000 7 N 2.252146 0.000000 8 N 2.186643 1.354644 0.000000 9 N 8.179783 6.620311 6.150514 0.000000 10 N 15.675237 14.237335 13.682097 7.618502 0.000000 11 C 1.354828 1.321017 2.090636 7.810222 15.408351 12 C 1.322811 2.200079 1.340436 7.192901 14.601040 13 C 3.609766 2.432730 1.452950 4.913693 12.373756 14 C 4.480056 2.870676 2.438164 3.779312 11.382503 15 C 4.920414 3.733381 3.285070 3.583275 10.936388 16 C 5.540788 4.214371 4.201284 3.986354 11.051986 17 C 6.129976 5.168144 5.137715 4.763865 11.235674 18 C 6.401194 5.840941 5.510274 5.018688 11.066449 19 C 5.659943 5.352792 4.748510 4.983783 11.297962 20 C 4.759436 4.262387 3.534964 4.476644 11.384283 21 C 5.776307 4.330835 3.759667 2.408759 9.954558 22 C 7.082768 5.393596 5.046756 1.301562 8.877427 23 C 9.192735 7.256249 7.183616 2.307067 7.767976 24 C 9.298505 7.566962 7.257465 1.377002 6.865723 25 C 10.624811 8.980287 8.586912 2.459429 5.389957 26 C 11.804064 10.040102 9.745052 3.737074 4.831755 27 C 13.037207 11.342171 10.982374 4.876673 3.509234 28 C 13.209680 11.690784 11.194053 5.074631 2.595209 29 C 12.175739 10.803548 10.209639 4.229455 3.510168 30 C 10.849748 9.430136 8.869541 2.845935 4.832883 31 C 14.567719 13.096839 12.564751 6.476532 1.159864 32 H 2.150783 2.100292 3.131337 8.560861 16.157383 33 H 2.150587 3.228125 2.128898 7.340500 14.523917 34 H 5.852368 4.199417 4.459833 4.090726 11.161385 35 H 7.436261 6.922387 6.593541 5.452228 10.780711 36 H 6.025162 4.877231 4.034250 2.572769 9.729710 37 H 10.053708 8.034649 8.076645 3.349951 7.730833 38 H 11.848717 9.954132 9.787904 4.091056 5.633096 39 H 13.947651 12.179539 11.881002 5.839026 3.491385 40 H 12.490534 11.277730 10.588744 4.862360 3.493142 41 H 10.072525 8.805320 8.150576 2.479586 5.649089 42 H 3.933622 3.307770 2.068812 4.963758 12.163460 43 H 4.155305 2.793259 2.085139 5.138285 12.491762 11 12 13 14 15 11 C 0.000000 12 C 2.092667 0.000000 13 C 3.481101 2.537062 0.000000 14 C 4.056039 3.614133 1.517765 0.000000 15 C 4.655025 4.120880 2.693136 1.573555 0.000000 16 C 5.038310 5.037718 3.893090 2.590224 1.478415 17 C 5.759670 5.733991 4.989375 3.827446 2.450433 18 C 6.331452 5.873909 5.309234 4.374465 2.812970 19 C 5.817765 4.965231 4.518229 3.898689 2.437143 20 C 4.878460 3.906590 3.186213 2.687741 1.468898 21 C 5.475415 4.790949 2.598810 1.468540 1.584989 22 C 6.609771 6.175715 3.886456 2.620500 2.680212 23 C 8.506646 8.407171 6.088630 4.793833 4.887791 24 C 8.795566 8.379736 6.047700 4.835663 4.717090 25 C 10.194058 9.650912 7.331500 6.190394 5.944221 26 C 11.282986 10.868259 8.495878 7.333923 7.184442 27 C 12.573564 12.061176 9.705608 8.585089 8.351256 28 C 12.879415 12.170620 9.899959 8.852801 8.471738 29 C 11.946394 11.104404 8.927768 7.939590 7.457358 30 C 10.582749 9.801145 7.599921 6.570287 6.127521 31 C 14.275140 13.507220 11.261391 10.247849 9.826520 32 H 1.080227 3.136803 4.463278 4.872405 5.422715 33 H 3.150747 1.079565 2.876246 4.063274 4.429811 34 H 5.114607 5.457054 4.160475 2.759012 2.218870 35 H 7.388643 6.923251 6.350515 5.378666 3.808691 36 H 5.948063 4.887839 2.756589 2.177039 2.211785 37 H 9.280745 9.331283 7.031188 5.734888 5.865395 38 H 11.217398 10.980695 8.581433 7.387957 7.381779 39 H 13.426868 12.996914 10.610905 9.476815 9.300648 40 H 12.369443 11.384864 9.321948 8.419879 7.837508 41 H 9.905050 8.995890 6.904961 5.949034 5.398647 42 H 4.145980 2.666417 1.086270 2.176904 2.909624 43 H 3.904479 3.175146 1.092922 2.120239 3.563607 16 17 18 19 20 16 C 0.000000 17 C 1.346649 0.000000 18 C 2.412681 1.447893 0.000000 19 C 2.777347 2.384463 1.351595 0.000000 20 C 2.440087 2.729368 2.348826 1.337096 0.000000 21 C 2.639347 3.736347 4.063281 3.647146 2.644856 22 C 3.099751 4.140095 4.651279 4.587346 3.859752 23 C 4.748999 5.598299 6.322665 6.625744 6.125709 24 C 4.815773 5.540486 5.957864 6.139851 5.726091 25 C 6.050789 6.589586 6.813496 7.019651 6.768159 26 C 7.166698 7.706128 8.039712 8.341834 8.095984 27 C 8.354552 8.782041 8.980556 9.285041 9.141407 28 C 8.585227 8.894237 8.865254 9.091104 9.055068 29 C 7.688368 7.956341 7.778547 7.902178 7.897245 30 C 6.380576 6.753683 6.676410 6.776744 6.666575 31 C 9.941390 10.173936 10.059387 10.289196 10.327569 32 H 5.565176 6.210914 6.909665 6.552457 5.719934 33 H 5.519833 6.128741 6.022700 4.935917 3.927516 34 H 1.082044 2.111927 3.397450 3.859268 3.429770 35 H 3.308420 2.184021 1.088600 2.160266 3.326875 36 H 3.478508 4.389852 4.380423 3.704042 2.710737 37 H 5.578477 6.372866 7.184538 7.593225 7.136464 38 H 7.267227 7.897244 8.411353 8.766395 8.440073 39 H 9.239377 9.676932 9.946515 10.301379 10.149481 40 H 8.147683 8.312068 7.947552 7.995913 8.086867 41 H 5.789063 6.122554 5.890589 5.866269 5.776461 42 H 4.306584 5.248732 5.273382 4.272660 2.967520 43 H 4.679071 5.877238 6.294680 5.553868 4.221479 21 22 23 24 25 21 C 0.000000 22 C 1.477236 0.000000 23 C 3.889284 2.423890 0.000000 24 C 3.612352 2.217203 1.367412 0.000000 25 C 4.864272 3.588729 2.539751 1.475917 0.000000 26 C 6.093647 4.721322 3.029079 2.508467 1.400518 27 C 7.279177 5.973917 4.410363 3.779681 2.421913 28 C 7.450869 6.309427 5.209882 4.270535 2.794749 29 C 6.491381 5.521348 4.950553 3.765251 2.421927 30 C 5.131791 4.136490 3.768389 2.486119 1.399965 31 C 8.829043 7.727463 6.621145 5.705866 4.230094 32 H 6.300792 7.323116 9.049823 9.458550 10.885474 33 H 5.007915 6.460216 8.795811 8.607306 9.783512 34 H 2.958595 3.072687 4.309122 4.679175 6.006659 35 H 4.901825 5.298059 6.721525 6.269846 6.935116 36 H 1.085138 2.129192 4.479497 3.911599 4.949258 37 H 4.931968 3.482938 1.080092 2.211129 2.943510 38 H 6.288487 4.840715 2.738015 2.738064 2.162516 39 H 8.220259 6.865552 5.071815 4.653489 3.404593 40 H 6.952256 6.157091 5.889919 4.632740 3.404694 41 H 4.482579 3.743050 4.034613 2.678445 2.147326 42 H 2.758307 4.153788 6.486836 6.217349 7.369008 43 H 3.079321 4.114899 6.092221 6.150454 7.438473 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408136 1.399720 0.000000 29 C 2.787987 2.425424 1.399083 0.000000 30 C 2.412966 2.787971 2.408078 1.386049 0.000000 31 C 3.720117 2.453993 1.435345 2.454448 3.720831 32 H 11.916874 13.233441 13.607267 12.723884 11.350671 33 H 11.054404 12.178892 12.173658 11.038584 9.790656 34 H 6.978193 8.239028 8.643623 7.891158 6.564700 35 H 8.114889 8.934707 8.727025 7.649948 6.680525 36 H 6.252275 7.321522 7.322574 6.252070 4.964675 37 H 2.923266 4.253413 5.283247 5.303761 4.304220 38 H 1.084316 2.131262 3.384758 3.872142 3.401757 39 H 2.146883 1.083949 2.157140 3.407304 3.871904 40 H 3.872045 3.407450 2.156548 1.084065 2.147590 41 H 3.392331 3.871264 3.392551 2.144864 1.083329 42 H 8.610734 9.731774 9.777372 8.709268 7.442160 43 H 8.506434 9.732609 10.014602 9.131616 7.815531 31 32 33 34 35 31 C 0.000000 32 H 15.015736 0.000000 33 H 13.462378 4.166281 0.000000 34 H 10.031209 5.508919 6.081197 0.000000 35 H 9.831152 7.931634 7.018581 4.190835 0.000000 36 H 8.640430 6.871120 4.871179 3.968117 5.153301 37 H 6.623096 9.745516 9.773960 5.012488 7.523780 38 H 4.583231 11.782525 11.260437 6.919038 8.556860 39 H 2.675301 14.049778 13.151079 9.043426 9.888037 40 H 2.676159 13.188223 11.225150 8.473896 7.741613 41 H 4.596559 10.717399 8.918966 6.127981 5.925553 42 H 11.085433 5.195132 2.573190 4.783057 6.261090 43 H 11.378163 4.811327 3.529748 4.756789 7.320794 36 37 38 39 40 36 H 0.000000 37 H 5.551740 0.000000 38 H 6.590078 2.280287 0.000000 39 H 8.311068 4.707217 2.454315 0.000000 40 H 6.582971 6.321410 4.956170 4.302405 0.000000 41 H 4.186314 4.775710 4.295724 4.955199 2.476027 42 H 2.492269 7.493056 8.823707 10.686877 8.987881 43 H 3.221862 6.969859 8.510204 10.584041 9.588453 41 42 43 41 H 0.000000 42 H 6.648579 0.000000 43 H 7.216540 1.776457 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253195 0.0642968 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3297316305 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2956003922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000290 0.000125 -0.000080 Rot= 1.000000 -0.000003 -0.000004 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 386. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1979 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 386. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1953 1830. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273275 A.U. after 6 cycles NFock= 6 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 -0.000002561 -0.000006237 0.000006408 2 9 0.000006889 0.000000057 0.000000742 3 9 0.000006814 0.000000958 -0.000002372 4 8 -0.000000634 -0.000013581 -0.000020518 5 1 -0.000000563 0.000006066 0.000020425 6 7 0.000017438 0.000009987 -0.000008584 7 7 -0.000000784 -0.000003053 -0.000001194 8 7 0.000004775 0.000005977 -0.000007297 9 7 0.000006039 0.000006497 0.000003278 10 7 -0.000016461 0.000006734 0.000005098 11 6 -0.000008487 -0.000005187 0.000013530 12 6 -0.000011992 0.000009874 -0.000004591 13 6 0.000014328 0.000001738 -0.000002385 14 6 -0.000008596 0.000018113 0.000010857 15 6 0.000003201 -0.000011628 -0.000029197 16 6 0.000006627 0.000010054 0.000003524 17 6 -0.000017327 -0.000010978 -0.000003689 18 6 -0.000006385 -0.000000087 0.000005691 19 6 0.000009651 0.000015650 -0.000008469 20 6 -0.000015790 -0.000018469 0.000014529 21 6 0.000011267 0.000000429 0.000012518 22 6 0.000003027 0.000006254 -0.000008185 23 6 -0.000001076 -0.000006393 -0.000003194 24 6 -0.000001333 -0.000005418 0.000001766 25 6 -0.000000471 -0.000002210 -0.000001991 26 6 0.000000110 -0.000011447 0.000000320 27 6 -0.000006051 -0.000007844 0.000009283 28 6 -0.000011031 0.000002039 -0.000004230 29 6 0.000000605 0.000013004 -0.000003171 30 6 0.000001497 0.000005337 0.000003291 31 6 0.000026508 -0.000016472 -0.000007372 32 1 0.000002162 0.000001677 0.000004609 33 1 -0.000001139 -0.000002333 0.000004418 34 1 0.000003203 0.000000159 -0.000000338 35 1 -0.000002325 -0.000005722 -0.000000155 36 1 -0.000005349 -0.000001351 -0.000001834 37 1 0.000003906 0.000002344 -0.000001435 38 1 0.000000699 0.000004615 0.000002518 39 1 0.000001783 -0.000001288 -0.000004583 40 1 -0.000002144 -0.000003678 -0.000002531 41 1 -0.000003369 -0.000000305 0.000003391 42 1 0.000000063 -0.000001390 0.000001002 43 1 -0.000006724 0.000007510 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029197 RMS 0.000008354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022927 RMS 0.000004298 Search for a local minimum. Step number 17 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.16D-08 DEPred=-2.86D-08 R= 7.55D-01 Trust test= 7.55D-01 RLast= 1.72D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00134 0.00293 0.00884 0.01085 0.01117 Eigenvalues --- 0.01240 0.01451 0.01517 0.01686 0.01788 Eigenvalues --- 0.01819 0.01850 0.01918 0.02043 0.02098 Eigenvalues --- 0.02100 0.02149 0.02158 0.02163 0.02187 Eigenvalues --- 0.02187 0.02212 0.02215 0.02217 0.02310 Eigenvalues --- 0.02369 0.02382 0.02451 0.02483 0.02521 Eigenvalues --- 0.02647 0.02877 0.02947 0.03730 0.03786 Eigenvalues --- 0.04593 0.05002 0.05211 0.05774 0.06657 Eigenvalues --- 0.07658 0.08779 0.09154 0.10058 0.12059 Eigenvalues --- 0.12887 0.15468 0.15866 0.15965 0.15999 Eigenvalues --- 0.16001 0.16005 0.16007 0.16058 0.16195 Eigenvalues --- 0.16768 0.17209 0.17973 0.20389 0.20941 Eigenvalues --- 0.22005 0.22736 0.22857 0.23173 0.23453 Eigenvalues --- 0.23782 0.24042 0.24322 0.24652 0.24872 Eigenvalues --- 0.24976 0.25002 0.25392 0.25847 0.26534 Eigenvalues --- 0.28457 0.30128 0.30560 0.31010 0.32338 Eigenvalues --- 0.33067 0.33390 0.34415 0.34799 0.34994 Eigenvalues --- 0.35071 0.35110 0.35247 0.35331 0.35399 Eigenvalues --- 0.35419 0.35435 0.35573 0.35707 0.35767 Eigenvalues --- 0.35941 0.35964 0.36824 0.40059 0.40602 Eigenvalues --- 0.41960 0.42559 0.44949 0.45831 0.46573 Eigenvalues --- 0.46749 0.47358 0.47961 0.48805 0.49538 Eigenvalues --- 0.50513 0.50816 0.51241 0.52248 0.54373 Eigenvalues --- 0.54994 0.56075 0.57322 0.57974 0.60090 Eigenvalues --- 0.64010 0.68082 1.29072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.97147686D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.16181 -0.07567 0.01346 -0.09959 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029633 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29271 0.00001 -0.00002 0.00003 0.00001 3.29272 R2 3.23984 -0.00001 0.00001 -0.00002 -0.00000 3.23983 R3 2.53754 -0.00001 -0.00000 -0.00002 -0.00002 2.53752 R4 2.55201 0.00001 0.00000 0.00002 0.00003 2.55203 R5 1.84812 -0.00002 0.00003 -0.00004 -0.00001 1.84811 R6 2.59994 0.00001 -0.00003 0.00003 -0.00000 2.59994 R7 2.56025 0.00002 -0.00002 0.00002 0.00000 2.56026 R8 2.49975 -0.00000 -0.00001 0.00000 -0.00001 2.49974 R9 2.55991 -0.00000 0.00001 0.00000 0.00002 2.55992 R10 2.49636 -0.00001 0.00001 -0.00001 -0.00000 2.49636 R11 2.53306 -0.00000 0.00001 -0.00000 0.00001 2.53307 R12 2.74568 0.00000 -0.00000 0.00001 0.00000 2.74568 R13 2.45960 0.00001 -0.00000 0.00001 0.00000 2.45960 R14 2.60216 0.00001 -0.00001 0.00002 0.00001 2.60217 R15 2.19183 0.00001 -0.00000 0.00001 0.00000 2.19183 R16 2.04133 -0.00000 0.00000 -0.00001 -0.00000 2.04133 R17 2.04008 -0.00000 0.00000 -0.00001 -0.00001 2.04008 R18 2.86816 0.00001 0.00000 0.00003 0.00003 2.86819 R19 2.05275 -0.00000 0.00000 -0.00001 -0.00001 2.05275 R20 2.06532 -0.00001 0.00001 -0.00002 -0.00001 2.06531 R21 2.97359 -0.00001 0.00005 -0.00008 -0.00002 2.97356 R22 2.77514 -0.00000 -0.00001 -0.00001 -0.00001 2.77512 R23 2.79380 -0.00001 0.00000 -0.00001 -0.00001 2.79379 R24 2.77581 -0.00001 -0.00002 -0.00001 -0.00003 2.77578 R25 2.99520 0.00001 0.00000 0.00005 0.00006 2.99525 R26 2.54480 0.00000 0.00001 0.00000 0.00001 2.54480 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73612 0.00001 -0.00001 0.00002 0.00001 2.73613 R29 2.55414 0.00001 0.00000 0.00001 0.00001 2.55415 R30 2.05716 -0.00000 0.00001 -0.00000 0.00000 2.05716 R31 2.52674 0.00001 0.00001 -0.00001 0.00001 2.52675 R32 2.79157 -0.00000 -0.00000 -0.00000 -0.00000 2.79157 R33 2.05061 -0.00001 0.00000 -0.00001 -0.00001 2.05060 R34 2.58403 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04108 -0.00000 0.00000 -0.00001 -0.00001 2.04107 R36 2.78908 0.00000 -0.00000 0.00000 0.00000 2.78908 R37 2.64660 0.00001 -0.00000 0.00001 0.00001 2.64660 R38 2.64555 0.00001 0.00000 0.00002 0.00002 2.64557 R39 2.61820 -0.00000 -0.00001 -0.00000 -0.00001 2.61819 R40 2.04906 -0.00001 0.00001 -0.00001 -0.00001 2.04905 R41 2.64509 0.00000 0.00000 0.00001 0.00001 2.64510 R42 2.04837 -0.00000 0.00001 -0.00001 -0.00000 2.04836 R43 2.64388 0.00001 -0.00000 0.00001 0.00001 2.64389 R44 2.71241 -0.00001 0.00000 -0.00002 -0.00002 2.71239 R45 2.61925 -0.00000 -0.00000 -0.00001 -0.00001 2.61924 R46 2.04859 -0.00000 0.00001 -0.00001 -0.00000 2.04858 R47 2.04719 -0.00000 0.00000 -0.00001 -0.00001 2.04719 A1 1.55403 0.00000 0.00000 0.00001 0.00001 1.55405 A2 1.86593 -0.00000 0.00001 -0.00001 0.00001 1.86593 A3 1.79413 -0.00001 0.00003 -0.00001 0.00002 1.79415 A4 1.79354 -0.00000 0.00001 0.00001 0.00002 1.79356 A5 1.91004 0.00001 -0.00001 -0.00000 -0.00002 1.91002 A6 2.09552 -0.00001 -0.00000 -0.00001 -0.00002 2.09550 A7 2.27736 0.00000 0.00001 0.00002 0.00003 2.27740 A8 1.94966 -0.00000 0.00000 -0.00001 -0.00000 1.94966 A9 2.00059 0.00001 -0.00002 -0.00001 -0.00002 2.00057 A10 2.15871 -0.00000 0.00001 0.00001 0.00002 2.15874 A11 2.12388 -0.00001 0.00001 -0.00001 -0.00000 2.12388 A12 1.92644 0.00000 -0.00001 0.00001 -0.00000 1.92644 A13 2.21258 0.00000 -0.00001 0.00003 0.00002 2.21260 A14 2.14416 -0.00001 0.00002 -0.00004 -0.00002 2.14414 A15 1.92505 -0.00001 -0.00000 -0.00000 -0.00001 1.92505 A16 1.88945 0.00000 -0.00000 0.00002 0.00002 1.88947 A17 1.90517 0.00000 -0.00001 0.00002 0.00001 1.90518 A18 1.96135 0.00000 0.00000 0.00001 0.00001 1.96136 A19 1.87614 -0.00000 0.00001 -0.00004 -0.00003 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97534 0.00000 0.00001 -0.00000 0.00001 1.97535 A22 2.00626 -0.00000 -0.00002 -0.00000 -0.00002 2.00624 A23 2.00742 -0.00000 -0.00000 -0.00001 -0.00001 2.00741 A24 2.11507 -0.00001 -0.00000 -0.00000 -0.00000 2.11507 A25 2.11124 -0.00000 0.00002 -0.00001 0.00000 2.11124 A26 2.02646 0.00000 -0.00002 0.00005 0.00002 2.02648 A27 2.16556 -0.00000 0.00002 0.00001 0.00003 2.16559 A28 1.95071 -0.00000 0.00002 -0.00001 0.00000 1.95071 A29 2.07601 0.00000 0.00002 -0.00002 -0.00000 2.07600 A30 2.09371 -0.00000 -0.00003 -0.00002 -0.00005 2.09366 A31 2.09862 0.00001 -0.00003 0.00002 -0.00000 2.09862 A32 2.08258 -0.00000 0.00002 -0.00002 -0.00001 2.08257 A33 2.10187 -0.00000 0.00001 0.00000 0.00001 2.10188 A34 2.10831 0.00000 0.00000 0.00002 0.00002 2.10833 A35 2.07568 0.00000 -0.00002 0.00001 -0.00001 2.07567 A36 2.08299 -0.00000 0.00002 -0.00003 -0.00001 2.08298 A37 2.03790 0.00000 0.00002 -0.00001 0.00001 2.03792 A38 2.06257 -0.00000 -0.00001 -0.00001 -0.00003 2.06254 A39 2.16805 0.00000 -0.00001 0.00003 0.00002 2.16807 A40 2.12507 -0.00001 -0.00003 -0.00000 -0.00003 2.12504 A41 2.06064 -0.00001 0.00001 -0.00001 -0.00000 2.06063 A42 2.11430 -0.00000 -0.00001 0.00000 -0.00001 2.11429 A43 2.10327 0.00001 0.00001 0.00001 0.00002 2.10329 A44 2.19284 0.00000 -0.00000 -0.00001 -0.00001 2.19283 A45 2.02745 -0.00000 0.00001 0.00001 0.00002 2.02747 A46 2.13122 0.00000 0.00002 -0.00001 0.00002 2.13124 A47 1.92785 -0.00000 -0.00000 0.00002 0.00001 1.92786 A48 1.94561 -0.00000 -0.00002 0.00001 -0.00001 1.94559 A49 1.99226 -0.00000 -0.00000 -0.00001 -0.00001 1.99225 A50 2.19549 -0.00000 0.00001 -0.00001 0.00000 2.19549 A51 2.09533 0.00000 -0.00001 0.00002 0.00001 2.09534 A52 1.93185 0.00000 -0.00001 -0.00000 -0.00001 1.93184 A53 2.10251 0.00000 0.00001 0.00001 0.00002 2.10253 A54 2.24876 -0.00000 0.00000 -0.00001 -0.00001 2.24875 A55 1.99692 0.00000 0.00000 0.00001 0.00001 1.99693 A56 2.07799 0.00000 -0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00001 -0.00001 2.20822 A58 2.11847 -0.00000 0.00000 -0.00001 -0.00001 2.11846 A59 2.08779 0.00000 -0.00000 0.00000 0.00000 2.08779 A60 2.07693 0.00000 -0.00000 0.00001 0.00001 2.07693 A61 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10228 0.00000 -0.00001 0.00001 0.00001 2.10228 A63 2.07324 -0.00000 0.00001 -0.00001 -0.00000 2.07324 A64 2.08875 -0.00000 0.00001 -0.00001 -0.00001 2.08874 A65 2.09931 -0.00000 0.00001 -0.00001 -0.00000 2.09931 A66 2.09511 0.00000 -0.00001 0.00002 0.00001 2.09512 A67 2.09667 0.00001 -0.00001 0.00003 0.00001 2.09668 A68 2.09255 -0.00000 0.00001 -0.00001 -0.00001 2.09254 A69 2.09396 -0.00000 0.00001 -0.00001 -0.00000 2.09396 A70 2.08877 -0.00001 0.00001 -0.00002 -0.00001 2.08876 A71 2.09492 0.00000 -0.00001 0.00002 0.00001 2.09493 A72 2.09949 0.00000 -0.00000 0.00000 0.00000 2.09949 A73 2.10762 0.00000 -0.00001 0.00000 -0.00000 2.10762 A74 2.07957 0.00000 -0.00000 0.00001 0.00001 2.07957 A75 2.09600 -0.00000 0.00001 -0.00001 -0.00000 2.09599 A76 3.14140 0.00000 -0.00002 0.00003 0.00001 3.14141 A77 3.14190 -0.00002 0.00008 -0.00056 -0.00048 3.14141 D1 0.00705 0.00000 0.00001 0.00006 0.00007 0.00712 D2 3.13308 0.00000 0.00003 0.00002 0.00004 3.13312 D3 -0.00811 -0.00000 -0.00001 -0.00006 -0.00007 -0.00819 D4 3.12269 -0.00000 0.00001 -0.00002 -0.00002 3.12267 D5 -0.85004 0.00000 0.00013 -0.00001 0.00011 -0.84993 D6 1.68293 -0.00000 0.00011 -0.00002 0.00009 1.68301 D7 2.90540 0.00000 0.00009 0.00002 0.00011 2.90552 D8 -0.00796 -0.00000 -0.00001 -0.00007 -0.00008 -0.00804 D9 3.13434 -0.00000 0.00001 -0.00003 -0.00002 3.13432 D10 0.00703 0.00000 0.00002 0.00009 0.00011 0.00714 D11 -3.13165 -0.00000 -0.00000 -0.00004 -0.00004 -3.13169 D12 -0.00074 0.00000 0.00002 0.00004 0.00005 -0.00069 D13 3.11873 0.00000 -0.00011 0.00010 -0.00001 3.11871 D14 0.00551 0.00000 -0.00000 0.00002 0.00002 0.00552 D15 -3.13678 -0.00000 -0.00002 -0.00002 -0.00004 -3.13682 D16 -0.00421 -0.00000 -0.00002 -0.00008 -0.00011 -0.00431 D17 3.13461 0.00000 -0.00000 0.00004 0.00004 3.13465 D18 -3.12062 -0.00000 0.00012 -0.00015 -0.00003 -3.12065 D19 0.01820 0.00000 0.00014 -0.00003 0.00011 0.01831 D20 -0.84093 0.00000 -0.00014 -0.00001 -0.00015 -0.84108 D21 -2.99342 0.00000 -0.00014 -0.00003 -0.00017 -2.99359 D22 1.21668 -0.00000 -0.00014 -0.00005 -0.00018 1.21649 D23 2.27323 0.00000 -0.00030 0.00006 -0.00023 2.27299 D24 0.12074 0.00000 -0.00030 0.00005 -0.00025 0.12049 D25 -1.95235 -0.00000 -0.00030 0.00003 -0.00027 -1.95262 D26 -0.00388 -0.00000 -0.00001 -0.00004 -0.00005 -0.00393 D27 -3.13088 -0.00000 -0.00002 -0.00000 -0.00002 -3.13091 D28 -0.00265 0.00000 -0.00001 -0.00001 -0.00001 -0.00266 D29 -3.13510 0.00000 -0.00001 0.00000 -0.00001 -3.13511 D30 1.17434 -0.00000 -0.00001 0.00004 0.00003 1.17438 D31 -1.31631 0.00000 0.00001 0.00005 0.00007 -1.31624 D32 -2.62172 -0.00000 0.00002 0.00001 0.00003 -2.62169 D33 -2.99878 0.00000 -0.00001 0.00007 0.00006 -2.99872 D34 0.79375 0.00000 0.00001 0.00008 0.00009 0.79385 D35 -0.51166 -0.00000 0.00002 0.00003 0.00005 -0.51160 D36 -0.90105 -0.00000 -0.00000 0.00004 0.00004 -0.90101 D37 2.89149 0.00000 0.00002 0.00005 0.00008 2.89156 D38 1.58608 -0.00000 0.00003 0.00001 0.00004 1.58611 D39 -0.03367 0.00000 -0.00003 0.00006 0.00003 -0.03364 D40 -2.58377 -0.00000 -0.00006 -0.00002 -0.00008 -2.58385 D41 2.44635 -0.00000 -0.00005 0.00005 0.00000 2.44636 D42 -0.10375 -0.00000 -0.00007 -0.00003 -0.00011 -0.10386 D43 0.07993 -0.00000 0.00006 -0.00004 0.00002 0.07995 D44 2.67466 0.00000 0.00002 -0.00001 0.00001 2.67467 D45 -2.39605 -0.00000 0.00003 -0.00001 0.00002 -2.39603 D46 0.19867 -0.00000 -0.00002 0.00002 0.00001 0.19868 D47 -2.88715 -0.00000 -0.00001 -0.00010 -0.00011 -2.88726 D48 0.27115 -0.00000 -0.00002 -0.00009 -0.00010 0.27104 D49 -0.26605 0.00000 0.00002 -0.00003 -0.00001 -0.26606 D50 2.89225 0.00000 0.00001 -0.00001 0.00000 2.89225 D51 2.29356 -0.00000 0.00001 -0.00012 -0.00011 2.29345 D52 -0.83133 -0.00000 0.00000 -0.00010 -0.00010 -0.83143 D53 0.04256 0.00000 -0.00001 0.00011 0.00010 0.04266 D54 3.07833 0.00000 0.00003 0.00010 0.00013 3.07845 D55 -2.52961 -0.00000 -0.00003 0.00001 -0.00001 -2.52962 D56 0.50616 -0.00000 0.00002 0.00000 0.00002 0.50618 D57 1.20060 -0.00000 -0.00004 0.00011 0.00007 1.20067 D58 -2.04682 -0.00000 0.00001 0.00009 0.00010 -2.04672 D59 -0.22939 0.00000 -0.00005 0.00010 0.00006 -0.22934 D60 -2.56917 0.00000 -0.00003 0.00007 0.00004 -2.56913 D61 2.28209 0.00000 -0.00004 0.00001 -0.00003 2.28206 D62 -0.05768 0.00000 -0.00002 -0.00002 -0.00005 -0.05773 D63 3.13068 -0.00000 -0.00001 -0.00000 -0.00002 3.13066 D64 -0.20540 0.00000 0.00001 -0.00000 0.00000 -0.20539 D65 -0.02780 -0.00000 -0.00000 -0.00002 -0.00002 -0.02783 D66 2.91931 0.00000 0.00002 -0.00002 -0.00000 2.91930 D67 -2.84258 0.00000 -0.00004 0.00007 0.00003 -2.84255 D68 0.47432 -0.00000 -0.00008 0.00006 -0.00002 0.47430 D69 0.48984 0.00000 -0.00007 0.00007 0.00000 0.48984 D70 -2.47644 -0.00000 -0.00010 0.00005 -0.00005 -2.47649 D71 -0.25562 -0.00000 0.00011 -0.00011 0.00000 -0.25562 D72 2.69895 -0.00000 0.00014 -0.00010 0.00005 2.69900 D73 2.78055 0.00000 -0.00003 0.00005 0.00002 2.78056 D74 -0.25193 0.00000 -0.00008 0.00007 -0.00001 -0.25194 D75 -0.06240 0.00000 -0.00019 -0.00008 -0.00027 -0.06267 D76 3.06278 -0.00000 -0.00018 -0.00012 -0.00030 3.06248 D77 1.27189 -0.00000 -0.00015 -0.00015 -0.00030 1.27159 D78 -1.88612 -0.00000 -0.00013 -0.00019 -0.00032 -1.88644 D79 -2.67860 -0.00000 -0.00016 -0.00011 -0.00027 -2.67887 D80 0.44658 -0.00000 -0.00014 -0.00015 -0.00030 0.44628 D81 0.00791 0.00000 0.00001 0.00005 0.00006 0.00797 D82 3.13956 0.00000 0.00002 0.00004 0.00006 3.13962 D83 -3.12174 -0.00000 -0.00001 0.00001 0.00000 -3.12174 D84 0.00991 -0.00000 -0.00001 0.00000 -0.00000 0.00990 D85 -2.95303 -0.00000 -0.00004 -0.00005 -0.00009 -2.95312 D86 0.18898 -0.00000 -0.00003 -0.00006 -0.00009 0.18889 D87 0.19892 -0.00000 -0.00004 -0.00004 -0.00008 0.19884 D88 -2.94226 -0.00000 -0.00003 -0.00005 -0.00008 -2.94234 D89 -3.13233 -0.00000 0.00001 -0.00001 -0.00001 -3.13233 D90 0.02165 -0.00000 0.00001 -0.00002 -0.00001 0.02164 D91 0.00885 -0.00000 0.00000 -0.00000 -0.00000 0.00885 D92 -3.12035 -0.00000 0.00000 -0.00001 -0.00001 -3.12036 D93 3.13431 0.00000 -0.00001 0.00001 0.00001 3.13432 D94 -0.00622 0.00000 -0.00001 0.00002 0.00001 -0.00622 D95 -0.00688 0.00000 -0.00000 0.00001 0.00000 -0.00688 D96 3.13577 0.00000 -0.00001 0.00001 0.00001 3.13578 D97 -0.00479 -0.00000 0.00000 -0.00001 -0.00000 -0.00479 D98 -3.14013 0.00000 -0.00000 0.00000 0.00000 -3.14013 D99 3.12462 -0.00000 0.00000 0.00000 0.00000 3.12462 D100 -0.01073 0.00000 -0.00000 0.00001 0.00001 -0.01072 D101 -0.00135 0.00000 -0.00001 0.00002 0.00001 -0.00134 D102 -3.13961 0.00000 -0.00001 0.00003 0.00002 -3.13959 D103 3.13401 0.00000 -0.00000 0.00001 0.00001 3.13402 D104 -0.00425 0.00000 -0.00001 0.00002 0.00002 -0.00424 D105 0.00330 -0.00000 0.00000 -0.00002 -0.00001 0.00328 D106 -3.14003 -0.00000 0.00000 -0.00001 -0.00000 -3.14003 D107 3.14155 -0.00000 0.00001 -0.00003 -0.00002 3.14153 D108 -0.00177 -0.00000 0.00001 -0.00002 -0.00001 -0.00178 D109 0.00088 0.00000 -0.00000 0.00000 0.00000 0.00088 D110 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D111 -3.13898 -0.00000 0.00000 -0.00001 -0.00000 -3.13898 D112 0.00155 -0.00000 0.00001 -0.00001 -0.00001 0.00154 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001369 0.000006 NO RMS Displacement 0.000296 0.000004 NO Predicted change in Energy=-1.429961D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708896 5.250385 7.303505 2 9 0 -1.091480 8.018047 3.885951 3 9 0 3.926680 9.708280 4.030523 4 8 0 3.114268 5.636576 4.849165 5 1 0 3.288726 5.419114 3.911764 6 7 0 5.230876 7.470201 0.931059 7 7 0 4.367199 6.040660 2.441873 8 7 0 4.965401 7.083149 3.066737 9 7 0 2.060715 7.508228 8.471421 10 7 0 -0.518605 9.402238 15.385279 11 6 0 4.550387 6.322107 1.164255 12 6 0 5.469295 7.922457 2.151075 13 6 0 4.957459 7.163990 4.517415 14 6 0 3.556838 6.923631 5.050466 15 6 0 2.444468 8.031790 4.947262 16 6 0 1.085551 7.559807 4.606281 17 6 0 0.142702 8.436001 4.210309 18 6 0 0.383486 9.855385 4.364513 19 6 0 1.672501 10.260824 4.334766 20 6 0 2.685072 9.396737 4.460802 21 6 0 3.107710 7.546086 6.302433 22 6 0 2.326690 6.878499 7.363826 23 6 0 1.052305 5.472164 8.871634 24 6 0 1.338041 6.723795 9.342374 25 6 0 0.940461 7.282648 10.649257 26 6 0 0.405315 6.470771 11.657194 27 6 0 0.026236 7.010870 12.875459 28 6 0 0.184718 8.382558 13.104782 29 6 0 0.724851 9.203337 12.108778 30 6 0 1.098341 8.652148 10.893128 31 6 0 -0.204153 8.946605 14.366059 32 1 0 4.180238 5.675585 0.382025 33 1 0 5.988374 8.832024 2.413180 34 1 0 0.853018 6.506633 4.693279 35 1 0 -0.451036 10.489268 4.659156 36 1 0 3.750032 8.320353 6.709186 37 1 0 0.491559 4.681122 9.347457 38 1 0 0.291030 5.403906 11.500764 39 1 0 -0.385857 6.375136 13.650677 40 1 0 0.848209 10.265232 12.288660 41 1 0 1.517103 9.281495 10.117142 42 1 0 5.348871 8.135235 4.806305 43 1 0 5.602509 6.380919 4.923826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213611 0.000000 3 F 5.958507 5.297143 0.000000 4 O 2.854470 4.928236 4.231898 0.000000 5 H 3.745429 5.093263 4.337976 0.977980 0.000000 6 N 7.611833 7.000265 4.039381 4.815991 4.106520 7 N 5.597014 5.982691 4.021107 2.743751 1.926136 8 N 5.649253 6.183119 2.983142 2.948952 2.508849 9 N 2.566254 5.587735 5.295623 4.211151 5.163611 10 N 9.354929 11.596496 12.197733 11.763829 12.728023 11 C 6.849310 6.489569 4.480030 4.013845 3.155312 12 C 6.915787 6.786951 3.016811 4.248658 3.757877 13 C 4.688000 6.141484 2.788006 2.416693 2.489192 14 C 3.360183 4.915354 2.988534 1.375827 1.905806 15 C 3.718758 3.691815 2.418260 2.489038 2.934469 16 C 3.605136 2.338445 3.608247 2.805976 3.149429 17 C 4.708394 1.342796 3.996186 4.132205 4.369005 18 C 5.621424 2.404238 3.561940 5.048802 5.322208 19 C 5.824022 3.587628 2.340768 4.871034 5.121843 20 C 5.121144 4.061230 1.350478 3.804451 4.060459 21 C 2.868636 4.867785 3.241506 2.399638 3.205008 22 C 1.742430 5.007802 4.656021 2.913104 3.869373 23 C 1.714446 5.994529 7.045783 4.523161 5.441020 24 C 2.542726 6.111482 6.619967 4.952368 5.915985 25 C 3.989316 7.100135 7.655641 6.409061 7.374342 26 C 4.705664 8.063913 9.002643 7.374522 8.331370 27 C 6.080898 9.114547 10.036053 8.708962 9.670850 28 C 6.766716 9.313882 9.904645 9.180300 10.145366 29 C 6.299589 8.504050 8.704302 8.434043 9.385352 30 C 4.982987 7.368714 7.497350 7.048910 7.999359 31 C 8.197651 10.558515 11.156489 10.608464 11.573059 32 H 7.361740 6.749492 5.444122 4.592728 3.649607 33 H 7.420064 7.277084 2.763006 4.940182 4.602370 34 H 3.020590 2.591761 4.487447 2.427869 2.779593 35 H 6.253302 2.667386 4.491049 6.024626 6.344358 36 H 3.734187 5.612690 3.022048 3.326640 4.056545 37 H 2.446162 6.593113 8.083450 5.293971 6.157559 38 H 4.432933 8.168871 9.356820 7.229701 8.159616 39 H 6.777879 9.927082 11.056906 9.500682 10.452892 40 H 7.123288 8.911664 8.830855 9.050169 9.980649 41 H 4.919673 6.872318 6.560117 6.602118 7.520861 42 H 5.273309 6.506836 2.258082 3.352400 3.524445 43 H 4.701192 6.968994 3.831151 2.598262 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252130 0.000000 8 N 2.186643 1.354653 0.000000 9 N 8.179757 6.620352 6.150488 0.000000 10 N 15.675260 14.237381 13.682067 7.618504 0.000000 11 C 1.354831 1.321014 2.090660 7.810251 15.408420 12 C 1.322806 2.200078 1.340442 7.192828 14.600988 13 C 3.609774 2.432725 1.452951 4.913632 12.373661 14 C 4.480028 2.870728 2.438171 3.779295 11.382490 15 C 4.920299 3.733426 3.285027 3.583445 10.936641 16 C 5.540669 4.214461 4.201266 3.986591 11.052360 17 C 6.129907 5.168307 5.137742 4.764095 11.236142 18 C 6.401163 5.841116 5.510305 5.018858 11.066906 19 C 5.659932 5.352964 4.748548 4.983914 11.298316 20 C 4.759385 4.262497 3.534969 4.476756 11.384541 21 C 5.776266 4.330882 3.759661 2.408763 9.954574 22 C 7.082718 5.393632 5.046746 1.301564 8.877425 23 C 9.192679 7.256275 7.183622 2.307080 7.767934 24 C 9.298468 7.566992 7.257444 1.377009 6.865704 25 C 10.624792 8.980324 8.586883 2.459437 5.389938 26 C 11.804019 10.040102 9.745016 3.737087 4.831743 27 C 13.037175 11.342177 10.982331 4.876681 3.509229 28 C 13.209680 11.690819 11.194005 5.074629 2.595202 29 C 12.175772 10.803623 10.209602 4.229456 3.510157 30 C 10.849777 9.430218 8.869516 2.845942 4.832863 31 C 14.567723 13.096870 12.564691 6.476521 1.159866 32 H 2.150797 2.100288 3.131357 8.560916 16.157496 33 H 2.150592 3.228119 2.128890 7.340383 14.523817 34 H 5.852213 4.199455 4.459787 4.090976 11.161754 35 H 7.436235 6.922560 6.593575 5.452417 10.781276 36 H 6.025147 4.877279 4.034257 2.572705 9.729662 37 H 10.053648 8.034675 8.076660 3.349958 7.730761 38 H 11.848642 9.954100 9.787871 4.091073 5.633083 39 H 13.947600 12.179519 11.880952 5.839033 3.491391 40 H 12.490599 11.277832 10.588710 4.862361 3.493134 41 H 10.072587 8.805442 8.150564 2.479594 5.649067 42 H 3.933665 3.307788 2.068823 4.963686 12.163357 43 H 4.155338 2.793180 2.085141 5.138148 12.491533 11 12 13 14 15 11 C 0.000000 12 C 2.092684 0.000000 13 C 3.481114 2.537088 0.000000 14 C 4.056057 3.614086 1.517780 0.000000 15 C 4.655003 4.120704 2.693134 1.573542 0.000000 16 C 5.038307 5.037536 3.893101 2.590227 1.478408 17 C 5.759746 5.733826 4.989409 3.827459 2.450430 18 C 6.331569 5.873752 5.309257 4.374457 2.812959 19 C 5.817891 4.965089 4.518262 3.898693 2.437145 20 C 4.878521 3.906435 3.186237 2.687737 1.468882 21 C 5.475428 4.790878 2.598818 1.468533 1.585019 22 C 6.609771 6.175645 3.886451 2.620484 2.680249 23 C 8.506625 8.407119 6.088655 4.793826 4.887790 24 C 8.795575 8.379668 6.047659 4.835646 4.717206 25 C 10.194090 9.650845 7.331428 6.190379 5.944409 26 C 11.282973 10.868192 8.495823 7.333897 7.184574 27 C 12.573568 12.061107 9.705529 8.585061 8.351432 28 C 12.879468 12.170544 9.899840 8.852778 8.471991 29 C 11.946497 11.104335 8.927637 7.939583 7.457675 30 C 10.582848 9.801081 7.599810 6.570288 6.127823 31 C 14.275198 13.507137 11.261250 10.247818 9.826791 32 H 1.080225 3.136820 4.463281 4.872431 5.422729 33 H 3.150762 1.079562 2.876270 4.063202 4.429585 34 H 5.114547 5.456864 4.160466 2.759005 2.218856 35 H 7.388761 6.923099 6.350541 5.378656 3.808693 36 H 5.948093 4.887797 2.756612 2.177041 2.211818 37 H 9.280717 9.331239 7.031230 5.734886 5.865368 38 H 11.217336 10.980629 8.581411 7.387923 7.381833 39 H 13.426840 12.996840 10.610833 9.476778 9.300789 40 H 12.369589 11.384799 9.321796 8.419883 7.837884 41 H 9.905199 8.995834 6.904840 5.949054 5.399020 42 H 4.146026 2.666463 1.086267 2.176921 2.909662 43 H 3.904458 3.175254 1.092914 2.120223 3.563587 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.412680 1.447897 0.000000 19 C 2.777359 2.384481 1.351600 0.000000 20 C 2.440071 2.729359 2.348814 1.337098 0.000000 21 C 2.639364 3.736335 4.063224 3.647100 2.644831 22 C 3.099784 4.140083 4.651212 4.587297 3.859729 23 C 4.748957 5.598184 6.322506 6.625638 6.125654 24 C 4.815936 5.540629 5.957947 6.139916 5.726155 25 C 6.051068 6.589893 6.813752 7.019844 6.768310 26 C 7.166875 7.706308 8.039856 8.341955 8.096087 27 C 8.354806 8.782334 8.980818 9.285248 9.141565 28 C 8.585624 8.894733 8.865722 9.091455 9.055314 29 C 7.688872 7.956979 7.779161 7.902631 7.897557 30 C 6.381051 6.754260 6.676946 6.777139 6.666854 31 C 9.941821 10.174492 10.059927 10.289599 10.327844 32 H 5.565224 6.211067 6.909867 6.552658 5.720045 33 H 5.519593 6.128490 6.022436 4.935659 3.927272 34 H 1.082042 2.111935 3.397453 3.859278 3.429747 35 H 3.308419 2.184009 1.088600 2.160283 3.326882 36 H 3.478519 4.389827 4.380347 3.703975 2.710714 37 H 5.578387 6.372685 7.184317 7.593074 7.136380 38 H 7.267260 7.897236 8.411319 8.766392 8.440094 39 H 9.239566 9.677142 9.946701 10.301534 10.149605 40 H 8.148288 8.312856 7.948336 7.996493 8.087255 41 H 5.789649 6.123276 5.891280 5.866780 5.776817 42 H 4.306626 5.248797 5.273438 4.272725 2.967589 43 H 4.679052 5.877241 6.294676 5.553883 4.221491 21 22 23 24 25 21 C 0.000000 22 C 1.477234 0.000000 23 C 3.889298 2.423906 0.000000 24 C 3.612358 2.217208 1.367413 0.000000 25 C 4.864283 3.588736 2.539745 1.475917 0.000000 26 C 6.093662 4.721328 3.029052 2.508464 1.400522 27 C 7.279190 5.973919 4.410334 3.779674 2.421909 28 C 7.450874 6.309423 5.209860 4.270523 2.794737 29 C 6.491390 5.521353 4.950553 3.765253 2.421928 30 C 5.131805 4.136502 3.768402 2.486130 1.399975 31 C 8.829041 7.727452 6.621113 5.705845 4.230073 32 H 6.300819 7.323127 9.049796 9.458577 10.885535 33 H 5.007809 6.460115 8.795741 8.607204 9.783402 34 H 2.958627 3.072754 4.309118 4.679368 6.006956 35 H 4.901770 5.297986 6.721335 6.269937 6.935416 36 H 1.085133 2.129178 4.479519 3.911570 4.949211 37 H 4.931981 3.482953 1.080089 2.211124 2.943490 38 H 6.288503 4.840722 2.737977 2.738062 2.162521 39 H 8.220269 6.865550 5.071777 4.653479 3.404588 40 H 6.952267 6.157098 5.889925 4.632744 3.404696 41 H 4.482597 3.743070 4.034641 2.678462 2.147336 42 H 2.758314 4.153779 6.486858 6.217302 7.368927 43 H 3.079317 4.114872 6.092239 6.150351 7.438305 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408133 1.399727 0.000000 29 C 2.788001 2.425443 1.399087 0.000000 30 C 2.412984 2.787981 2.408070 1.386041 0.000000 31 C 3.720102 2.453985 1.435336 2.454441 3.720813 32 H 11.916871 13.233465 13.607367 12.724051 11.350828 33 H 11.054314 12.178792 12.173529 11.038441 9.790521 34 H 6.978384 8.239290 8.644022 7.891658 6.565177 35 H 8.115060 8.935026 8.727600 7.650699 6.681167 36 H 6.252269 7.321497 7.322499 6.251958 4.964567 37 H 2.923212 4.253357 5.283207 5.303749 4.304223 38 H 1.084312 2.131252 3.384752 3.872152 3.401772 39 H 2.146875 1.083947 2.157151 3.407322 3.871912 40 H 3.872058 3.407469 2.156556 1.084064 2.147583 41 H 3.392345 3.871271 3.392541 2.144851 1.083325 42 H 8.610684 9.731695 9.777238 8.709106 7.442017 43 H 8.506301 9.732426 10.014343 9.131327 7.815279 31 32 33 34 35 31 C 0.000000 32 H 15.015848 0.000000 33 H 13.462238 4.166300 0.000000 34 H 10.031638 5.508896 6.080968 0.000000 35 H 9.831822 7.931840 7.018323 4.190836 0.000000 36 H 8.640341 6.871160 4.871103 3.968142 5.153230 37 H 6.623046 9.745475 9.773902 5.012437 7.523511 38 H 4.583213 11.782449 11.260369 6.919082 8.556820 39 H 2.675302 14.049759 13.150987 9.043621 9.888265 40 H 2.676160 13.188451 11.224994 8.474485 7.742581 41 H 4.596540 10.717620 8.918818 6.128553 5.926373 42 H 11.085275 5.195174 2.573233 4.783076 6.261154 43 H 11.377867 4.811269 3.529894 4.756745 7.320792 36 37 38 39 40 36 H 0.000000 37 H 5.551768 0.000000 38 H 6.590112 2.280210 0.000000 39 H 8.311062 4.707149 2.454301 0.000000 40 H 6.582831 6.321405 4.956180 4.302424 0.000000 41 H 4.186159 4.775729 4.295738 4.955204 2.476014 42 H 2.492290 7.493093 8.823701 10.686813 8.987685 43 H 3.221892 6.969909 8.510140 10.583879 9.588120 41 42 43 41 H 0.000000 42 H 6.648410 0.000000 43 H 7.216261 1.776448 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253138 0.0642951 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3252205513 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2910893560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000126 0.000037 -0.000039 Rot= 1.000000 -0.000001 -0.000002 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1804. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2247 2164. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1804. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2495 1742. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273276 A.U. after 6 cycles NFock= 6 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 -0.000006742 -0.000007019 0.000002191 2 9 0.000001225 -0.000004092 0.000000345 3 9 0.000000152 -0.000001653 0.000000607 4 8 0.000003372 -0.000014354 -0.000018733 5 1 -0.000001231 0.000005621 0.000015941 6 7 0.000007104 0.000019712 -0.000017589 7 7 -0.000001951 -0.000006755 0.000009212 8 7 -0.000005378 0.000002509 -0.000017821 9 7 0.000001121 0.000004260 0.000004782 10 7 0.000000939 0.000001802 0.000008236 11 6 0.000002480 -0.000000258 0.000025276 12 6 0.000001010 -0.000004872 0.000002209 13 6 0.000001968 0.000001394 -0.000003799 14 6 -0.000002894 0.000020273 0.000004102 15 6 0.000003203 -0.000011018 -0.000019495 16 6 0.000001765 0.000009419 0.000002038 17 6 -0.000006311 -0.000005784 -0.000001920 18 6 -0.000006264 -0.000003207 0.000002737 19 6 0.000006215 0.000014067 -0.000007617 20 6 -0.000005615 -0.000009733 0.000010256 21 6 0.000005640 -0.000003455 0.000014183 22 6 0.000005277 0.000002196 -0.000004080 23 6 0.000006457 -0.000001759 -0.000003356 24 6 -0.000001673 -0.000000838 0.000000742 25 6 0.000000146 0.000002763 -0.000001356 26 6 0.000001426 -0.000006465 -0.000005139 27 6 -0.000003165 0.000000646 0.000010862 28 6 0.000003488 -0.000005098 -0.000002041 29 6 -0.000000673 0.000009257 0.000003801 30 6 -0.000000421 -0.000005962 -0.000001774 31 6 -0.000008055 -0.000005692 -0.000011115 32 1 0.000001893 0.000002616 0.000002892 33 1 -0.000001305 0.000000609 0.000002189 34 1 0.000001948 -0.000000848 -0.000001294 35 1 -0.000000723 -0.000003961 0.000000880 36 1 -0.000003785 0.000001451 -0.000002338 37 1 0.000003760 0.000000031 -0.000001741 38 1 0.000000656 0.000002188 0.000001509 39 1 0.000001677 -0.000000989 -0.000002752 40 1 -0.000002035 -0.000003554 -0.000001446 41 1 -0.000002527 0.000000141 0.000000810 42 1 -0.000000704 0.000001687 0.000000455 43 1 -0.000001473 0.000004724 -0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025276 RMS 0.000006735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016751 RMS 0.000003843 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= -1.15D-08 DEPred=-1.43D-08 R= 8.06D-01 Trust test= 8.06D-01 RLast= 1.16D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00143 0.00262 0.00832 0.01085 0.01122 Eigenvalues --- 0.01244 0.01453 0.01510 0.01677 0.01788 Eigenvalues --- 0.01822 0.01856 0.01922 0.02070 0.02098 Eigenvalues --- 0.02100 0.02151 0.02158 0.02171 0.02187 Eigenvalues --- 0.02188 0.02213 0.02216 0.02217 0.02291 Eigenvalues --- 0.02371 0.02394 0.02433 0.02487 0.02522 Eigenvalues --- 0.02615 0.02937 0.03042 0.03880 0.04594 Eigenvalues --- 0.04628 0.05188 0.05753 0.06270 0.06760 Eigenvalues --- 0.07727 0.08523 0.09168 0.09869 0.12060 Eigenvalues --- 0.12941 0.15485 0.15863 0.15951 0.15977 Eigenvalues --- 0.15999 0.16001 0.16007 0.16016 0.16077 Eigenvalues --- 0.16658 0.17159 0.17942 0.20409 0.20896 Eigenvalues --- 0.22003 0.22561 0.22803 0.22944 0.23476 Eigenvalues --- 0.23788 0.23972 0.24269 0.24648 0.24877 Eigenvalues --- 0.24988 0.25003 0.25532 0.25864 0.26649 Eigenvalues --- 0.28439 0.30042 0.30582 0.31164 0.32721 Eigenvalues --- 0.33251 0.33499 0.34453 0.34937 0.35036 Eigenvalues --- 0.35078 0.35088 0.35246 0.35335 0.35395 Eigenvalues --- 0.35416 0.35431 0.35576 0.35739 0.35804 Eigenvalues --- 0.35942 0.35970 0.36780 0.40130 0.40495 Eigenvalues --- 0.41950 0.42558 0.44621 0.45836 0.46439 Eigenvalues --- 0.46670 0.47773 0.48110 0.48758 0.49886 Eigenvalues --- 0.50359 0.51068 0.51264 0.52190 0.54148 Eigenvalues --- 0.55335 0.56119 0.57504 0.57823 0.60286 Eigenvalues --- 0.64204 0.72660 1.28593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-7.17537662D-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: 1.41997 -0.41997 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019331 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29272 0.00001 0.00000 0.00001 0.00002 3.29273 R2 3.23983 -0.00000 -0.00000 -0.00001 -0.00001 3.23982 R3 2.53752 -0.00000 -0.00001 -0.00000 -0.00001 2.53751 R4 2.55203 0.00000 0.00001 0.00000 0.00001 2.55204 R5 1.84811 -0.00002 -0.00000 -0.00002 -0.00002 1.84809 R6 2.59994 0.00001 -0.00000 0.00001 0.00001 2.59995 R7 2.56026 0.00001 0.00000 0.00002 0.00002 2.56028 R8 2.49974 -0.00000 -0.00000 0.00000 -0.00000 2.49974 R9 2.55992 -0.00001 0.00001 -0.00001 -0.00000 2.55992 R10 2.49636 -0.00001 -0.00000 -0.00001 -0.00001 2.49634 R11 2.53307 -0.00000 0.00000 -0.00001 -0.00000 2.53307 R12 2.74568 -0.00001 0.00000 -0.00001 -0.00001 2.74567 R13 2.45960 0.00001 0.00000 0.00001 0.00001 2.45961 R14 2.60217 0.00000 0.00001 0.00000 0.00001 2.60218 R15 2.19183 0.00001 0.00000 0.00000 0.00001 2.19183 R16 2.04133 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00001 -0.00000 0.00001 2.86820 R19 2.05275 -0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06531 -0.00000 -0.00001 -0.00001 -0.00001 2.06530 R21 2.97356 -0.00001 -0.00001 -0.00005 -0.00006 2.97350 R22 2.77512 0.00000 -0.00001 0.00000 -0.00001 2.77512 R23 2.79379 -0.00000 -0.00001 -0.00000 -0.00001 2.79378 R24 2.77578 -0.00001 -0.00001 -0.00001 -0.00002 2.77576 R25 2.99525 0.00001 0.00002 0.00004 0.00006 2.99531 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00001 0.00001 2.73614 R29 2.55415 0.00001 0.00000 0.00001 0.00001 2.55416 R30 2.05716 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52675 0.00001 0.00000 0.00000 0.00001 2.52676 R32 2.79157 -0.00000 -0.00000 -0.00000 -0.00001 2.79156 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00001 2.05060 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 -0.00000 -0.00000 -0.00001 2.04107 R36 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64660 0.00000 0.00000 0.00000 0.00001 2.64661 R38 2.64557 -0.00000 0.00001 -0.00000 0.00001 2.64558 R39 2.61819 0.00000 -0.00000 0.00001 0.00000 2.61819 R40 2.04905 -0.00000 -0.00000 -0.00001 -0.00001 2.04904 R41 2.64510 -0.00000 0.00001 -0.00000 0.00000 2.64510 R42 2.04836 -0.00000 -0.00000 -0.00000 -0.00001 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00001 2.64390 R44 2.71239 -0.00000 -0.00001 -0.00000 -0.00001 2.71238 R45 2.61924 0.00000 -0.00001 0.00000 -0.00000 2.61923 R46 2.04858 -0.00000 -0.00000 -0.00000 -0.00001 2.04858 R47 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.55405 -0.00000 0.00001 -0.00000 0.00000 1.55405 A2 1.86593 -0.00000 0.00000 -0.00001 -0.00001 1.86592 A3 1.79415 -0.00002 0.00001 -0.00002 -0.00001 1.79414 A4 1.79356 -0.00001 0.00001 -0.00003 -0.00002 1.79354 A5 1.91002 0.00001 -0.00001 0.00002 0.00002 1.91004 A6 2.09550 -0.00001 -0.00001 -0.00002 -0.00003 2.09547 A7 2.27740 0.00000 0.00001 -0.00000 0.00001 2.27741 A8 1.94966 -0.00000 -0.00000 -0.00000 -0.00000 1.94966 A9 2.00057 0.00002 -0.00001 0.00003 0.00002 2.00058 A10 2.15874 -0.00001 0.00001 -0.00001 0.00000 2.15874 A11 2.12388 -0.00001 -0.00000 -0.00002 -0.00002 2.12387 A12 1.92644 0.00000 -0.00000 -0.00000 -0.00000 1.92644 A13 2.21260 0.00000 0.00001 0.00001 0.00002 2.21262 A14 2.14414 -0.00000 -0.00001 -0.00001 -0.00002 2.14412 A15 1.92505 -0.00001 -0.00000 -0.00002 -0.00002 1.92503 A16 1.88947 0.00000 0.00001 0.00001 0.00001 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00001 1.90519 A18 1.96136 0.00000 0.00000 0.00000 0.00000 1.96136 A19 1.87610 0.00000 -0.00001 0.00001 -0.00001 1.87610 A20 1.90611 -0.00000 -0.00000 0.00000 0.00000 1.90611 A21 1.97535 -0.00000 0.00000 -0.00000 -0.00000 1.97535 A22 2.00624 0.00000 -0.00001 0.00000 -0.00001 2.00623 A23 2.00741 0.00000 -0.00000 0.00001 0.00000 2.00741 A24 2.11507 -0.00001 -0.00000 -0.00002 -0.00002 2.11505 A25 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A26 2.02648 0.00000 0.00001 0.00004 0.00005 2.02654 A27 2.16559 -0.00000 0.00001 -0.00001 0.00000 2.16560 A28 1.95071 -0.00000 0.00000 -0.00001 -0.00000 1.95071 A29 2.07600 0.00000 -0.00000 -0.00001 -0.00001 2.07599 A30 2.09366 -0.00000 -0.00002 -0.00002 -0.00004 2.09362 A31 2.09862 0.00000 -0.00000 0.00001 0.00000 2.09862 A32 2.08257 -0.00000 -0.00000 -0.00001 -0.00001 2.08256 A33 2.10188 -0.00000 0.00000 0.00000 0.00001 2.10188 A34 2.10833 -0.00000 0.00001 0.00000 0.00001 2.10834 A35 2.07567 0.00000 -0.00000 0.00001 0.00001 2.07568 A36 2.08298 -0.00000 -0.00000 -0.00001 -0.00001 2.08297 A37 2.03792 0.00000 0.00001 0.00000 0.00001 2.03792 A38 2.06254 -0.00000 -0.00001 -0.00000 -0.00001 2.06253 A39 2.16807 -0.00000 0.00001 0.00000 0.00001 2.16808 A40 2.12504 -0.00001 -0.00001 -0.00001 -0.00002 2.12501 A41 2.06063 -0.00001 -0.00000 -0.00001 -0.00002 2.06062 A42 2.11429 0.00000 -0.00001 0.00000 -0.00000 2.11428 A43 2.10329 0.00001 0.00001 0.00001 0.00002 2.10331 A44 2.19283 0.00001 -0.00000 0.00001 0.00000 2.19283 A45 2.02747 -0.00000 0.00001 0.00001 0.00001 2.02749 A46 2.13124 0.00001 0.00001 0.00000 0.00001 2.13125 A47 1.92786 -0.00000 0.00001 -0.00001 -0.00000 1.92786 A48 1.94559 -0.00000 -0.00001 0.00000 -0.00000 1.94559 A49 1.99225 0.00000 -0.00000 -0.00000 -0.00001 1.99224 A50 2.19549 0.00000 0.00000 0.00000 0.00001 2.19550 A51 2.09534 -0.00000 0.00000 -0.00000 0.00000 2.09534 A52 1.93184 0.00000 -0.00000 0.00001 0.00000 1.93185 A53 2.10253 -0.00000 0.00001 -0.00001 0.00000 2.10253 A54 2.24875 -0.00000 -0.00000 -0.00000 -0.00000 2.24875 A55 1.99693 -0.00000 0.00000 -0.00000 0.00000 1.99693 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07800 A57 2.20822 0.00000 -0.00001 -0.00000 -0.00001 2.20821 A58 2.11846 0.00000 -0.00000 -0.00000 -0.00000 2.11845 A59 2.08779 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 -0.00000 0.00000 2.07693 A61 2.10760 0.00000 -0.00000 0.00000 -0.00000 2.10760 A62 2.10228 0.00000 0.00000 0.00000 0.00001 2.10229 A63 2.07324 -0.00000 -0.00000 -0.00001 -0.00001 2.07324 A64 2.08874 -0.00000 -0.00000 -0.00000 -0.00001 2.08874 A65 2.09931 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A66 2.09512 0.00000 0.00000 0.00001 0.00001 2.09513 A67 2.09668 0.00000 0.00001 0.00001 0.00001 2.09670 A68 2.09254 -0.00000 -0.00000 -0.00000 -0.00001 2.09253 A69 2.09396 -0.00000 -0.00000 -0.00000 -0.00001 2.09395 A70 2.08876 -0.00000 -0.00000 -0.00001 -0.00001 2.08875 A71 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09950 A73 2.10762 0.00000 -0.00000 0.00001 0.00000 2.10762 A74 2.07957 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09599 -0.00000 -0.00000 -0.00001 -0.00001 2.09598 A76 3.14141 0.00000 0.00000 0.00002 0.00002 3.14143 A77 3.14141 0.00001 -0.00020 0.00035 0.00015 3.14156 D1 0.00712 -0.00000 0.00003 -0.00006 -0.00003 0.00709 D2 3.13312 -0.00000 0.00002 -0.00003 -0.00002 3.13311 D3 -0.00819 0.00000 -0.00003 0.00007 0.00004 -0.00814 D4 3.12267 0.00000 -0.00001 0.00003 0.00002 3.12269 D5 -0.84993 0.00000 0.00005 -0.00000 0.00005 -0.84988 D6 1.68301 -0.00000 0.00004 -0.00003 0.00000 1.68302 D7 2.90552 0.00000 0.00005 -0.00000 0.00005 2.90556 D8 -0.00804 0.00000 -0.00003 0.00003 -0.00000 -0.00804 D9 3.13432 0.00000 -0.00001 0.00001 -0.00000 3.13432 D10 0.00714 -0.00000 0.00005 -0.00005 -0.00000 0.00714 D11 -3.13169 -0.00000 -0.00002 -0.00001 -0.00003 -3.13172 D12 -0.00069 -0.00000 0.00002 -0.00003 -0.00001 -0.00070 D13 3.11871 -0.00000 -0.00001 0.00001 0.00000 3.11871 D14 0.00552 -0.00000 0.00001 -0.00000 0.00001 0.00553 D15 -3.13682 0.00000 -0.00002 0.00002 0.00001 -3.13681 D16 -0.00431 0.00000 -0.00004 0.00005 0.00001 -0.00431 D17 3.13465 0.00000 0.00002 0.00002 0.00003 3.13468 D18 -3.12065 0.00000 -0.00001 0.00001 -0.00000 -3.12066 D19 0.01831 -0.00000 0.00005 -0.00003 0.00002 0.01833 D20 -0.84108 0.00000 -0.00006 0.00001 -0.00006 -0.84114 D21 -2.99359 0.00000 -0.00007 0.00001 -0.00006 -2.99364 D22 1.21649 -0.00000 -0.00008 0.00000 -0.00007 1.21642 D23 2.27299 0.00000 -0.00010 0.00006 -0.00004 2.27295 D24 0.12049 0.00000 -0.00011 0.00006 -0.00004 0.12044 D25 -1.95262 -0.00000 -0.00011 0.00005 -0.00006 -1.95268 D26 -0.00393 0.00000 -0.00002 0.00003 0.00002 -0.00391 D27 -3.13091 0.00000 -0.00001 0.00001 -0.00000 -3.13091 D28 -0.00266 0.00000 -0.00000 0.00002 0.00002 -0.00264 D29 -3.13511 0.00000 -0.00000 -0.00000 -0.00001 -3.13511 D30 1.17438 -0.00000 0.00001 -0.00002 -0.00001 1.17437 D31 -1.31624 -0.00000 0.00003 0.00001 0.00003 -1.31621 D32 -2.62169 -0.00000 0.00001 -0.00002 -0.00001 -2.62170 D33 -2.99872 -0.00000 0.00002 -0.00003 -0.00000 -2.99872 D34 0.79385 0.00000 0.00004 0.00000 0.00004 0.79389 D35 -0.51160 -0.00000 0.00002 -0.00002 -0.00000 -0.51160 D36 -0.90101 -0.00000 0.00002 -0.00002 -0.00000 -0.90101 D37 2.89156 0.00000 0.00003 0.00001 0.00004 2.89160 D38 1.58611 -0.00000 0.00002 -0.00002 0.00000 1.58611 D39 -0.03364 0.00000 0.00001 0.00005 0.00006 -0.03358 D40 -2.58385 0.00000 -0.00003 -0.00000 -0.00004 -2.58388 D41 2.44636 -0.00000 0.00000 0.00002 0.00002 2.44637 D42 -0.10386 -0.00000 -0.00004 -0.00003 -0.00008 -0.10393 D43 0.07995 -0.00000 0.00001 -0.00002 -0.00001 0.07994 D44 2.67467 -0.00000 0.00000 0.00001 0.00002 2.67468 D45 -2.39603 -0.00000 0.00001 -0.00002 -0.00001 -2.39605 D46 0.19868 0.00000 0.00000 0.00001 0.00002 0.19869 D47 -2.88726 0.00000 -0.00005 -0.00007 -0.00012 -2.88738 D48 0.27104 0.00000 -0.00004 -0.00008 -0.00012 0.27092 D49 -0.26606 0.00000 -0.00000 -0.00003 -0.00004 -0.26609 D50 2.89225 0.00000 0.00000 -0.00004 -0.00004 2.89221 D51 2.29345 -0.00000 -0.00004 -0.00009 -0.00013 2.29332 D52 -0.83143 -0.00000 -0.00004 -0.00010 -0.00014 -0.83157 D53 0.04266 0.00000 0.00004 0.00012 0.00016 0.04282 D54 3.07845 0.00000 0.00005 0.00007 0.00013 3.07858 D55 -2.52962 -0.00000 -0.00000 0.00006 0.00005 -2.52956 D56 0.50618 -0.00000 0.00001 0.00001 0.00002 0.50620 D57 1.20067 -0.00000 0.00003 0.00011 0.00014 1.20081 D58 -2.04672 -0.00000 0.00004 0.00006 0.00011 -2.04661 D59 -0.22934 0.00000 0.00002 0.00006 0.00009 -0.22925 D60 -2.56913 0.00000 0.00002 0.00006 0.00008 -2.56905 D61 2.28206 0.00000 -0.00001 0.00001 -0.00001 2.28205 D62 -0.05773 0.00000 -0.00002 0.00001 -0.00001 -0.05774 D63 3.13066 0.00000 -0.00001 0.00000 -0.00001 3.13065 D64 -0.20539 0.00000 0.00000 0.00002 0.00002 -0.20537 D65 -0.02783 0.00000 -0.00001 0.00001 -0.00000 -0.02783 D66 2.91930 0.00000 -0.00000 0.00002 0.00002 2.91933 D67 -2.84255 0.00000 0.00001 0.00004 0.00005 -2.84250 D68 0.47430 0.00000 -0.00001 0.00003 0.00002 0.47432 D69 0.48984 0.00000 0.00000 0.00003 0.00003 0.48987 D70 -2.47649 0.00000 -0.00002 0.00001 -0.00001 -2.47650 D71 -0.25562 -0.00000 0.00000 -0.00005 -0.00005 -0.25567 D72 2.69900 -0.00000 0.00002 -0.00003 -0.00001 2.69898 D73 2.78056 0.00000 0.00001 -0.00002 -0.00001 2.78055 D74 -0.25194 0.00000 -0.00001 0.00003 0.00003 -0.25192 D75 -0.06267 -0.00000 -0.00012 -0.00009 -0.00020 -0.06287 D76 3.06248 -0.00000 -0.00013 -0.00006 -0.00018 3.06230 D77 1.27159 -0.00000 -0.00012 -0.00012 -0.00024 1.27135 D78 -1.88644 -0.00000 -0.00014 -0.00009 -0.00022 -1.88666 D79 -2.67887 -0.00000 -0.00011 -0.00012 -0.00024 -2.67911 D80 0.44628 -0.00000 -0.00012 -0.00009 -0.00022 0.44606 D81 0.00797 -0.00000 0.00003 -0.00007 -0.00004 0.00793 D82 3.13962 -0.00000 0.00002 -0.00004 -0.00001 3.13960 D83 -3.12174 -0.00000 0.00000 -0.00002 -0.00002 -3.12176 D84 0.00990 0.00000 -0.00000 0.00001 0.00001 0.00991 D85 -2.95312 -0.00000 -0.00004 -0.00002 -0.00006 -2.95317 D86 0.18889 -0.00000 -0.00004 -0.00003 -0.00006 0.18883 D87 0.19884 -0.00000 -0.00003 -0.00005 -0.00009 0.19876 D88 -2.94234 -0.00000 -0.00003 -0.00006 -0.00009 -2.94243 D89 -3.13233 -0.00000 -0.00000 -0.00001 -0.00001 -3.13234 D90 0.02164 -0.00000 -0.00001 -0.00001 -0.00002 0.02162 D91 0.00885 -0.00000 -0.00000 -0.00000 -0.00001 0.00884 D92 -3.12036 -0.00000 -0.00000 -0.00001 -0.00001 -3.12038 D93 3.13432 0.00000 0.00000 0.00001 0.00001 3.13433 D94 -0.00622 0.00000 0.00000 0.00001 0.00002 -0.00620 D95 -0.00688 0.00000 0.00000 0.00000 0.00001 -0.00687 D96 3.13578 0.00000 0.00000 0.00001 0.00001 3.13579 D97 -0.00479 0.00000 -0.00000 0.00000 0.00000 -0.00479 D98 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12462 0.00000 0.00000 0.00001 0.00001 3.12463 D100 -0.01072 0.00000 0.00000 0.00000 0.00001 -0.01071 D101 -0.00134 -0.00000 0.00001 -0.00000 0.00000 -0.00134 D102 -3.13959 -0.00000 0.00001 -0.00001 -0.00000 -3.13960 D103 3.13402 0.00000 0.00000 0.00000 0.00001 3.13402 D104 -0.00424 -0.00000 0.00001 -0.00000 0.00000 -0.00424 D105 0.00328 0.00000 -0.00001 0.00000 -0.00000 0.00328 D106 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 -0.00001 0.00001 0.00000 3.14154 D108 -0.00178 0.00000 -0.00001 0.00001 0.00000 -0.00178 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14140 -0.00000 0.00000 -0.00001 -0.00001 3.14139 D111 -3.13898 0.00000 -0.00000 0.00000 -0.00000 -3.13898 D112 0.00154 -0.00000 -0.00000 -0.00001 -0.00001 0.00153 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000837 0.000006 NO RMS Displacement 0.000193 0.000004 NO Predicted change in Energy=-5.437805D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708583 5.250547 7.303376 2 9 0 -1.091515 8.017923 3.885760 3 9 0 3.926591 9.708236 4.030321 4 8 0 3.114340 5.636602 4.849216 5 1 0 3.288904 5.419109 3.911856 6 7 0 5.230946 7.470135 0.931134 7 7 0 4.367388 6.040592 2.442038 8 7 0 4.965456 7.083202 3.066828 9 7 0 2.060646 7.508297 8.471411 10 7 0 -0.518162 9.402071 15.385517 11 6 0 4.550576 6.321974 1.164412 12 6 0 5.469284 7.922503 2.151122 13 6 0 4.957462 7.164123 4.517498 14 6 0 3.556823 6.923700 5.050486 15 6 0 2.444417 8.031763 4.947112 16 6 0 1.085525 7.559741 4.606111 17 6 0 0.142646 8.435905 4.210146 18 6 0 0.383402 9.855300 4.364363 19 6 0 1.672408 10.260778 4.334584 20 6 0 2.684988 9.396700 4.460640 21 6 0 3.107592 7.546183 6.302399 22 6 0 2.326544 6.878604 7.363773 23 6 0 1.052090 5.472283 8.871546 24 6 0 1.337923 6.723872 9.342339 25 6 0 0.940425 7.282677 10.649269 26 6 0 0.405170 6.470789 11.657142 27 6 0 0.026180 7.010838 12.875458 28 6 0 0.184864 8.382487 13.104888 29 6 0 0.725103 9.203282 12.108951 30 6 0 1.098500 8.652139 10.893254 31 6 0 -0.203917 8.946479 14.366212 32 1 0 4.180512 5.675349 0.382229 33 1 0 5.988274 8.832127 2.413199 34 1 0 0.853040 6.506556 4.693087 35 1 0 -0.451142 10.489152 4.659005 36 1 0 3.749824 8.320518 6.709152 37 1 0 0.491308 4.681258 9.347349 38 1 0 0.290720 5.403958 11.500625 39 1 0 -0.385999 6.375095 13.650618 40 1 0 0.848613 10.265142 12.288917 41 1 0 1.517333 9.281496 10.117317 42 1 0 5.348801 8.135402 4.806361 43 1 0 5.602530 6.381111 4.923979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213349 0.000000 3 F 5.958476 5.297116 0.000000 4 O 2.854486 4.928301 4.231849 0.000000 5 H 3.745429 5.093387 4.337890 0.977968 0.000000 6 N 7.611772 7.000242 4.039233 4.815935 4.106450 7 N 5.596965 5.982791 4.021015 2.743691 1.926066 8 N 5.649265 6.183143 2.983013 2.948931 2.508805 9 N 2.566260 5.587847 5.295731 4.211153 5.163610 10 N 9.354920 11.596940 12.197952 11.763819 12.728025 11 C 6.849216 6.489620 4.479907 4.013763 3.155223 12 C 6.915774 6.786910 3.016643 4.248625 3.757821 13 C 4.688081 6.141513 2.787929 2.416703 2.489168 14 C 3.360200 4.915379 2.988496 1.375834 1.905794 15 C 3.718681 3.691812 2.418244 2.489011 2.934429 16 C 3.604971 2.338448 3.608216 2.806003 3.149473 17 C 4.708156 1.342791 3.996174 4.132248 4.369094 18 C 5.621178 2.404244 3.561938 5.048813 5.322264 19 C 5.823869 3.587633 2.340773 4.871038 5.121867 20 C 5.121044 4.061217 1.350484 3.804427 4.060431 21 C 2.868645 4.867769 3.241538 2.399642 3.204998 22 C 1.742439 5.007769 4.656057 2.913106 3.869366 23 C 1.714441 5.994447 7.045815 4.523164 5.441019 24 C 2.542723 6.111546 6.620057 4.952369 5.915985 25 C 3.989313 7.100311 7.655782 6.409062 7.374346 26 C 4.705651 8.063999 9.002770 7.374505 8.331351 27 C 6.080888 9.114721 10.036214 8.708949 9.670839 28 C 6.766706 9.314203 9.904842 9.180296 10.145369 29 C 6.299595 8.504473 8.704525 8.434062 9.385383 30 C 4.982996 7.369082 7.497552 7.048933 7.999392 31 C 8.197635 10.558879 11.156703 10.608455 11.573059 32 H 7.361601 6.749566 5.444009 4.592624 3.649505 33 H 7.420060 7.277002 2.762822 4.940147 4.602310 34 H 3.020450 2.591776 4.487397 2.427895 2.779622 35 H 6.253006 2.667388 4.491060 6.024623 6.344408 36 H 3.734232 5.612635 3.022109 3.326650 4.056536 37 H 2.446155 6.592997 8.083468 5.293975 6.157561 38 H 4.432919 8.168816 9.356912 7.229674 8.159581 39 H 6.777859 9.927190 11.057051 9.500654 10.452862 40 H 7.123294 8.912190 8.831109 9.050195 9.980692 41 H 4.919694 6.872773 6.560347 6.602164 7.520921 42 H 5.273392 6.506841 2.258036 3.352410 3.524423 43 H 4.701332 6.969023 3.831078 2.598263 2.702351 6 7 8 9 10 6 N 0.000000 7 N 2.252145 0.000000 8 N 2.186639 1.354653 0.000000 9 N 8.179733 6.620314 6.150460 0.000000 10 N 15.675260 14.237337 13.682007 7.618496 0.000000 11 C 1.354841 1.321009 2.090641 7.810208 15.408404 12 C 1.322805 2.200090 1.340442 7.192804 14.600953 13 C 3.609770 2.432702 1.452947 4.913597 12.373548 14 C 4.479993 2.870696 2.438153 3.779290 11.382473 15 C 4.920188 3.733360 3.284947 3.583571 10.936860 16 C 5.540578 4.214457 4.201232 3.986735 11.052673 17 C 6.129880 5.168383 5.137751 4.764196 11.236505 18 C 6.401152 5.841187 5.510294 5.018906 11.067252 19 C 5.659889 5.353000 4.748511 4.983997 11.298632 20 C 4.759302 4.262473 3.534900 4.476847 11.384777 21 C 5.776236 4.330851 3.759645 2.408765 9.954569 22 C 7.082676 5.393587 5.046727 1.301567 8.877421 23 C 9.192627 7.256221 7.183610 2.307086 7.767930 24 C 9.298435 7.566946 7.257420 1.377013 6.865698 25 C 10.624776 8.980283 8.586855 2.459444 5.389930 26 C 11.803985 10.040039 9.744987 3.737098 4.831742 27 C 13.037155 11.342120 10.982300 4.876693 3.509231 28 C 13.209679 11.690780 11.193965 5.074630 2.595200 29 C 12.175796 10.803613 10.209571 4.229462 3.510143 30 C 10.849796 9.430209 8.869490 2.845948 4.832848 31 C 14.567726 13.096829 12.564645 6.476518 1.159869 32 H 2.150805 2.100271 3.131335 8.560864 16.157494 33 H 2.150601 3.228122 2.128878 7.340349 14.523759 34 H 5.852079 4.199403 4.459732 4.091153 11.162090 35 H 7.436236 6.922634 6.593562 5.452432 10.781664 36 H 6.025145 4.877264 4.034259 2.572660 9.729581 37 H 10.053590 8.034619 8.076651 3.349960 7.730755 38 H 11.848589 9.954020 9.787848 4.091090 5.633079 39 H 13.947561 12.179444 11.880914 5.839041 3.491407 40 H 12.490642 11.277837 10.588676 4.862362 3.493121 41 H 10.072632 8.805463 8.150549 2.479603 5.649044 42 H 3.933682 3.307782 2.068829 4.963650 12.163233 43 H 4.155341 2.793127 2.085139 5.138070 12.491310 11 12 13 14 15 11 C 0.000000 12 C 2.092681 0.000000 13 C 3.481085 2.537092 0.000000 14 C 4.056007 3.614059 1.517784 0.000000 15 C 4.654901 4.120596 2.693095 1.573511 0.000000 16 C 5.038248 5.037451 3.893105 2.590238 1.478403 17 C 5.759779 5.733780 4.989424 3.827472 2.450429 18 C 6.331620 5.873698 5.309229 4.374431 2.812946 19 C 5.817905 4.965008 4.518220 3.898670 2.437149 20 C 4.878470 3.906332 3.186184 2.687702 1.468871 21 C 5.475381 4.790856 2.598819 1.468530 1.585052 22 C 6.609708 6.175618 3.886455 2.620480 2.680283 23 C 8.506544 8.407096 6.088677 4.793829 4.887811 24 C 8.795519 8.379645 6.047642 4.835643 4.717300 25 C 10.194050 9.650826 7.331389 6.190378 5.944553 26 C 11.282904 10.868171 8.495799 7.333891 7.184683 27 C 12.573515 12.061089 9.705490 8.585057 8.351576 28 C 12.879446 12.170524 9.899767 8.852771 8.472184 29 C 11.946511 11.104324 8.927553 7.939589 7.457911 30 C 10.582857 9.801070 7.599740 6.570296 6.128047 31 C 14.275180 13.507115 11.261164 10.247807 9.826995 32 H 1.080223 3.136816 4.463244 4.872370 5.422626 33 H 3.150764 1.079560 2.876262 4.063167 4.429471 34 H 5.114430 5.456757 4.160469 2.759019 2.218844 35 H 7.388825 6.923049 6.350499 5.378614 3.808678 36 H 5.948069 4.887801 2.756627 2.177045 2.211843 37 H 9.280628 9.331216 7.031259 5.734889 5.865373 38 H 11.217238 10.980610 8.581418 7.387918 7.381890 39 H 13.426763 12.996816 10.610798 9.476766 9.300904 40 H 12.369629 11.384789 9.321691 8.419888 7.838154 41 H 9.905244 8.995834 6.904762 5.949076 5.399290 42 H 4.146019 2.666483 1.086265 2.176926 2.909639 43 H 3.904414 3.175276 1.092908 2.120218 3.563546 16 17 18 19 20 16 C 0.000000 17 C 1.346653 0.000000 18 C 2.412676 1.447904 0.000000 19 C 2.777366 2.384496 1.351605 0.000000 20 C 2.440054 2.729355 2.348805 1.337101 0.000000 21 C 2.639381 3.736313 4.063153 3.647064 2.644822 22 C 3.099802 4.140043 4.651126 4.587263 3.859724 23 C 4.748951 5.598107 6.322395 6.625595 6.125643 24 C 4.816039 5.540681 5.957952 6.139967 5.726219 25 C 6.051246 6.590045 6.813861 7.019981 6.768436 26 C 7.166990 7.706384 8.039902 8.342049 8.096183 27 C 8.354974 8.782483 8.980941 9.285403 9.141704 28 C 8.585879 8.895003 8.865968 9.091700 9.055511 29 C 7.689197 7.957339 7.779495 7.902941 7.897799 30 C 6.381353 6.754579 6.677228 6.777407 6.667071 31 C 9.942096 10.174796 10.060214 10.289876 10.328061 32 H 5.565164 6.211118 6.909951 6.552698 5.720006 33 H 5.519491 6.128408 6.022334 4.935530 3.927143 34 H 1.082041 2.111938 3.397455 3.859284 3.429723 35 H 3.308412 2.184006 1.088598 2.160294 3.326877 36 H 3.478513 4.389770 4.380227 3.703896 2.710692 37 H 5.578359 6.372581 7.184184 7.593013 7.136354 38 H 7.267286 7.897196 8.411259 8.766408 8.440136 39 H 9.239691 9.677237 9.946776 10.301654 10.149718 40 H 8.148670 8.313305 7.948770 7.996879 8.087545 41 H 5.790017 6.123680 5.891650 5.867116 5.777084 42 H 4.306624 5.248794 5.273386 4.272665 2.967540 43 H 4.679054 5.877250 6.294637 5.553833 4.221434 21 22 23 24 25 21 C 0.000000 22 C 1.477231 0.000000 23 C 3.889301 2.423912 0.000000 24 C 3.612362 2.217213 1.367413 0.000000 25 C 4.864291 3.588744 2.539743 1.475919 0.000000 26 C 6.093672 4.721336 3.029037 2.508465 1.400525 27 C 7.279203 5.973929 4.410323 3.779676 2.421912 28 C 7.450879 6.309426 5.209851 4.270519 2.794731 29 C 6.491401 5.521364 4.950562 3.765258 2.421933 30 C 5.131816 4.136514 3.768413 2.486137 1.399979 31 C 8.829043 7.727451 6.621098 5.705836 4.230062 32 H 6.300761 7.323044 9.049683 9.458503 10.885485 33 H 5.007779 6.460085 8.795721 8.607176 9.783375 34 H 2.958668 3.072816 4.309161 4.679517 6.007171 35 H 4.901673 5.297864 6.721174 6.269905 6.935503 36 H 1.085129 2.129171 4.479526 3.911549 4.949177 37 H 4.931983 3.482958 1.080086 2.211120 2.943481 38 H 6.288518 4.840734 2.737957 2.738066 2.162524 39 H 8.220277 6.865554 5.071755 4.653475 3.404586 40 H 6.952274 6.157106 5.889934 4.632747 3.404698 41 H 4.482615 3.743089 4.034662 2.678474 2.147340 42 H 2.758320 4.153786 6.486884 6.217287 7.368887 43 H 3.079310 4.114873 6.092270 6.150305 7.438211 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408131 1.399729 0.000000 29 C 2.788012 2.425456 1.399091 0.000000 30 C 2.412990 2.787987 2.408064 1.386039 0.000000 31 C 3.720093 2.453977 1.435331 2.454435 3.720802 32 H 11.916778 13.233395 13.607345 12.724079 11.350846 33 H 11.054295 12.178773 12.173494 11.038403 9.790486 34 H 6.978534 8.239489 8.644303 7.892005 6.565504 35 H 8.115075 8.935133 8.727857 7.651060 6.681457 36 H 6.252264 7.321482 7.322446 6.251883 4.964493 37 H 2.923180 4.253332 5.283190 5.303754 4.304230 38 H 1.084308 2.131245 3.384745 3.872159 3.401777 39 H 2.146871 1.083944 2.157157 3.407334 3.871915 40 H 3.872067 3.407481 2.156563 1.084061 2.147579 41 H 3.392351 3.871274 3.392532 2.144843 1.083323 42 H 8.610670 9.731663 9.777160 8.709006 7.441931 43 H 8.506237 9.732330 10.014184 9.131143 7.815119 31 32 33 34 35 31 C 0.000000 32 H 15.015835 0.000000 33 H 13.462200 4.166304 0.000000 34 H 10.031936 5.508763 6.080855 0.000000 35 H 9.832133 7.931943 7.018223 4.190838 0.000000 36 H 8.640281 6.871126 4.871100 3.968165 5.153076 37 H 6.623023 9.745348 9.773882 5.012456 7.523324 38 H 4.583198 11.782312 11.260363 6.919140 8.556712 39 H 2.675302 14.049656 13.150968 9.043775 9.888317 40 H 2.676163 13.188516 11.224947 8.474882 7.743068 41 H 4.596525 10.717684 8.918782 6.128936 5.926762 42 H 11.085183 5.195161 2.573242 4.783079 6.261086 43 H 11.377684 4.811208 3.529914 4.756753 7.320734 36 37 38 39 40 36 H 0.000000 37 H 5.551776 0.000000 38 H 6.590139 2.280160 0.000000 39 H 8.311056 4.707109 2.454287 0.000000 40 H 6.582732 6.321412 4.956184 4.302437 0.000000 41 H 4.186058 4.775747 4.295744 4.955205 2.476003 42 H 2.492311 7.493125 8.823726 10.686791 8.987554 43 H 3.221904 6.969956 8.510137 10.583797 9.587895 41 42 43 41 H 0.000000 42 H 6.648303 0.000000 43 H 7.216081 1.776443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253130 0.0642940 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3279370705 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2938057668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000178 0.000049 -0.000037 Rot= 1.000000 -0.000001 -0.000002 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1773. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2426 2271. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2704 1730. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 5 cycles NFock= 5 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 -0.000000198 -0.000006296 0.000001540 2 9 -0.000001259 -0.000004827 0.000000650 3 9 -0.000003150 0.000002078 0.000002161 4 8 0.000002912 -0.000008607 -0.000003948 5 1 -0.000000380 0.000001639 0.000004595 6 7 0.000002413 0.000011208 -0.000014709 7 7 0.000001914 0.000000842 0.000005011 8 7 -0.000001989 0.000000888 -0.000008746 9 7 -0.000000614 0.000000622 0.000004058 10 7 -0.000002657 -0.000000542 0.000001013 11 6 0.000003888 0.000002377 0.000014536 12 6 0.000000388 -0.000008979 0.000004420 13 6 -0.000002475 0.000001079 -0.000001782 14 6 -0.000000831 0.000014867 0.000000353 15 6 0.000001147 -0.000007268 -0.000009436 16 6 0.000000022 0.000005232 0.000000773 17 6 0.000000613 -0.000001215 -0.000001078 18 6 -0.000004537 -0.000005189 -0.000000511 19 6 0.000002885 0.000007817 -0.000003371 20 6 -0.000002655 -0.000002321 0.000003660 21 6 -0.000000092 -0.000004769 0.000010808 22 6 0.000001588 0.000001453 -0.000002205 23 6 0.000003432 0.000003005 -0.000004727 24 6 0.000002333 0.000000368 0.000001134 25 6 0.000000562 0.000003279 -0.000000158 26 6 0.000002405 -0.000001340 -0.000004908 27 6 -0.000001105 0.000003881 0.000005496 28 6 -0.000000797 -0.000005206 -0.000003959 29 6 -0.000002842 0.000002784 0.000004464 30 6 -0.000000694 -0.000009040 -0.000002750 31 6 -0.000000552 -0.000001525 0.000001182 32 1 0.000001918 0.000002412 0.000000116 33 1 -0.000001312 0.000002397 0.000000353 34 1 0.000000820 -0.000001486 -0.000001148 35 1 -0.000000666 -0.000002078 0.000001103 36 1 -0.000002079 0.000002923 -0.000001444 37 1 0.000002336 -0.000001569 -0.000001296 38 1 0.000000938 -0.000000750 0.000000529 39 1 0.000000751 -0.000001216 -0.000000657 40 1 -0.000002333 -0.000001916 -0.000000443 41 1 -0.000001326 0.000000285 -0.000000850 42 1 -0.000000564 0.000002651 0.000000623 43 1 0.000001843 0.000002054 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014867 RMS 0.000004064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011893 RMS 0.000002101 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= -6.64D-09 DEPred=-5.44D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 7.59D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00158 0.00254 0.00764 0.01085 0.01121 Eigenvalues --- 0.01236 0.01449 0.01507 0.01644 0.01788 Eigenvalues --- 0.01824 0.01872 0.01923 0.02071 0.02093 Eigenvalues --- 0.02100 0.02151 0.02158 0.02185 0.02187 Eigenvalues --- 0.02208 0.02214 0.02217 0.02220 0.02332 Eigenvalues --- 0.02388 0.02413 0.02453 0.02497 0.02526 Eigenvalues --- 0.02654 0.02918 0.03134 0.04094 0.04613 Eigenvalues --- 0.04803 0.05201 0.05766 0.06528 0.06712 Eigenvalues --- 0.07787 0.08161 0.09209 0.09949 0.12066 Eigenvalues --- 0.13007 0.15618 0.15827 0.15872 0.15986 Eigenvalues --- 0.15999 0.16002 0.16008 0.16042 0.16163 Eigenvalues --- 0.16565 0.17115 0.17809 0.20437 0.20810 Eigenvalues --- 0.21985 0.22513 0.22791 0.22906 0.23496 Eigenvalues --- 0.23806 0.23962 0.24255 0.24610 0.24876 Eigenvalues --- 0.25003 0.25011 0.25658 0.25897 0.26817 Eigenvalues --- 0.29198 0.30100 0.30670 0.31249 0.32739 Eigenvalues --- 0.33267 0.33463 0.34552 0.34799 0.34981 Eigenvalues --- 0.35075 0.35211 0.35234 0.35339 0.35406 Eigenvalues --- 0.35410 0.35444 0.35688 0.35709 0.35819 Eigenvalues --- 0.35963 0.36012 0.36534 0.39972 0.40774 Eigenvalues --- 0.41979 0.42540 0.44111 0.45809 0.46591 Eigenvalues --- 0.46849 0.47705 0.47996 0.49114 0.49864 Eigenvalues --- 0.50081 0.51184 0.51931 0.52796 0.53891 Eigenvalues --- 0.55185 0.56565 0.57180 0.58521 0.60619 Eigenvalues --- 0.64270 0.66754 1.28574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.20839972D-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: 1.81121 -0.81121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021457 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 3.29273 0.00000 0.00001 0.00000 0.00001 3.29275 R2 3.23982 -0.00000 -0.00001 -0.00000 -0.00001 3.23981 R3 2.53751 0.00000 -0.00001 0.00000 -0.00000 2.53750 R4 2.55204 -0.00000 0.00001 -0.00000 0.00001 2.55205 R5 1.84809 -0.00000 -0.00002 0.00000 -0.00002 1.84807 R6 2.59995 0.00001 0.00001 0.00001 0.00002 2.59997 R7 2.56028 0.00000 0.00002 0.00000 0.00002 2.56030 R8 2.49974 0.00000 -0.00000 0.00001 0.00000 2.49974 R9 2.55992 -0.00001 -0.00000 -0.00001 -0.00001 2.55991 R10 2.49634 -0.00000 -0.00001 -0.00000 -0.00001 2.49634 R11 2.53307 -0.00000 -0.00000 -0.00000 -0.00001 2.53306 R12 2.74567 0.00000 -0.00001 0.00001 0.00000 2.74567 R13 2.45961 0.00000 0.00001 0.00000 0.00001 2.45961 R14 2.60218 -0.00000 0.00001 -0.00000 0.00000 2.60218 R15 2.19183 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 -0.00000 0.00000 -0.00000 2.04007 R18 2.86820 0.00000 0.00001 0.00000 0.00001 2.86821 R19 2.05274 0.00000 -0.00000 0.00000 -0.00000 2.05274 R20 2.06530 0.00000 -0.00001 0.00000 -0.00001 2.06529 R21 2.97350 -0.00000 -0.00005 0.00000 -0.00005 2.97346 R22 2.77512 0.00000 -0.00000 -0.00000 -0.00001 2.77511 R23 2.79378 -0.00000 -0.00001 -0.00001 -0.00002 2.79376 R24 2.77576 0.00000 -0.00002 0.00000 -0.00002 2.77575 R25 2.99531 0.00000 0.00005 0.00002 0.00007 2.99539 R26 2.54480 -0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73614 0.00000 0.00001 -0.00001 0.00000 2.73615 R29 2.55416 0.00000 0.00001 0.00001 0.00002 2.55418 R30 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.52676 0.00000 0.00000 0.00001 0.00001 2.52677 R32 2.79156 -0.00000 -0.00000 -0.00001 -0.00001 2.79155 R33 2.05060 -0.00000 -0.00001 0.00000 -0.00001 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 0.00000 2.58404 R35 2.04107 -0.00000 -0.00000 0.00000 -0.00000 2.04106 R36 2.78908 0.00000 0.00000 -0.00000 0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 0.00000 2.64661 R38 2.64558 -0.00000 0.00001 -0.00001 -0.00000 2.64558 R39 2.61819 0.00001 0.00000 0.00000 0.00001 2.61820 R40 2.04904 -0.00000 -0.00001 0.00000 -0.00001 2.04904 R41 2.64510 -0.00000 0.00000 -0.00001 -0.00000 2.64510 R42 2.04836 -0.00000 -0.00000 0.00000 -0.00000 2.04835 R43 2.64390 -0.00000 0.00000 -0.00000 0.00000 2.64390 R44 2.71238 0.00000 -0.00001 0.00001 -0.00000 2.71238 R45 2.61923 0.00000 -0.00000 0.00001 0.00000 2.61924 R46 2.04858 -0.00000 -0.00000 -0.00000 -0.00001 2.04857 R47 2.04718 0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.55405 -0.00000 0.00000 -0.00000 -0.00000 1.55405 A2 1.86592 0.00000 -0.00001 0.00001 0.00000 1.86592 A3 1.79414 -0.00001 -0.00001 -0.00002 -0.00003 1.79411 A4 1.79354 -0.00000 -0.00001 -0.00000 -0.00001 1.79353 A5 1.91004 0.00000 0.00001 -0.00000 0.00001 1.91005 A6 2.09547 -0.00000 -0.00002 0.00001 -0.00001 2.09545 A7 2.27741 0.00000 0.00001 -0.00000 0.00001 2.27742 A8 1.94966 -0.00000 -0.00000 0.00000 -0.00000 1.94966 A9 2.00058 0.00001 0.00001 0.00001 0.00002 2.00061 A10 2.15874 -0.00001 0.00000 -0.00001 -0.00001 2.15872 A11 2.12387 -0.00000 -0.00001 0.00000 -0.00001 2.12386 A12 1.92644 0.00000 -0.00000 0.00001 0.00001 1.92645 A13 2.21262 -0.00000 0.00002 -0.00001 0.00001 2.21263 A14 2.14412 -0.00000 -0.00001 -0.00000 -0.00002 2.14410 A15 1.92503 0.00000 -0.00002 0.00003 0.00001 1.92504 A16 1.88949 0.00000 0.00001 -0.00000 0.00001 1.88950 A17 1.90519 -0.00000 0.00001 -0.00001 -0.00001 1.90518 A18 1.96136 -0.00000 0.00000 -0.00001 -0.00000 1.96136 A19 1.87610 -0.00000 -0.00001 -0.00000 -0.00001 1.87609 A20 1.90611 0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97535 -0.00000 -0.00000 0.00000 0.00000 1.97535 A22 2.00623 0.00000 -0.00001 0.00001 0.00000 2.00623 A23 2.00741 -0.00000 0.00000 -0.00003 -0.00003 2.00738 A24 2.11505 -0.00000 -0.00002 0.00001 -0.00001 2.11504 A25 2.11124 0.00000 -0.00000 0.00000 0.00000 2.11124 A26 2.02654 0.00000 0.00004 -0.00000 0.00004 2.02658 A27 2.16560 0.00000 0.00000 0.00003 0.00003 2.16563 A28 1.95071 -0.00000 -0.00000 0.00000 -0.00000 1.95070 A29 2.07599 0.00000 -0.00001 0.00001 0.00000 2.07600 A30 2.09362 -0.00000 -0.00003 -0.00003 -0.00007 2.09355 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09863 A32 2.08256 -0.00000 -0.00001 0.00000 -0.00001 2.08255 A33 2.10188 -0.00000 0.00000 -0.00000 0.00000 2.10189 A34 2.10834 -0.00000 0.00001 -0.00001 -0.00000 2.10834 A35 2.07568 0.00000 0.00001 0.00000 0.00001 2.07569 A36 2.08297 -0.00000 -0.00001 0.00000 -0.00001 2.08296 A37 2.03792 0.00000 0.00000 0.00002 0.00002 2.03794 A38 2.06253 -0.00000 -0.00001 -0.00000 -0.00001 2.06252 A39 2.16808 -0.00000 0.00001 -0.00002 -0.00001 2.16808 A40 2.12501 -0.00000 -0.00002 -0.00002 -0.00004 2.12497 A41 2.06062 -0.00000 -0.00001 0.00000 -0.00001 2.06061 A42 2.11428 -0.00000 -0.00000 -0.00001 -0.00002 2.11427 A43 2.10331 0.00000 0.00001 0.00002 0.00003 2.10334 A44 2.19283 0.00000 0.00000 0.00000 0.00000 2.19283 A45 2.02749 -0.00000 0.00001 0.00000 0.00002 2.02750 A46 2.13125 0.00000 0.00001 0.00001 0.00002 2.13127 A47 1.92786 -0.00000 -0.00000 -0.00002 -0.00002 1.92784 A48 1.94559 -0.00000 -0.00000 0.00000 -0.00000 1.94559 A49 1.99224 0.00000 -0.00000 0.00000 -0.00000 1.99224 A50 2.19550 0.00000 0.00000 0.00000 0.00001 2.19551 A51 2.09534 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A52 1.93185 0.00000 0.00000 0.00001 0.00001 1.93185 A53 2.10253 -0.00000 0.00000 -0.00001 -0.00001 2.10252 A54 2.24875 -0.00000 -0.00000 0.00000 0.00000 2.24875 A55 1.99693 -0.00000 0.00000 -0.00000 -0.00000 1.99693 A56 2.07800 -0.00000 0.00000 -0.00000 -0.00000 2.07800 A57 2.20821 0.00000 -0.00000 0.00001 0.00000 2.20822 A58 2.11845 0.00000 -0.00000 0.00000 0.00000 2.11845 A59 2.08780 -0.00000 0.00000 -0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 0.00000 -0.00000 0.00000 -0.00000 2.10760 A62 2.10229 0.00000 0.00001 0.00000 0.00001 2.10230 A63 2.07324 -0.00000 -0.00001 -0.00000 -0.00001 2.07323 A64 2.08874 0.00000 -0.00001 0.00000 -0.00000 2.08873 A65 2.09930 -0.00000 -0.00000 -0.00000 -0.00001 2.09930 A66 2.09513 0.00000 0.00001 -0.00000 0.00001 2.09514 A67 2.09670 -0.00000 0.00001 -0.00000 0.00001 2.09670 A68 2.09253 0.00000 -0.00001 0.00000 -0.00000 2.09253 A69 2.09395 0.00000 -0.00000 0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 -0.00001 -0.00000 -0.00001 2.08874 A71 2.09494 0.00000 0.00001 0.00000 0.00001 2.09494 A72 2.09950 0.00000 0.00000 -0.00000 0.00000 2.09950 A73 2.10762 0.00000 0.00000 0.00000 0.00001 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 0.00000 2.07958 A75 2.09598 -0.00000 -0.00001 -0.00000 -0.00001 2.09598 A76 3.14143 0.00000 0.00002 -0.00001 0.00001 3.14144 A77 3.14156 -0.00000 0.00012 -0.00015 -0.00003 3.14153 D1 0.00709 0.00000 -0.00003 0.00010 0.00007 0.00716 D2 3.13311 0.00000 -0.00001 0.00005 0.00004 3.13314 D3 -0.00814 -0.00000 0.00003 -0.00011 -0.00007 -0.00822 D4 3.12269 -0.00000 0.00002 -0.00003 -0.00002 3.12268 D5 -0.84988 -0.00000 0.00004 -0.00004 -0.00001 -0.84989 D6 1.68302 -0.00000 0.00000 -0.00001 -0.00001 1.68301 D7 2.90556 0.00000 0.00004 -0.00001 0.00003 2.90559 D8 -0.00804 0.00000 -0.00000 0.00004 0.00004 -0.00800 D9 3.13432 0.00000 -0.00000 0.00001 0.00001 3.13432 D10 0.00714 -0.00000 -0.00000 -0.00007 -0.00007 0.00706 D11 -3.13172 -0.00000 -0.00002 0.00000 -0.00002 -3.13174 D12 -0.00070 -0.00000 -0.00001 -0.00004 -0.00005 -0.00075 D13 3.11871 0.00000 0.00000 -0.00001 -0.00001 3.11871 D14 0.00553 -0.00000 0.00000 0.00000 0.00001 0.00553 D15 -3.13681 0.00000 0.00001 0.00003 0.00004 -3.13677 D16 -0.00431 0.00000 0.00001 0.00007 0.00008 -0.00422 D17 3.13468 0.00000 0.00003 0.00001 0.00003 3.13471 D18 -3.12066 0.00000 -0.00000 0.00004 0.00003 -3.12062 D19 0.01833 -0.00000 0.00002 -0.00003 -0.00002 0.01831 D20 -0.84114 0.00000 -0.00005 -0.00000 -0.00005 -0.84119 D21 -2.99364 -0.00000 -0.00005 -0.00001 -0.00006 -2.99370 D22 1.21642 0.00000 -0.00006 0.00001 -0.00005 1.21636 D23 2.27295 0.00000 -0.00003 0.00004 0.00001 2.27296 D24 0.12044 0.00000 -0.00003 0.00003 -0.00000 0.12044 D25 -1.95268 0.00000 -0.00005 0.00005 -0.00000 -1.95268 D26 -0.00391 -0.00000 0.00001 -0.00006 -0.00005 -0.00396 D27 -3.13091 -0.00000 -0.00000 -0.00002 -0.00002 -3.13093 D28 -0.00264 -0.00000 0.00001 -0.00002 -0.00001 -0.00265 D29 -3.13511 0.00000 -0.00001 0.00001 0.00001 -3.13511 D30 1.17437 -0.00000 -0.00001 0.00002 0.00001 1.17438 D31 -1.31621 -0.00000 0.00003 -0.00001 0.00001 -1.31619 D32 -2.62170 -0.00000 -0.00001 -0.00003 -0.00004 -2.62174 D33 -2.99872 0.00000 -0.00000 0.00003 0.00003 -2.99870 D34 0.79389 0.00000 0.00003 -0.00000 0.00003 0.79392 D35 -0.51160 -0.00000 -0.00000 -0.00002 -0.00002 -0.51163 D36 -0.90101 0.00000 -0.00000 0.00002 0.00002 -0.90099 D37 2.89160 0.00000 0.00003 -0.00001 0.00002 2.89162 D38 1.58611 -0.00000 0.00000 -0.00003 -0.00003 1.58608 D39 -0.03358 -0.00000 0.00005 -0.00005 0.00000 -0.03357 D40 -2.58388 -0.00000 -0.00003 -0.00010 -0.00013 -2.58401 D41 2.44637 -0.00000 0.00002 -0.00002 -0.00000 2.44637 D42 -0.10393 -0.00000 -0.00006 -0.00007 -0.00013 -0.10406 D43 0.07994 -0.00000 -0.00001 -0.00001 -0.00002 0.07992 D44 2.67468 -0.00000 0.00001 0.00000 0.00002 2.67470 D45 -2.39605 0.00000 -0.00001 0.00003 0.00002 -2.39603 D46 0.19869 0.00000 0.00001 0.00005 0.00006 0.19875 D47 -2.88738 -0.00000 -0.00010 -0.00003 -0.00013 -2.88751 D48 0.27092 -0.00000 -0.00010 -0.00003 -0.00013 0.27079 D49 -0.26609 0.00000 -0.00003 0.00003 -0.00000 -0.26609 D50 2.89221 0.00000 -0.00003 0.00002 -0.00001 2.89220 D51 2.29332 -0.00000 -0.00011 -0.00002 -0.00013 2.29319 D52 -0.83157 -0.00000 -0.00011 -0.00003 -0.00014 -0.83171 D53 0.04282 -0.00000 0.00013 -0.00004 0.00009 0.04291 D54 3.07858 0.00000 0.00010 0.00003 0.00013 3.07872 D55 -2.52956 -0.00000 0.00004 -0.00009 -0.00005 -2.52961 D56 0.50620 -0.00000 0.00002 -0.00002 -0.00000 0.50619 D57 1.20081 -0.00000 0.00012 -0.00006 0.00006 1.20087 D58 -2.04661 0.00000 0.00009 0.00001 0.00010 -2.04651 D59 -0.22925 0.00000 0.00007 -0.00001 0.00006 -0.22919 D60 -2.56905 0.00000 0.00007 0.00000 0.00007 -2.56898 D61 2.28205 -0.00000 -0.00000 -0.00005 -0.00005 2.28200 D62 -0.05774 -0.00000 -0.00001 -0.00004 -0.00005 -0.05779 D63 3.13065 0.00000 -0.00001 0.00002 0.00001 3.13066 D64 -0.20537 0.00000 0.00002 -0.00000 0.00001 -0.20536 D65 -0.02783 0.00000 -0.00000 0.00002 0.00002 -0.02782 D66 2.91933 0.00000 0.00002 0.00000 0.00002 2.91934 D67 -2.84250 -0.00000 0.00004 -0.00004 0.00000 -2.84250 D68 0.47432 0.00000 0.00001 -0.00002 -0.00000 0.47431 D69 0.48987 0.00000 0.00002 -0.00002 0.00000 0.48987 D70 -2.47650 0.00000 -0.00001 0.00000 -0.00001 -2.47650 D71 -0.25567 -0.00000 -0.00004 0.00002 -0.00002 -0.25569 D72 2.69898 -0.00000 -0.00001 0.00000 -0.00001 2.69898 D73 2.78055 0.00000 -0.00001 0.00007 0.00006 2.78062 D74 -0.25192 0.00000 0.00002 -0.00001 0.00002 -0.25190 D75 -0.06287 -0.00000 -0.00016 -0.00000 -0.00017 -0.06304 D76 3.06230 -0.00000 -0.00015 -0.00005 -0.00020 3.06210 D77 1.27135 -0.00000 -0.00020 -0.00000 -0.00020 1.27115 D78 -1.88666 -0.00000 -0.00018 -0.00005 -0.00023 -1.88690 D79 -2.67911 -0.00000 -0.00019 -0.00002 -0.00021 -2.67932 D80 0.44606 -0.00000 -0.00018 -0.00007 -0.00025 0.44582 D81 0.00793 0.00000 -0.00003 0.00010 0.00006 0.00799 D82 3.13960 0.00000 -0.00001 0.00006 0.00004 3.13964 D83 -3.12176 0.00000 -0.00002 0.00002 -0.00000 -3.12176 D84 0.00991 -0.00000 0.00001 -0.00003 -0.00002 0.00989 D85 -2.95317 -0.00000 -0.00005 -0.00005 -0.00010 -2.95327 D86 0.18883 -0.00000 -0.00005 -0.00005 -0.00010 0.18873 D87 0.19876 -0.00000 -0.00007 -0.00000 -0.00008 0.19868 D88 -2.94243 -0.00000 -0.00007 -0.00000 -0.00008 -2.94251 D89 -3.13234 -0.00000 -0.00001 -0.00000 -0.00001 -3.13235 D90 0.02162 -0.00000 -0.00002 -0.00000 -0.00002 0.02160 D91 0.00884 -0.00000 -0.00000 -0.00000 -0.00001 0.00884 D92 -3.12038 -0.00000 -0.00001 -0.00001 -0.00002 -3.12039 D93 3.13433 0.00000 0.00001 -0.00000 0.00001 3.13433 D94 -0.00620 0.00000 0.00001 0.00000 0.00002 -0.00618 D95 -0.00687 0.00000 0.00001 0.00000 0.00001 -0.00686 D96 3.13579 0.00000 0.00001 0.00000 0.00001 3.13581 D97 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D98 -3.14014 0.00000 -0.00000 0.00000 -0.00000 -3.14014 D99 3.12463 0.00000 0.00001 0.00000 0.00001 3.12464 D100 -0.01071 0.00000 0.00000 0.00000 0.00001 -0.01071 D101 -0.00134 0.00000 0.00000 0.00000 0.00001 -0.00133 D102 -3.13960 0.00000 -0.00000 0.00001 0.00000 -3.13959 D103 3.13402 0.00000 0.00001 0.00000 0.00001 3.13403 D104 -0.00424 0.00000 0.00000 0.00001 0.00001 -0.00423 D105 0.00328 -0.00000 -0.00000 -0.00001 -0.00001 0.00328 D106 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14154 -0.00000 0.00000 -0.00001 -0.00001 3.14153 D108 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 -0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 -0.00001 0.00000 -0.00001 3.14139 D111 -3.13898 -0.00000 -0.00000 -0.00000 -0.00000 -3.13898 D112 0.00153 -0.00000 -0.00001 -0.00000 -0.00001 0.00152 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000990 0.000006 NO RMS Displacement 0.000215 0.000004 NO Predicted change in Energy=-3.237071D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708327 5.250676 7.303269 2 9 0 -1.091584 8.017757 3.885542 3 9 0 3.926442 9.708334 4.030311 4 8 0 3.114386 5.636631 4.849294 5 1 0 3.289016 5.419077 3.911970 6 7 0 5.231117 7.470053 0.931192 7 7 0 4.367623 6.040512 2.442165 8 7 0 4.965536 7.083237 3.066903 9 7 0 2.060590 7.508350 8.471404 10 7 0 -0.517797 9.401945 15.385712 11 6 0 4.550856 6.321831 1.164535 12 6 0 5.469376 7.922496 2.151170 13 6 0 4.957435 7.164257 4.517567 14 6 0 3.556773 6.923782 5.050490 15 6 0 2.444321 8.031749 4.946953 16 6 0 1.085468 7.559671 4.605907 17 6 0 0.142547 8.435796 4.209958 18 6 0 0.383234 9.855198 4.364225 19 6 0 1.672222 10.260768 4.334475 20 6 0 2.684827 9.396709 4.460537 21 6 0 3.107441 7.546284 6.302353 22 6 0 2.326388 6.878702 7.363713 23 6 0 1.051843 5.472410 8.871435 24 6 0 1.337822 6.723936 9.342307 25 6 0 0.940416 7.282698 10.649284 26 6 0 0.405012 6.470816 11.657086 27 6 0 0.026122 7.010827 12.875453 28 6 0 0.185057 8.382426 13.105000 29 6 0 0.725437 9.203219 12.109136 30 6 0 1.098732 8.652109 10.893390 31 6 0 -0.203613 8.946376 14.366377 32 1 0 4.180881 5.675123 0.382382 33 1 0 5.988279 8.832172 2.413233 34 1 0 0.853046 6.506468 4.692831 35 1 0 -0.451352 10.488990 4.658874 36 1 0 3.749569 8.320704 6.709099 37 1 0 0.491001 4.681408 9.347202 38 1 0 0.290356 5.404024 11.500478 39 1 0 -0.386173 6.375088 13.650552 40 1 0 0.849137 10.265039 12.289189 41 1 0 1.517667 9.281464 10.117508 42 1 0 5.348698 8.135574 4.806400 43 1 0 5.602518 6.381310 4.924139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213166 0.000000 3 F 5.958440 5.297131 0.000000 4 O 2.854462 4.928363 4.231895 0.000000 5 H 3.745376 5.093476 4.337977 0.977958 0.000000 6 N 7.611771 7.000337 4.039384 4.815965 4.106495 7 N 5.596966 5.982957 4.021164 2.743719 1.926111 8 N 5.649291 6.183220 2.983120 2.948957 2.508842 9 N 2.566266 5.588007 5.295720 4.211116 5.163578 10 N 9.354922 11.597376 12.197962 11.763777 12.727994 11 C 6.849189 6.489775 4.480063 4.013776 3.155250 12 C 6.915796 6.786996 3.016791 4.248651 3.757858 13 C 4.688137 6.141542 2.787955 2.416715 2.489181 14 C 3.360216 4.915395 2.988503 1.375843 1.905796 15 C 3.718640 3.691803 2.418233 2.488999 2.934409 16 C 3.604882 2.338445 3.608212 2.806035 3.149495 17 C 4.707997 1.342789 3.996185 4.132300 4.369172 18 C 5.620986 2.404250 3.561936 5.048841 5.322338 19 C 5.823750 3.587655 2.340771 4.871090 5.121963 20 C 5.120963 4.061207 1.350487 3.804450 4.060484 21 C 2.868652 4.867758 3.241512 2.399625 3.204982 22 C 1.742447 5.007759 4.656024 2.913071 3.869326 23 C 1.714434 5.994347 7.045768 4.523126 5.440963 24 C 2.542724 6.111650 6.620036 4.952330 5.915942 25 C 3.989313 7.100531 7.655774 6.409022 7.374308 26 C 4.705645 8.064100 9.002760 7.374456 8.331293 27 C 6.080886 9.114915 10.036213 8.708904 9.670790 28 C 6.766705 9.314569 9.904846 9.180253 10.145334 29 C 6.299605 8.504962 8.704538 8.434034 9.385371 30 C 4.983004 7.369519 7.497560 7.048905 7.999379 31 C 8.197635 10.559296 11.156711 10.608412 11.573026 32 H 7.361546 6.749738 5.444164 4.592625 3.649517 33 H 7.420078 7.277048 2.762928 4.940156 4.602332 34 H 3.020415 2.591774 4.487387 2.427912 2.779589 35 H 6.252758 2.667383 4.491058 6.024628 6.344465 36 H 3.734271 5.612576 3.022037 3.326647 4.056536 37 H 2.446142 6.592839 8.083413 5.293937 6.157498 38 H 4.432914 8.168758 9.356901 7.229626 8.159513 39 H 6.777849 9.927305 11.057044 9.500598 10.452796 40 H 7.123303 8.912797 8.831126 9.050168 9.980689 41 H 4.919710 6.873321 6.560364 6.602151 7.520932 42 H 5.273452 6.506850 2.258030 3.352418 3.524437 43 H 4.701416 6.969049 3.831090 2.598259 2.702345 6 7 8 9 10 6 N 0.000000 7 N 2.252165 0.000000 8 N 2.186646 1.354648 0.000000 9 N 8.179763 6.620323 6.150453 0.000000 10 N 15.675312 14.237345 13.681975 7.618493 0.000000 11 C 1.354850 1.321004 2.090622 7.810223 15.408447 12 C 1.322807 2.200091 1.340439 7.192823 14.600963 13 C 3.609778 2.432689 1.452947 4.913547 12.373439 14 C 4.480006 2.870715 2.438167 3.779278 11.382453 15 C 4.920170 3.733373 3.284934 3.583707 10.937060 16 C 5.540575 4.214518 4.201244 3.986924 11.052992 17 C 6.129969 5.168534 5.137822 4.764344 11.236859 18 C 6.401297 5.841361 5.510382 5.018978 11.067542 19 C 5.660050 5.353184 4.748617 4.984057 11.298832 20 C 4.759399 4.262591 3.534969 4.476899 11.384914 21 C 5.776261 4.330873 3.759664 2.408759 9.954559 22 C 7.082689 5.393592 5.046733 1.301571 8.877422 23 C 9.192626 7.256215 7.183617 2.307085 7.767935 24 C 9.298457 7.566949 7.257417 1.377014 6.865698 25 C 10.624808 8.980289 8.586844 2.459445 5.389930 26 C 11.804006 10.040031 9.744982 3.737108 4.831744 27 C 13.037187 11.342118 10.982291 4.876703 3.509230 28 C 13.209723 11.690786 11.193939 5.074627 2.595201 29 C 12.175855 10.803636 10.209542 4.229456 3.510139 30 C 10.849851 9.430233 8.869467 2.845939 4.832844 31 C 14.567774 13.096835 12.564614 6.476514 1.159870 32 H 2.150805 2.100259 3.131313 8.560879 16.157559 33 H 2.150606 3.228115 2.128864 7.340347 14.523736 34 H 5.852003 4.199389 4.459696 4.091399 11.162468 35 H 7.436401 6.922808 6.593649 5.452473 10.781983 36 H 6.025181 4.877293 4.034290 2.572604 9.729497 37 H 10.053580 8.034606 8.076658 3.349959 7.730767 38 H 11.848604 9.954008 9.787863 4.091112 5.633074 39 H 13.947581 12.179428 11.880905 5.839049 3.491414 40 H 12.490709 11.277866 10.588634 4.862348 3.493121 41 H 10.072702 8.805504 8.150524 2.479588 5.649036 42 H 3.933699 3.307779 2.068835 4.963600 12.163113 43 H 4.155350 2.793082 2.085132 5.137953 12.491077 11 12 13 14 15 11 C 0.000000 12 C 2.092667 0.000000 13 C 3.481064 2.537094 0.000000 14 C 4.056006 3.614074 1.517790 0.000000 15 C 4.654889 4.120594 2.693075 1.573487 0.000000 16 C 5.038274 5.037462 3.893107 2.590243 1.478395 17 C 5.759917 5.733863 4.989447 3.827482 2.450424 18 C 6.331806 5.873822 5.309236 4.374415 2.812937 19 C 5.818099 4.965149 4.518243 3.898677 2.437169 20 C 4.878583 3.906430 3.186195 2.687694 1.468862 21 C 5.475391 4.790886 2.598823 1.468526 1.585091 22 C 6.609702 6.175636 3.886450 2.620473 2.680328 23 C 8.506522 8.407109 6.088691 4.793827 4.887819 24 C 8.795523 8.379662 6.047610 4.835636 4.717399 25 C 10.194067 9.650843 7.331332 6.190367 5.944695 26 C 11.282900 10.868191 8.495772 7.333886 7.184788 27 C 12.573525 12.061111 9.705444 8.585052 8.351711 28 C 12.879478 12.170537 9.899674 8.852754 8.472366 29 C 11.946569 11.104336 8.927435 7.939570 7.458134 30 C 10.582909 9.801085 7.599632 6.570279 6.128260 31 C 14.275218 13.507125 11.261058 10.247788 9.827190 32 H 1.080221 3.136800 4.463217 4.872360 5.422605 33 H 3.150753 1.079559 2.876248 4.063163 4.429453 34 H 5.114369 5.456710 4.160458 2.759024 2.218832 35 H 7.389026 6.923185 6.350495 5.378581 3.808667 36 H 5.948087 4.887844 2.756651 2.177050 2.211860 37 H 9.280595 9.331224 7.031283 5.734887 5.865359 38 H 11.217217 10.980643 8.581439 7.387929 7.381951 39 H 13.426753 12.996834 10.610766 9.476759 9.301014 40 H 12.369702 11.384794 9.321538 8.419861 7.838407 41 H 9.905321 8.995851 6.904629 5.949058 5.399548 42 H 4.146010 2.666498 1.086264 2.176928 2.909629 43 H 3.904376 3.175270 1.092904 2.120215 3.563521 16 17 18 19 20 16 C 0.000000 17 C 1.346652 0.000000 18 C 2.412672 1.447906 0.000000 19 C 2.777387 2.384520 1.351615 0.000000 20 C 2.440038 2.729346 2.348790 1.337108 0.000000 21 C 2.639409 3.736301 4.063093 3.647029 2.644799 22 C 3.099854 4.140033 4.651054 4.587220 3.859698 23 C 4.748949 5.598022 6.322247 6.625500 6.125584 24 C 4.816183 5.540772 5.957964 6.139983 5.726238 25 C 6.051460 6.590232 6.813969 7.020061 6.768501 26 C 7.167130 7.706474 8.039921 8.342073 8.096216 27 C 8.355168 8.782648 8.981034 9.285476 9.141769 28 C 8.586166 8.895304 8.866199 9.091862 9.055626 29 C 7.689558 7.957745 7.779834 7.903174 7.897955 30 C 6.381695 6.754949 6.677526 6.777613 6.667212 31 C 9.942407 10.175135 10.060487 10.290066 10.328192 32 H 5.565184 6.211264 6.910154 6.552904 5.720117 33 H 5.519478 6.128451 6.022414 4.935626 3.927207 34 H 1.082041 2.111938 3.397455 3.859305 3.429704 35 H 3.308403 2.183998 1.088597 2.160298 3.326865 36 H 3.478508 4.389711 4.380105 3.703790 2.710626 37 H 5.578321 6.372451 7.183994 7.592890 7.136275 38 H 7.267333 7.897163 8.411164 8.766363 8.440129 39 H 9.239836 9.677338 9.946810 10.301689 10.149758 40 H 8.149091 8.313806 7.949219 7.997185 8.087740 41 H 5.790432 6.124154 5.892060 5.867401 5.777271 42 H 4.306622 5.248799 5.273373 4.272662 2.967540 43 H 4.679054 5.877266 6.294627 5.553839 4.221431 21 22 23 24 25 21 C 0.000000 22 C 1.477225 0.000000 23 C 3.889295 2.423912 0.000000 24 C 3.612357 2.217216 1.367414 0.000000 25 C 4.864287 3.588748 2.539745 1.475919 0.000000 26 C 6.093678 4.721346 3.029035 2.508467 1.400526 27 C 7.279209 5.973940 4.410327 3.779681 2.421915 28 C 7.450871 6.309427 5.209854 4.270518 2.794729 29 C 6.491387 5.521364 4.950573 3.765262 2.421938 30 C 5.131801 4.136512 3.768419 2.486137 1.399978 31 C 8.829033 7.727451 6.621102 5.705834 4.230060 32 H 6.300760 7.323027 9.049641 9.458501 10.885504 33 H 5.007793 6.460089 8.795725 8.607176 9.783371 34 H 2.958728 3.072930 4.309237 4.679735 6.007454 35 H 4.901587 5.297752 6.720963 6.269874 6.935585 36 H 1.085126 2.129163 4.479531 3.911518 4.949127 37 H 4.931974 3.482955 1.080084 2.211119 2.943484 38 H 6.288541 4.840757 2.737957 2.738075 2.162527 39 H 8.220284 6.865563 5.071752 4.653475 3.404585 40 H 6.952249 6.157099 5.889942 4.632746 3.404699 41 H 4.482593 3.743085 4.034672 2.678476 2.147341 42 H 2.758328 4.153786 6.486903 6.217258 7.368830 43 H 3.079293 4.114844 6.092281 6.150221 7.438077 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408130 1.399727 0.000000 29 C 2.788018 2.425462 1.399092 0.000000 30 C 2.412989 2.787988 2.408060 1.386041 0.000000 31 C 3.720091 2.453973 1.435331 2.454433 3.720798 32 H 11.916764 13.233403 13.607392 12.724163 11.350920 33 H 11.054306 12.178779 12.173477 11.038375 9.790462 34 H 6.978742 8.239750 8.644652 7.892421 6.565901 35 H 8.115051 8.935198 8.728097 7.651434 6.681772 36 H 6.252257 7.321459 7.322371 6.251768 4.964379 37 H 2.923173 4.253335 5.283198 5.303773 4.304242 38 H 1.084305 2.131241 3.384739 3.872162 3.401777 39 H 2.146869 1.083942 2.157159 3.407340 3.871913 40 H 3.872070 3.407485 2.156567 1.084058 2.147579 41 H 3.392351 3.871274 3.392526 2.144839 1.083322 42 H 8.610653 9.731623 9.777060 8.708867 7.441805 43 H 8.506153 9.732208 10.013982 9.130896 7.814894 31 32 33 34 35 31 C 0.000000 32 H 15.015892 0.000000 33 H 13.462178 4.166294 0.000000 34 H 10.032306 5.508684 6.080797 0.000000 35 H 9.832429 7.932168 7.018318 4.190834 0.000000 36 H 8.640198 6.871134 4.871128 3.968203 5.152924 37 H 6.623032 9.745290 9.773885 5.012493 7.523062 38 H 4.583190 11.782264 11.260398 6.919253 8.556551 39 H 2.675305 14.049636 13.150979 9.043986 9.888312 40 H 2.676167 13.188628 11.224901 8.475348 7.743587 41 H 4.596519 10.717793 8.918749 6.129391 5.927212 42 H 11.085068 5.195147 2.573240 4.783072 6.261063 43 H 11.377459 4.811165 3.529899 4.756748 7.320706 36 37 38 39 40 36 H 0.000000 37 H 5.551786 0.000000 38 H 6.590181 2.280139 0.000000 39 H 8.311050 4.707102 2.454276 0.000000 40 H 6.582579 6.321430 4.956184 4.302443 0.000000 41 H 4.185893 4.775765 4.295747 4.955202 2.475995 42 H 2.492338 7.493155 8.823767 10.686771 8.987369 43 H 3.221917 6.969989 8.510134 10.583701 9.587593 41 42 43 41 H 0.000000 42 H 6.648137 0.000000 43 H 7.215815 1.776437 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253028 0.0642928 0.0619198 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3196345278 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2855034113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000077 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000002 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3335 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2161. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2834 1369. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 5 cycles NFock= 5 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 -0.000002829 -0.000000779 -0.000003296 2 9 -0.000001805 -0.000004280 0.000000170 3 9 -0.000003557 0.000000234 0.000001294 4 8 0.000002455 -0.000001828 0.000000401 5 1 0.000001142 -0.000000170 -0.000002054 6 7 0.000004943 -0.000001520 -0.000004023 7 7 -0.000000973 0.000005621 0.000002546 8 7 0.000003773 -0.000001993 0.000000330 9 7 -0.000003107 -0.000001262 0.000000945 10 7 -0.000000315 -0.000002591 -0.000002105 11 6 0.000000520 0.000003430 0.000001445 12 6 -0.000006680 0.000000836 0.000004771 13 6 -0.000002253 -0.000000313 -0.000000442 14 6 0.000004073 0.000009009 -0.000003265 15 6 -0.000001360 -0.000004450 0.000000484 16 6 -0.000000926 -0.000000471 -0.000000191 17 6 0.000003102 0.000001875 -0.000000325 18 6 -0.000001631 -0.000005944 -0.000001364 19 6 -0.000002538 0.000001269 -0.000000727 20 6 0.000002582 0.000004077 -0.000000430 21 6 -0.000003264 -0.000002718 0.000005879 22 6 0.000004459 -0.000001924 0.000002369 23 6 0.000007269 0.000001403 -0.000000307 24 6 -0.000000061 0.000002674 -0.000000832 25 6 0.000000044 0.000001960 0.000000129 26 6 0.000001791 0.000001715 -0.000002399 27 6 0.000000961 0.000003554 0.000000118 28 6 -0.000000099 -0.000003326 -0.000001690 29 6 -0.000002943 -0.000003065 0.000003074 30 6 -0.000001102 -0.000006171 -0.000001985 31 6 -0.000004156 0.000001153 0.000004142 32 1 0.000002185 0.000001243 -0.000001516 33 1 -0.000001141 0.000004156 -0.000000639 34 1 0.000000172 -0.000001775 -0.000000499 35 1 -0.000001161 -0.000000805 0.000000549 36 1 -0.000000429 0.000003431 -0.000000727 37 1 0.000002062 -0.000002405 -0.000000095 38 1 0.000001307 -0.000002537 -0.000000344 39 1 0.000000221 -0.000001450 0.000000828 40 1 -0.000002338 -0.000000425 0.000000266 41 1 -0.000000838 -0.000000031 -0.000001440 42 1 -0.000000848 0.000003801 0.000000259 43 1 0.000003293 0.000000796 0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009009 RMS 0.000002634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004732 RMS 0.000001341 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= -2.91D-09 DEPred=-3.24D-09 R= 9.00D-01 Trust test= 9.00D-01 RLast= 7.43D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00164 0.00213 0.00710 0.01085 0.01114 Eigenvalues --- 0.01259 0.01461 0.01511 0.01623 0.01788 Eigenvalues --- 0.01826 0.01875 0.01914 0.02079 0.02087 Eigenvalues --- 0.02100 0.02151 0.02158 0.02182 0.02187 Eigenvalues --- 0.02191 0.02215 0.02217 0.02217 0.02358 Eigenvalues --- 0.02390 0.02408 0.02474 0.02515 0.02607 Eigenvalues --- 0.02855 0.03063 0.03418 0.04491 0.04649 Eigenvalues --- 0.04971 0.05244 0.05758 0.06541 0.06592 Eigenvalues --- 0.07837 0.08032 0.09195 0.09998 0.12133 Eigenvalues --- 0.12945 0.15540 0.15867 0.15890 0.15987 Eigenvalues --- 0.16000 0.16001 0.16008 0.16055 0.16262 Eigenvalues --- 0.16522 0.17168 0.17745 0.20442 0.20734 Eigenvalues --- 0.21996 0.22571 0.22862 0.22916 0.23524 Eigenvalues --- 0.23822 0.23935 0.24323 0.24583 0.24859 Eigenvalues --- 0.25004 0.25014 0.25657 0.25898 0.26987 Eigenvalues --- 0.28794 0.30215 0.30464 0.31292 0.32143 Eigenvalues --- 0.32952 0.33414 0.34570 0.34696 0.34988 Eigenvalues --- 0.35099 0.35146 0.35260 0.35341 0.35404 Eigenvalues --- 0.35422 0.35449 0.35593 0.35717 0.35800 Eigenvalues --- 0.35959 0.35969 0.37266 0.40025 0.41035 Eigenvalues --- 0.41995 0.42543 0.43794 0.45819 0.46637 Eigenvalues --- 0.46936 0.47850 0.48118 0.49077 0.49810 Eigenvalues --- 0.50058 0.51210 0.52236 0.52364 0.53727 Eigenvalues --- 0.54621 0.56413 0.56677 0.57925 0.60102 Eigenvalues --- 0.64280 0.68081 1.28890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.54350449D-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: 1.28175 -0.28175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 0.00000 3.29275 R2 3.23981 0.00000 -0.00000 0.00000 -0.00000 3.23981 R3 2.53750 0.00000 -0.00000 0.00000 0.00000 2.53750 R4 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R5 1.84807 0.00000 -0.00000 0.00000 -0.00000 1.84807 R6 2.59997 0.00000 0.00000 0.00000 0.00001 2.59998 R7 2.56030 -0.00000 0.00000 -0.00000 0.00000 2.56030 R8 2.49974 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 -0.00000 0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 0.00000 2.45961 R14 2.60218 -0.00000 0.00000 -0.00001 -0.00001 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 -0.00000 0.00000 0.00000 2.04007 R18 2.86821 -0.00000 0.00000 -0.00001 -0.00000 2.86820 R19 2.05274 0.00000 -0.00000 0.00000 0.00000 2.05274 R20 2.06529 0.00000 -0.00000 0.00000 0.00000 2.06529 R21 2.97346 -0.00000 -0.00001 -0.00001 -0.00002 2.97344 R22 2.77511 0.00000 -0.00000 0.00000 0.00000 2.77511 R23 2.79376 -0.00000 -0.00000 -0.00000 -0.00001 2.79375 R24 2.77575 0.00000 -0.00000 0.00000 -0.00000 2.77575 R25 2.99539 0.00000 0.00002 0.00001 0.00003 2.99542 R26 2.54480 -0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 -0.00000 0.00000 0.00000 2.04476 R28 2.73615 -0.00000 0.00000 -0.00001 -0.00000 2.73614 R29 2.55418 -0.00000 0.00000 0.00000 0.00001 2.55419 R30 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00001 2.52677 R32 2.79155 -0.00000 -0.00000 -0.00001 -0.00001 2.79154 R33 2.05059 0.00000 -0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04106 0.00000 -0.00000 0.00000 0.00000 2.04106 R36 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64558 -0.00000 -0.00000 -0.00001 -0.00001 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 -0.00000 0.00000 0.00000 2.04904 R41 2.64510 -0.00000 -0.00000 -0.00000 -0.00001 2.64510 R42 2.04835 0.00000 -0.00000 0.00000 0.00000 2.04835 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64390 R44 2.71238 0.00000 -0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 -0.00000 0.00000 -0.00000 2.04857 R47 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.55405 -0.00000 -0.00000 -0.00001 -0.00001 1.55404 A2 1.86592 0.00000 0.00000 0.00001 0.00001 1.86593 A3 1.79411 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0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 -0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 0.00000 -0.00000 0.00000 0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 0.00000 2.10230 A63 2.07323 -0.00000 -0.00000 -0.00000 -0.00000 2.07322 A64 2.08873 0.00000 -0.00000 0.00000 0.00000 2.08874 A65 2.09930 0.00000 -0.00000 0.00000 -0.00000 2.09930 A66 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A67 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A68 2.09253 0.00000 -0.00000 0.00000 0.00000 2.09253 A69 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A70 2.08874 0.00000 -0.00000 0.00000 0.00000 2.08874 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 0.00000 -0.00000 0.00000 -0.00000 2.09597 A76 3.14144 0.00000 0.00000 0.00001 0.00001 3.14145 A77 3.14153 0.00000 -0.00001 0.00005 0.00004 3.14156 D1 0.00716 -0.00000 0.00002 -0.00007 -0.00005 0.00711 D2 3.13314 -0.00000 0.00001 -0.00003 -0.00002 3.13312 D3 -0.00822 0.00000 -0.00002 0.00007 0.00005 -0.00817 D4 3.12268 0.00000 -0.00000 0.00003 0.00002 3.12270 D5 -0.84989 -0.00000 -0.00000 -0.00000 -0.00001 -0.84989 D6 1.68301 -0.00000 -0.00000 -0.00002 -0.00002 1.68299 D7 2.90559 -0.00000 0.00001 -0.00001 -0.00000 2.90559 D8 -0.00800 -0.00000 0.00001 -0.00004 -0.00003 -0.00803 D9 3.13432 -0.00000 0.00000 -0.00003 -0.00003 3.13430 D10 0.00706 0.00000 -0.00002 0.00009 0.00007 0.00714 D11 -3.13174 0.00000 -0.00001 0.00001 0.00001 -3.13173 D12 -0.00075 0.00000 -0.00001 0.00008 0.00007 -0.00068 D13 3.11871 0.00000 -0.00000 0.00004 0.00004 3.11875 D14 0.00553 -0.00000 0.00000 -0.00002 -0.00002 0.00551 D15 -3.13677 -0.00000 0.00001 -0.00004 -0.00003 -3.13680 D16 -0.00422 -0.00000 0.00002 -0.00012 -0.00009 -0.00432 D17 3.13471 -0.00000 0.00001 -0.00004 -0.00003 3.13468 D18 -3.12062 -0.00000 0.00001 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0.00003 3.07875 D55 -2.52961 -0.00000 -0.00001 -0.00002 -0.00003 -2.52964 D56 0.50619 -0.00000 -0.00000 -0.00001 -0.00001 0.50618 D57 1.20087 -0.00000 0.00002 -0.00002 -0.00000 1.20086 D58 -2.04651 -0.00000 0.00003 -0.00001 0.00001 -2.04650 D59 -0.22919 -0.00000 0.00002 -0.00001 0.00001 -0.22918 D60 -2.56898 0.00000 0.00002 0.00000 0.00002 -2.56896 D61 2.28200 -0.00000 -0.00001 -0.00001 -0.00002 2.28198 D62 -0.05779 -0.00000 -0.00001 0.00000 -0.00001 -0.05780 D63 3.13066 0.00000 0.00000 0.00001 0.00001 3.13068 D64 -0.20536 0.00000 0.00000 -0.00000 0.00000 -0.20536 D65 -0.02782 0.00000 0.00000 0.00002 0.00002 -0.02780 D66 2.91934 0.00000 0.00001 0.00000 0.00001 2.91935 D67 -2.84250 -0.00000 0.00000 -0.00002 -0.00001 -2.84251 D68 0.47431 0.00000 -0.00000 -0.00001 -0.00001 0.47430 D69 0.48987 0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47650 0.00000 -0.00000 0.00000 0.00000 -2.47650 D71 -0.25569 0.00000 -0.00001 0.00000 -0.00000 -0.25569 D72 2.69898 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00001 0.02159 D91 0.00884 0.00000 -0.00000 -0.00000 -0.00000 0.00883 D92 -3.12039 0.00000 -0.00000 0.00000 -0.00000 -3.12040 D93 3.13433 0.00000 0.00000 0.00000 0.00001 3.13434 D94 -0.00618 0.00000 0.00000 0.00000 0.00001 -0.00618 D95 -0.00686 0.00000 0.00000 0.00000 0.00000 -0.00686 D96 3.13581 -0.00000 0.00000 -0.00000 0.00000 3.13581 D97 -0.00479 -0.00000 0.00000 0.00000 0.00000 -0.00479 D98 -3.14014 0.00000 -0.00000 0.00000 0.00000 -3.14014 D99 3.12464 -0.00000 0.00000 -0.00000 0.00000 3.12465 D100 -0.01071 -0.00000 0.00000 -0.00000 0.00000 -0.01071 D101 -0.00133 -0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13403 -0.00000 0.00000 -0.00000 0.00000 3.13403 D104 -0.00423 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00328 0.00000 -0.00000 0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 -0.00000 0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 -3.13898 -0.00000 -0.00000 -0.00000 -0.00000 -3.13898 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000403 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-1.457472D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708162 5.250725 7.303203 2 9 0 -1.091587 8.017690 3.885398 3 9 0 3.926411 9.708373 4.030379 4 8 0 3.114406 5.636641 4.849303 5 1 0 3.289058 5.419077 3.911986 6 7 0 5.231224 7.470004 0.931227 7 7 0 4.367664 6.040516 2.442220 8 7 0 4.965554 7.083259 3.066946 9 7 0 2.060538 7.508356 8.471397 10 7 0 -0.517584 9.401919 15.385808 11 6 0 4.550965 6.321782 1.164589 12 6 0 5.469370 7.922518 2.151203 13 6 0 4.957421 7.164311 4.517606 14 6 0 3.556754 6.923811 5.050497 15 6 0 2.444282 8.031739 4.946900 16 6 0 1.085453 7.559640 4.605806 17 6 0 0.142529 8.435753 4.209841 18 6 0 0.383187 9.855155 4.364134 19 6 0 1.672167 10.260768 4.334433 20 6 0 2.684776 9.396714 4.460525 21 6 0 3.107370 7.546304 6.302347 22 6 0 2.326310 6.878718 7.363692 23 6 0 1.051759 5.472435 8.871405 24 6 0 1.337766 6.723947 9.342295 25 6 0 0.940401 7.282698 10.649291 26 6 0 0.404953 6.470828 11.657076 27 6 0 0.026111 7.010832 12.875464 28 6 0 0.185139 8.382412 13.105048 29 6 0 0.725562 9.203193 12.109199 30 6 0 1.098807 8.652090 10.893432 31 6 0 -0.203477 8.946355 14.366447 32 1 0 4.181049 5.675034 0.382440 33 1 0 5.988227 8.832223 2.413258 34 1 0 0.853048 6.506430 4.692702 35 1 0 -0.451420 10.488926 4.658768 36 1 0 3.749448 8.320764 6.709096 37 1 0 0.490916 4.681430 9.347167 38 1 0 0.290221 5.404048 11.500443 39 1 0 -0.386218 6.375100 13.650550 40 1 0 0.849335 10.265000 12.289278 41 1 0 1.517775 9.281439 10.117561 42 1 0 5.348647 8.135647 4.806429 43 1 0 5.602519 6.381390 4.924210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213069 0.000000 3 F 5.958409 5.297143 0.000000 4 O 2.854484 4.928375 4.231901 0.000000 5 H 3.745388 5.093481 4.338006 0.977957 0.000000 6 N 7.611783 7.000359 4.039502 4.815958 4.106487 7 N 5.596952 5.982926 4.021209 2.743687 1.926081 8 N 5.649306 6.183201 2.983160 2.948940 2.508831 9 N 2.566271 5.588086 5.295677 4.211118 5.163582 10 N 9.354938 11.597629 12.197901 11.763784 12.728006 11 C 6.849180 6.489784 4.480157 4.013755 3.155230 12 C 6.915799 6.786946 3.016836 4.248627 3.757836 13 C 4.688182 6.141534 2.787942 2.416713 2.489187 14 C 3.360237 4.915394 2.988490 1.375848 1.905805 15 C 3.718612 3.691796 2.418226 2.488993 2.934400 16 C 3.604830 2.338440 3.608214 2.806040 3.149488 17 C 4.707919 1.342789 3.996189 4.132311 4.369176 18 C 5.620895 2.404251 3.561934 5.048842 5.322341 19 C 5.823696 3.587669 2.340770 4.871109 5.121990 20 C 5.120920 4.061206 1.350487 3.804455 4.060498 21 C 2.868655 4.867760 3.241483 2.399625 3.204985 22 C 1.742449 5.007775 4.655991 2.913075 3.869329 23 C 1.714432 5.994375 7.045732 4.523139 5.440973 24 C 2.542730 6.111731 6.619995 4.952339 5.915952 25 C 3.989320 7.100664 7.655727 6.409030 7.374317 26 C 4.705658 8.064205 9.002715 7.374468 8.331306 27 C 6.080902 9.115059 10.036164 8.708917 9.670804 28 C 6.766717 9.314773 9.904792 9.180261 10.145346 29 C 6.299611 8.505195 8.704480 8.434036 9.385379 30 C 4.983005 7.369724 7.497505 7.048905 7.999385 31 C 8.197650 10.559524 11.156655 10.608421 11.573040 32 H 7.361533 6.749773 5.444273 4.592610 3.649501 33 H 7.420085 7.276980 2.762934 4.940133 4.602311 34 H 3.020386 2.591767 4.487390 2.427920 2.779568 35 H 6.252646 2.667381 4.491052 6.024624 6.344465 36 H 3.734295 5.612553 3.021970 3.326654 4.056547 37 H 2.446134 6.592865 8.083379 5.293951 6.157509 38 H 4.432933 8.168809 9.356867 7.229647 8.159530 39 H 6.777865 9.927429 11.056997 9.500612 10.452811 40 H 7.123306 8.913068 8.831062 9.050165 9.980694 41 H 4.919707 6.873550 6.560304 6.602146 7.520934 42 H 5.273499 6.506829 2.257980 3.352417 3.524442 43 H 4.701492 6.969050 3.831068 2.598262 2.702358 6 7 8 9 10 6 N 0.000000 7 N 2.252170 0.000000 8 N 2.186652 1.354646 0.000000 9 N 8.179785 6.620298 6.150440 0.000000 10 N 15.675331 14.237315 13.681935 7.618489 0.000000 11 C 1.354852 1.321004 2.090619 7.810225 15.408455 12 C 1.322809 2.200086 1.340437 7.192810 14.600925 13 C 3.609783 2.432685 1.452946 4.913528 12.373374 14 C 4.480018 2.870695 2.438159 3.779274 11.382438 15 C 4.920185 3.733335 3.284913 3.583750 10.937131 16 C 5.540576 4.214469 4.201215 3.987005 11.053151 17 C 6.129991 5.168501 5.137803 4.764418 11.237058 18 C 6.401348 5.841342 5.510371 5.019022 11.067706 19 C 5.660129 5.353195 4.748630 4.984083 11.298917 20 C 4.759470 4.262596 3.534980 4.476903 11.384944 21 C 5.776288 4.330856 3.759665 2.408749 9.954540 22 C 7.082708 5.393569 5.046729 1.301572 8.877422 23 C 9.192640 7.256194 7.183613 2.307080 7.767955 24 C 9.298477 7.566928 7.257408 1.377011 6.865705 25 C 10.624830 8.980265 8.586827 2.459441 5.389936 26 C 11.804028 10.040011 9.744973 3.737108 4.831750 27 C 13.037209 11.342097 10.982275 4.876703 3.509235 28 C 13.209745 11.690760 11.193912 5.074625 2.595204 29 C 12.175877 10.803606 10.209505 4.229449 3.510138 30 C 10.849872 9.430202 8.869433 2.845928 4.832847 31 C 14.567797 13.096809 12.564583 6.476513 1.159870 32 H 2.150802 2.100261 3.131312 8.560891 16.157595 33 H 2.150607 3.228110 2.128860 7.340328 14.523677 34 H 5.851973 4.199317 4.459654 4.091506 11.162662 35 H 7.436458 6.922789 6.593639 5.452511 10.782178 36 H 6.025216 4.877289 4.034302 2.572572 9.729429 37 H 10.053592 8.034587 8.076655 3.349955 7.730800 38 H 11.848629 9.953996 9.787869 4.091120 5.633079 39 H 13.947603 12.179408 11.880894 5.839050 3.491420 40 H 12.490728 11.277830 10.588586 4.862337 3.493118 41 H 10.072723 8.805470 8.150482 2.479571 5.649037 42 H 3.933708 3.307776 2.068837 4.963581 12.163033 43 H 4.155340 2.793086 2.085132 5.137919 12.490968 11 12 13 14 15 11 C 0.000000 12 C 2.092661 0.000000 13 C 3.481061 2.537091 0.000000 14 C 4.056004 3.614059 1.517788 0.000000 15 C 4.654884 4.120559 2.693063 1.573477 0.000000 16 C 5.038257 5.037408 3.893096 2.590242 1.478391 17 C 5.759925 5.733815 4.989435 3.827479 2.450418 18 C 6.331839 5.873789 5.309219 4.374402 2.812930 19 C 5.818161 4.965144 4.518240 3.898679 2.437180 20 C 4.878633 3.906428 3.186188 2.687686 1.468861 21 C 5.475397 4.790885 2.598828 1.468527 1.585108 22 C 6.609701 6.175628 3.886452 2.620477 2.680347 23 C 8.506518 8.407099 6.088695 4.793833 4.887832 24 C 8.795525 8.379650 6.047598 4.835637 4.717435 25 C 10.194071 9.650825 7.331304 6.190363 5.944744 26 C 11.282903 10.868180 8.495758 7.333889 7.184829 27 C 12.573531 12.061095 9.705419 8.585052 8.351762 28 C 12.879487 12.170510 9.899626 8.852745 8.472430 29 C 11.946577 11.104302 8.927370 7.939553 7.458205 30 C 10.582916 9.801054 7.599575 6.570262 6.128326 31 C 14.275228 13.507095 11.261004 10.247778 9.827259 32 H 1.080221 3.136794 4.463216 4.872365 5.422611 33 H 3.150748 1.079560 2.876243 4.063143 4.429409 34 H 5.114319 5.456642 4.160449 2.759030 2.218831 35 H 7.389062 6.923156 6.350477 5.378565 3.808659 36 H 5.948101 4.887854 2.756666 2.177053 2.211860 37 H 9.280589 9.331214 7.031289 5.734894 5.865370 38 H 11.217221 10.980645 8.581451 7.387945 7.381983 39 H 13.426758 12.996822 10.610749 9.476762 9.301059 40 H 12.369710 11.384749 9.321455 8.419835 7.838483 41 H 9.905328 8.995812 6.904556 5.949032 5.399620 42 H 4.146010 2.666500 1.086264 2.176924 2.909615 43 H 3.904364 3.175275 1.092906 2.120218 3.563513 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447903 0.000000 19 C 2.777404 2.384533 1.351619 0.000000 20 C 2.440037 2.729342 2.348781 1.337112 0.000000 21 C 2.639426 3.736305 4.063082 3.647027 2.644789 22 C 3.099889 4.140052 4.651049 4.587219 3.859686 23 C 4.748989 5.598048 6.322240 6.625494 6.125567 24 C 4.816261 5.540845 5.958001 6.140001 5.726237 25 C 6.051565 6.590345 6.814045 7.020101 6.768510 26 C 7.167217 7.706563 8.039972 8.342097 8.096218 27 C 8.355276 8.782766 8.981114 9.285515 9.141779 28 C 8.586304 8.895469 8.866328 9.091928 9.055648 29 C 7.689713 7.957936 7.779994 7.903260 7.897986 30 C 6.381838 6.755121 6.677665 6.777688 6.667237 31 C 9.942556 10.175317 10.060634 10.290143 10.328219 32 H 5.565184 6.211297 6.910213 6.552991 5.720184 33 H 5.519414 6.128384 6.022357 4.935588 3.927180 34 H 1.082042 2.111937 3.397453 3.859322 3.429704 35 H 3.308399 2.183994 1.088598 2.160295 3.326854 36 H 3.478506 4.389688 4.380059 3.703747 2.710584 37 H 5.578357 6.372474 7.183986 7.592883 7.136259 38 H 7.267392 7.897211 8.411178 8.766369 8.440126 39 H 9.239931 9.677440 9.946873 10.301719 10.149764 40 H 8.149262 8.314026 7.949414 7.997289 8.087777 41 H 5.790590 6.124348 5.892229 5.867495 5.777304 42 H 4.306606 5.248775 5.273341 4.272637 2.967515 43 H 4.679052 5.877262 6.294613 5.553834 4.221421 21 22 23 24 25 21 C 0.000000 22 C 1.477220 0.000000 23 C 3.889284 2.423904 0.000000 24 C 3.612347 2.217215 1.367414 0.000000 25 C 4.864274 3.588747 2.539751 1.475920 0.000000 26 C 6.093671 4.721349 3.029045 2.508470 1.400525 27 C 7.279200 5.973943 4.410341 3.779685 2.421917 28 C 7.450856 6.309427 5.209868 4.270522 2.794733 29 C 6.491365 5.521360 4.950583 3.765263 2.421939 30 C 5.131778 4.136505 3.768423 2.486134 1.399975 31 C 8.829018 7.727452 6.621120 5.705841 4.230066 32 H 6.300772 7.323031 9.049642 9.458514 10.885523 33 H 5.007788 6.460079 8.795713 8.607159 9.783344 34 H 2.958760 3.072993 4.309315 4.679849 6.007593 35 H 4.901568 5.297736 6.720941 6.269903 6.935664 36 H 1.085126 2.129159 4.479519 3.911492 4.949087 37 H 4.931963 3.482947 1.080085 2.211121 2.943494 38 H 6.288545 4.840767 2.737966 2.738081 2.162527 39 H 8.220277 6.865568 5.071766 4.653480 3.404587 40 H 6.952221 6.157090 5.889950 4.632745 3.404699 41 H 4.482563 3.743073 4.034673 2.678470 2.147338 42 H 2.758336 4.153792 6.486908 6.217246 7.368798 43 H 3.079294 4.114845 6.092287 6.150198 7.438027 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399725 0.000000 29 C 2.788014 2.425457 1.399091 0.000000 30 C 2.412983 2.787984 2.408061 1.386043 0.000000 31 C 3.720095 2.453974 1.435333 2.454435 3.720802 32 H 11.916778 13.233424 13.607422 12.724196 11.350948 33 H 11.054290 12.178754 12.173436 11.038321 9.790415 34 H 6.978866 8.239893 8.644824 7.892605 6.566073 35 H 8.115098 8.935282 8.728245 7.651622 6.681932 36 H 6.252233 7.321424 7.322315 6.251694 4.964307 37 H 2.923186 4.253356 5.283222 5.303793 4.304254 38 H 1.084305 2.131242 3.384738 3.872159 3.401772 39 H 2.146870 1.083942 2.157157 3.407335 3.871909 40 H 3.872066 3.407480 2.156565 1.084058 2.147581 41 H 3.392346 3.871271 3.392528 2.144841 1.083323 42 H 8.610638 9.731594 9.777002 8.708789 7.441737 43 H 8.506126 9.732161 10.013900 9.130791 7.814800 31 32 33 34 35 31 C 0.000000 32 H 15.015927 0.000000 33 H 13.462131 4.166288 0.000000 34 H 10.032489 5.508644 6.080727 0.000000 35 H 9.832601 7.932232 7.018265 4.190831 0.000000 36 H 8.640139 6.871153 4.871134 3.968222 5.152870 37 H 6.623060 9.745289 9.773874 5.012565 7.523038 38 H 4.583192 11.782274 11.260400 6.919347 8.556550 39 H 2.675305 14.049653 13.150960 9.044118 9.888375 40 H 2.676167 13.188665 11.224832 8.475543 7.743823 41 H 4.596523 10.717825 8.918690 6.129571 5.927409 42 H 11.085002 5.195150 2.573238 4.783063 6.261031 43 H 11.377367 4.811152 3.529906 4.756753 7.320689 36 37 38 39 40 36 H 0.000000 37 H 5.551775 0.000000 38 H 6.590182 2.280143 0.000000 39 H 8.311024 4.707120 2.454276 0.000000 40 H 6.582488 6.321450 4.956181 4.302438 0.000000 41 H 4.185797 4.775775 4.295744 4.955200 2.475996 42 H 2.492357 7.493161 8.823782 10.686752 8.987268 43 H 3.221934 6.970000 8.510144 10.583667 9.587461 41 42 43 41 H 0.000000 42 H 6.648048 0.000000 43 H 7.215699 1.776441 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252985 0.0642923 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3179746082 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2838435393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000103 0.000047 -0.000031 Rot= 1.000000 -0.000001 -0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3454 1172. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2874 557. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002803 0.000000075 -0.000000675 2 9 -0.000001485 -0.000003333 -0.000000556 3 9 -0.000003080 0.000000942 0.000000780 4 8 0.000001068 0.000000379 0.000004416 5 1 0.000001855 0.000000750 -0.000003146 6 7 -0.000003812 0.000001092 0.000001013 7 7 0.000005120 0.000000956 -0.000000290 8 7 -0.000004331 0.000003300 0.000000414 9 7 -0.000000287 -0.000001868 0.000000189 10 7 -0.000001601 -0.000002556 -0.000002411 11 6 0.000000901 0.000002376 -0.000001863 12 6 0.000006116 -0.000001261 0.000003248 13 6 -0.000001977 0.000000823 0.000001014 14 6 0.000003705 0.000004002 -0.000002929 15 6 -0.000001659 -0.000002300 0.000003228 16 6 -0.000000067 -0.000002042 -0.000000304 17 6 0.000002005 0.000001432 0.000000357 18 6 -0.000000994 -0.000003935 -0.000000607 19 6 -0.000003271 -0.000002225 0.000000037 20 6 0.000001994 0.000004799 -0.000001944 21 6 -0.000003845 -0.000000982 0.000001008 22 6 0.000000776 -0.000000138 0.000000386 23 6 0.000001529 0.000000944 0.000000023 24 6 0.000000904 0.000000659 -0.000000217 25 6 0.000000255 -0.000000111 0.000000332 26 6 0.000000855 0.000000915 -0.000000249 27 6 0.000001013 0.000000419 -0.000001650 28 6 -0.000001249 -0.000001665 -0.000000665 29 6 -0.000002250 -0.000003113 0.000000717 30 6 -0.000000957 -0.000002172 -0.000000788 31 6 -0.000001420 0.000000652 0.000003555 32 1 0.000001716 0.000001067 -0.000000845 33 1 -0.000000829 0.000003741 -0.000000708 34 1 0.000000272 -0.000001263 -0.000000069 35 1 -0.000001718 -0.000000966 -0.000000153 36 1 -0.000000010 0.000002286 -0.000000405 37 1 0.000001628 -0.000001885 0.000000131 38 1 0.000001304 -0.000002189 -0.000000352 39 1 0.000000187 -0.000001605 0.000000672 40 1 -0.000002243 -0.000000112 0.000000129 41 1 -0.000001015 -0.000000213 -0.000000716 42 1 -0.000000515 0.000002795 -0.000000065 43 1 0.000002608 0.000001530 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006116 RMS 0.000001960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003180 RMS 0.000000829 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= -9.86D-10 DEPred=-1.46D-09 R= 6.76D-01 Trust test= 6.76D-01 RLast= 3.70D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00168 0.00204 0.00681 0.01081 0.01093 Eigenvalues --- 0.01275 0.01458 0.01507 0.01631 0.01788 Eigenvalues --- 0.01830 0.01876 0.01907 0.02074 0.02094 Eigenvalues --- 0.02100 0.02151 0.02158 0.02186 0.02188 Eigenvalues --- 0.02212 0.02217 0.02217 0.02257 0.02363 Eigenvalues --- 0.02387 0.02420 0.02473 0.02520 0.02611 Eigenvalues --- 0.02809 0.03187 0.03824 0.04342 0.04981 Eigenvalues --- 0.05214 0.05765 0.06050 0.06541 0.06644 Eigenvalues --- 0.07873 0.08124 0.09236 0.10076 0.12166 Eigenvalues --- 0.12938 0.15447 0.15865 0.15921 0.15995 Eigenvalues --- 0.16000 0.16004 0.16012 0.16061 0.16126 Eigenvalues --- 0.16496 0.17377 0.17674 0.20438 0.20727 Eigenvalues --- 0.22001 0.22713 0.22818 0.22921 0.23636 Eigenvalues --- 0.23811 0.24002 0.24337 0.24529 0.24876 Eigenvalues --- 0.24995 0.25013 0.25647 0.25908 0.26810 Eigenvalues --- 0.28870 0.30052 0.30415 0.31161 0.32277 Eigenvalues --- 0.33160 0.33791 0.34505 0.34677 0.35000 Eigenvalues --- 0.35103 0.35111 0.35258 0.35341 0.35401 Eigenvalues --- 0.35426 0.35438 0.35582 0.35737 0.35836 Eigenvalues --- 0.35963 0.35976 0.37824 0.40085 0.41144 Eigenvalues --- 0.41992 0.42555 0.43807 0.45836 0.46574 Eigenvalues --- 0.46739 0.47826 0.48143 0.48955 0.49753 Eigenvalues --- 0.50074 0.50802 0.51267 0.52423 0.53458 Eigenvalues --- 0.54675 0.56276 0.56832 0.57818 0.60300 Eigenvalues --- 0.64281 0.70595 1.28796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.40770560D-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: 0.74439 0.25561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53750 0.00000 -0.00000 0.00000 0.00000 2.53751 R4 2.55205 -0.00000 0.00000 -0.00000 -0.00000 2.55205 R5 1.84807 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 -0.00000 0.00000 0.00000 2.59998 R7 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56030 R8 2.49975 0.00000 -0.00000 0.00000 0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 0.00000 2.74567 R13 2.45961 -0.00000 -0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 -0.00000 0.00000 0.00000 2.04007 R18 2.86820 -0.00000 0.00000 -0.00001 -0.00001 2.86820 R19 2.05274 0.00000 -0.00000 0.00000 0.00000 2.05274 R20 2.06529 0.00000 -0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00000 0.00000 2.97344 R22 2.77511 0.00000 -0.00000 0.00000 0.00000 2.77512 R23 2.79375 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77575 0.00000 0.00000 0.00001 0.00001 2.77575 R25 2.99542 -0.00000 -0.00001 -0.00000 -0.00001 2.99541 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 -0.00000 0.00000 0.00000 2.04476 R28 2.73614 -0.00000 0.00000 -0.00000 -0.00000 2.73614 R29 2.55419 -0.00000 -0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 -0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 -0.00000 0.00000 0.00000 2.58404 R35 2.04106 0.00000 -0.00000 0.00000 0.00000 2.04107 R36 2.78908 -0.00000 -0.00000 0.00000 0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 -0.00000 0.00000 0.00000 2.61821 R40 2.04904 0.00000 -0.00000 0.00000 0.00000 2.04904 R41 2.64510 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04835 0.00000 -0.00000 0.00000 0.00000 2.04835 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64390 R44 2.71239 0.00000 -0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 -0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86593 -0.00000 -0.00000 -0.00000 -0.00001 1.86592 A3 1.79410 0.00000 0.00000 -0.00000 0.00000 1.79410 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 0.00000 1.91005 A6 2.09545 0.00000 0.00000 0.00001 0.00001 2.09546 A7 2.27742 -0.00000 -0.00000 -0.00001 -0.00001 2.27741 A8 1.94966 0.00000 -0.00000 0.00000 0.00000 1.94966 A9 2.00061 -0.00000 -0.00000 0.00000 -0.00000 2.00061 A10 2.15872 0.00000 0.00000 -0.00001 -0.00000 2.15871 A11 2.12386 0.00000 -0.00000 0.00000 0.00000 2.12386 A12 1.92646 -0.00000 -0.00000 0.00000 -0.00000 1.92646 A13 2.21262 -0.00000 0.00000 -0.00001 -0.00001 2.21262 A14 2.14410 0.00000 0.00000 0.00000 0.00001 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88950 -0.00000 -0.00000 -0.00000 -0.00001 1.88949 A17 1.90518 -0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 0.00000 -0.00000 0.00001 0.00001 1.87610 A20 1.90611 0.00000 -0.00000 0.00000 0.00000 1.90611 A21 1.97534 -0.00000 0.00000 -0.00000 -0.00000 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2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 0.00000 -0.00000 0.00000 0.00000 2.10760 A62 2.10230 -0.00000 -0.00000 -0.00000 -0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 0.00000 2.07323 A64 2.08874 0.00000 -0.00000 0.00000 0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A68 2.09253 0.00000 -0.00000 0.00000 0.00000 2.09253 A69 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A70 2.08874 0.00000 -0.00000 0.00000 0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 -0.00000 0.00000 -0.00000 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09597 0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 A77 3.14156 -0.00000 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-3.12067 D19 0.01831 -0.00000 -0.00000 -0.00003 -0.00003 0.01828 D20 -0.84117 -0.00000 -0.00000 0.00002 0.00001 -0.84115 D21 -2.99368 -0.00000 -0.00001 0.00003 0.00002 -2.99366 D22 1.21638 0.00000 -0.00000 0.00003 0.00002 1.21640 D23 2.27294 0.00000 0.00001 0.00004 0.00005 2.27299 D24 0.12043 0.00000 0.00000 0.00005 0.00006 0.12048 D25 -1.95270 0.00000 0.00000 0.00005 0.00006 -1.95264 D26 -0.00392 -0.00000 -0.00001 0.00000 -0.00001 -0.00393 D27 -3.13092 -0.00000 -0.00000 -0.00001 -0.00001 -3.13093 D28 -0.00265 0.00000 -0.00000 0.00001 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 0.00000 0.00001 -3.13511 D30 1.17437 0.00000 0.00000 0.00000 0.00000 1.17437 D31 -1.31619 0.00000 -0.00000 -0.00000 -0.00000 -1.31619 D32 -2.62176 0.00000 0.00000 -0.00001 -0.00000 -2.62176 D33 -2.99871 0.00000 0.00000 -0.00001 -0.00000 -2.99871 D34 0.79392 -0.00000 -0.00000 -0.00001 -0.00001 0.79391 D35 -0.51165 -0.00000 0.00001 -0.00001 -0.00001 -0.51166 D36 -0.90100 0.00000 0.00000 -0.00000 0.00000 -0.90100 D37 2.89163 0.00000 -0.00000 -0.00000 -0.00001 2.89162 D38 1.58606 -0.00000 0.00000 -0.00001 -0.00000 1.58606 D39 -0.03358 -0.00000 0.00000 -0.00001 -0.00001 -0.03359 D40 -2.58405 -0.00000 0.00001 -0.00000 0.00001 -2.58405 D41 2.44635 -0.00000 0.00000 -0.00001 -0.00001 2.44635 D42 -0.10412 0.00000 0.00002 -0.00000 0.00001 -0.10411 D43 0.07991 0.00000 0.00000 -0.00000 -0.00000 0.07991 D44 2.67473 0.00000 -0.00001 0.00001 0.00000 2.67473 D45 -2.39603 0.00000 -0.00000 0.00001 0.00001 -2.39602 D46 0.19879 0.00000 -0.00001 0.00002 0.00001 0.19880 D47 -2.88753 0.00000 0.00001 0.00002 0.00002 -2.88751 D48 0.27075 0.00000 0.00001 0.00001 0.00002 0.27078 D49 -0.26609 -0.00000 -0.00000 0.00001 0.00000 -0.26608 D50 2.89220 -0.00000 -0.00000 0.00000 0.00000 2.89220 D51 2.29315 -0.00000 0.00001 0.00001 0.00002 2.29318 D52 -0.83174 -0.00000 0.00001 0.00001 0.00002 -0.83172 D53 0.04292 -0.00000 -0.00000 -0.00002 -0.00002 0.04290 D54 3.07875 -0.00000 -0.00001 -0.00002 -0.00003 3.07872 D55 -2.52964 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0.00000 0.00883 D92 -3.12040 -0.00000 0.00000 -0.00000 0.00000 -3.12040 D93 3.13434 -0.00000 -0.00000 0.00000 -0.00000 3.13434 D94 -0.00618 -0.00000 -0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00686 0.00000 -0.00000 0.00000 -0.00000 -0.00686 D96 3.13581 -0.00000 -0.00000 -0.00000 -0.00000 3.13581 D97 -0.00479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00479 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 -0.00000 -0.00000 -0.00000 3.12464 D100 -0.01071 0.00000 -0.00000 0.00000 -0.00000 -0.01071 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D103 3.13403 0.00000 -0.00000 0.00000 -0.00000 3.13403 D104 -0.00422 0.00000 -0.00000 0.00000 0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.349139D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708223 5.250685 7.303228 2 9 0 -1.091585 8.017685 3.885444 3 9 0 3.926416 9.708368 4.030406 4 8 0 3.114406 5.636631 4.849290 5 1 0 3.289022 5.419092 3.911958 6 7 0 5.231213 7.470040 0.931214 7 7 0 4.367624 6.040545 2.442182 8 7 0 4.965538 7.083262 3.066926 9 7 0 2.060565 7.508330 8.471405 10 7 0 -0.517657 9.401975 15.385758 11 6 0 4.550916 6.321839 1.164555 12 6 0 5.469399 7.922511 2.151200 13 6 0 4.957420 7.164294 4.517588 14 6 0 3.556760 6.923798 5.050492 15 6 0 2.444290 8.031731 4.946932 16 6 0 1.085457 7.559634 4.605844 17 6 0 0.142534 8.435749 4.209881 18 6 0 0.383193 9.855149 4.364173 19 6 0 1.672173 10.260759 4.334466 20 6 0 2.684785 9.396710 4.460558 21 6 0 3.107394 7.546277 6.302358 22 6 0 2.326348 6.878685 7.363708 23 6 0 1.051804 5.472406 8.871424 24 6 0 1.337793 6.723926 9.342305 25 6 0 0.940409 7.282691 10.649289 26 6 0 0.404953 6.470834 11.657079 27 6 0 0.026092 7.010854 12.875454 28 6 0 0.185108 8.382436 13.105023 29 6 0 0.725540 9.203203 12.109169 30 6 0 1.098804 8.652085 10.893413 31 6 0 -0.203527 8.946395 14.366411 32 1 0 4.180974 5.675123 0.382391 33 1 0 5.988283 8.832198 2.413265 34 1 0 0.853047 6.506425 4.692739 35 1 0 -0.451408 10.488926 4.658816 36 1 0 3.749483 8.320733 6.709102 37 1 0 0.490963 4.681399 9.347186 38 1 0 0.290229 5.404049 11.500459 39 1 0 -0.386245 6.375130 13.650545 40 1 0 0.849305 10.265013 12.289236 41 1 0 1.517780 9.281425 10.117539 42 1 0 5.348652 8.135627 4.806415 43 1 0 5.602525 6.381366 4.924172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213105 0.000000 3 F 5.958413 5.297146 0.000000 4 O 2.854491 4.928365 4.231899 0.000000 5 H 3.745397 5.093438 4.337993 0.977959 0.000000 6 N 7.611804 7.000369 4.039504 4.815971 4.106498 7 N 5.596969 5.982896 4.021199 2.743696 1.926091 8 N 5.649310 6.183192 2.983161 2.948941 2.508834 9 N 2.566271 5.588070 5.295662 4.211123 5.163582 10 N 9.354947 11.597537 12.197856 11.763794 12.728010 11 C 6.849203 6.489757 4.480143 4.013769 3.155242 12 C 6.915815 6.786985 3.016868 4.248639 3.757848 13 C 4.688174 6.141526 2.787943 2.416709 2.489190 14 C 3.360241 4.915388 2.988486 1.375849 1.905803 15 C 3.718622 3.691797 2.418228 2.488995 2.934387 16 C 3.604853 2.338439 3.608217 2.806037 3.149460 17 C 4.707952 1.342791 3.996190 4.132304 4.369138 18 C 5.620929 2.404252 3.561934 5.048838 5.322306 19 C 5.823718 3.587667 2.340770 4.871103 5.121959 20 C 5.120935 4.061211 1.350484 3.804456 4.060482 21 C 2.868653 4.867764 3.241481 2.399626 3.204983 22 C 1.742447 5.007784 4.655988 2.913080 3.869332 23 C 1.714433 5.994377 7.045723 4.523147 5.440982 24 C 2.542733 6.111712 6.619980 4.952348 5.915957 25 C 3.989324 7.100620 7.655701 6.409038 7.374321 26 C 4.705666 8.064161 9.002692 7.374485 8.331321 27 C 6.080910 9.114999 10.036135 8.708932 9.670816 28 C 6.766725 9.314700 9.904755 9.180271 10.145350 29 C 6.299614 8.505119 8.704437 8.434036 9.385372 30 C 4.983005 7.369661 7.497466 7.048904 7.999376 31 C 8.197659 10.559443 11.156614 10.608432 11.573044 32 H 7.361565 6.749730 5.444252 4.592629 3.649517 33 H 7.420101 7.277037 2.762990 4.940146 4.602324 34 H 3.020408 2.591761 4.487396 2.427920 2.779548 35 H 6.252686 2.667388 4.491048 6.024623 6.344433 36 H 3.734290 5.612559 3.021961 3.326654 4.056545 37 H 2.446134 6.592867 8.083372 5.293958 6.157518 38 H 4.432942 8.168780 9.356854 7.229670 8.159555 39 H 6.777876 9.927371 11.056970 9.500633 10.452830 40 H 7.123307 8.912983 8.831010 9.050161 9.980679 41 H 4.919703 6.873488 6.560259 6.602135 7.520914 42 H 5.273490 6.506823 2.257976 3.352413 3.524442 43 H 4.701482 6.969046 3.831070 2.598263 2.702377 6 7 8 9 10 6 N 0.000000 7 N 2.252169 0.000000 8 N 2.186651 1.354646 0.000000 9 N 8.179789 6.620306 6.150443 0.000000 10 N 15.675321 14.237322 13.681940 7.618490 0.000000 11 C 1.354850 1.321005 2.090620 7.810229 15.408448 12 C 1.322810 2.200085 1.340436 7.192822 14.600931 13 C 3.609781 2.432690 1.452946 4.913533 12.373391 14 C 4.480025 2.870700 2.438159 3.779276 11.382440 15 C 4.920206 3.733337 3.284922 3.583727 10.937082 16 C 5.540598 4.214461 4.201218 3.986983 11.053087 17 C 6.130001 5.168476 5.137795 4.764403 11.236977 18 C 6.401348 5.841313 5.510363 5.019012 11.067620 19 C 5.660125 5.353168 4.748622 4.984072 11.298845 20 C 4.759477 4.262585 3.534981 4.476888 11.384887 21 C 5.776296 4.330862 3.759668 2.408746 9.954535 22 C 7.082720 5.393580 5.046733 1.301571 8.877423 23 C 9.192656 7.256210 7.183618 2.307076 7.767964 24 C 9.298487 7.566940 7.257413 1.377010 6.865709 25 C 10.624833 8.980274 8.586831 2.459439 5.389940 26 C 11.804041 10.040032 9.744986 3.737107 4.831753 27 C 13.037216 11.342115 10.982286 4.876701 3.509237 28 C 13.209741 11.690769 11.193917 5.074625 2.595205 29 C 12.175862 10.803602 10.209501 4.229446 3.510140 30 C 10.849859 9.430198 8.869428 2.845924 4.832850 31 C 14.567791 13.096817 12.564588 6.476514 1.159870 32 H 2.150799 2.100265 3.131314 8.560896 16.157586 33 H 2.150606 3.228111 2.128863 7.340345 14.523687 34 H 5.852005 4.199321 4.459663 4.091483 11.162602 35 H 7.436455 6.922761 6.593631 5.452503 10.782074 36 H 6.025213 4.877291 4.034300 2.572577 9.729435 37 H 10.053610 8.034604 8.076660 3.349952 7.730814 38 H 11.848653 9.954027 9.787888 4.091119 5.633084 39 H 13.947617 12.179434 11.880910 5.839050 3.491421 40 H 12.490703 11.277818 10.588575 4.862333 3.493117 41 H 10.072699 8.805453 8.150466 2.479564 5.649041 42 H 3.933697 3.307776 2.068833 4.963585 12.163047 43 H 4.155333 2.793101 2.085132 5.137936 12.491015 11 12 13 14 15 11 C 0.000000 12 C 2.092661 0.000000 13 C 3.481064 2.537086 0.000000 14 C 4.056009 3.614071 1.517785 0.000000 15 C 4.654888 4.120599 2.693066 1.573477 0.000000 16 C 5.038255 5.037450 3.893094 2.590239 1.478392 17 C 5.759901 5.733853 4.989429 3.827475 2.450419 18 C 6.331805 5.873826 5.309217 4.374401 2.812931 19 C 5.818127 4.965177 4.518239 3.898676 2.437180 20 C 4.878618 3.906465 3.186189 2.687686 1.468866 21 C 5.475401 4.790901 2.598829 1.468529 1.585103 22 C 6.609711 6.175644 3.886452 2.620480 2.680341 23 C 8.506535 8.407114 6.088695 4.793836 4.887821 24 C 8.795534 8.379664 6.047604 4.835641 4.717414 25 C 10.194075 9.650836 7.331313 6.190365 5.944711 26 C 11.282919 10.868198 8.495774 7.333898 7.184801 27 C 12.573541 12.061109 9.705435 8.585059 8.351727 28 C 12.879484 12.170518 9.899640 8.852747 8.472387 29 C 11.946562 11.104302 8.927377 7.939548 7.458155 30 C 10.582902 9.801055 7.599578 6.570255 6.128279 31 C 14.275224 13.507102 11.261020 10.247781 9.827214 32 H 1.080222 3.136794 4.463222 4.872371 5.422611 33 H 3.150747 1.079560 2.876240 4.063159 4.429459 34 H 5.114331 5.456686 4.160450 2.759031 2.218835 35 H 7.389026 6.923191 6.350475 5.378564 3.808658 36 H 5.948099 4.887859 2.756665 2.177053 2.211853 37 H 9.280610 9.331230 7.031289 5.734897 5.865360 38 H 11.217250 10.980669 8.581470 7.387959 7.381965 39 H 13.426777 12.996842 10.610770 9.476773 9.301028 40 H 12.369684 11.384743 9.321458 8.419825 7.838428 41 H 9.905301 8.995804 6.904550 5.949017 5.399567 42 H 4.146005 2.666489 1.086265 2.176920 2.909615 43 H 3.904376 3.175252 1.092908 2.120222 3.563519 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447902 0.000000 19 C 2.777402 2.384529 1.351617 0.000000 20 C 2.440043 2.729345 2.348783 1.337110 0.000000 21 C 2.639425 3.736310 4.063092 3.647036 2.644792 22 C 3.099889 4.140062 4.651064 4.587229 3.859690 23 C 4.748981 5.598049 6.322245 6.625494 6.125563 24 C 4.816238 5.540826 5.957987 6.139988 5.726222 25 C 6.051525 6.590305 6.814008 7.020067 6.768479 26 C 7.167181 7.706524 8.039934 8.342064 8.096191 27 C 8.355230 8.782713 8.981060 9.285470 9.141742 28 C 8.586250 8.895404 8.866261 9.091872 9.055602 29 C 7.689652 7.957866 7.779922 7.903198 7.897932 30 C 6.381783 6.755061 6.677607 6.777637 6.667191 31 C 9.942498 10.175245 10.060558 10.290079 10.328168 32 H 5.565174 6.211259 6.910163 6.552942 5.720161 33 H 5.519468 6.128441 6.022417 4.935647 3.927236 34 H 1.082042 2.111936 3.397451 3.859320 3.429712 35 H 3.308400 2.183997 1.088598 2.160291 3.326852 36 H 3.478506 4.389694 4.380072 3.703757 2.710583 37 H 5.578350 6.372476 7.183991 7.592883 7.136256 38 H 7.267369 7.897186 8.411154 8.766348 8.440110 39 H 9.239890 9.677391 9.946822 10.301675 10.149731 40 H 8.149194 8.313946 7.949331 7.997218 8.087715 41 H 5.790531 6.124287 5.892169 5.867441 5.777250 42 H 4.306603 5.248770 5.273340 4.272636 2.967513 43 H 4.679054 5.877261 6.294616 5.553838 4.221426 21 22 23 24 25 21 C 0.000000 22 C 1.477219 0.000000 23 C 3.889279 2.423900 0.000000 24 C 3.612344 2.217214 1.367414 0.000000 25 C 4.864269 3.588745 2.539753 1.475920 0.000000 26 C 6.093670 4.721349 3.029051 2.508471 1.400524 27 C 7.279197 5.973943 4.410348 3.779687 2.421918 28 C 7.450851 6.309428 5.209876 4.270525 2.794736 29 C 6.491355 5.521356 4.950585 3.765263 2.421938 30 C 5.131767 4.136500 3.768423 2.486132 1.399973 31 C 8.829014 7.727454 6.621129 5.705846 4.230071 32 H 6.300778 7.323045 9.049667 9.458527 10.885528 33 H 5.007810 6.460098 8.795729 8.607175 9.783358 34 H 2.958758 3.072990 4.309305 4.679824 6.007554 35 H 4.901579 5.297754 6.720951 6.269891 6.935622 36 H 1.085127 2.129160 4.479517 3.911495 4.949090 37 H 4.931959 3.482943 1.080085 2.211122 2.943500 38 H 6.288547 4.840769 2.737973 2.738082 2.162527 39 H 8.220277 6.865570 5.071774 4.653482 3.404588 40 H 6.952209 6.157085 5.889952 4.632745 3.404699 41 H 4.482546 3.743063 4.034670 2.678467 2.147336 42 H 2.758336 4.153790 6.486906 6.217249 7.368805 43 H 3.079300 4.114850 6.092295 6.150218 7.438055 26 27 28 29 30 26 C 0.000000 27 C 1.385495 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788011 2.425452 1.399089 0.000000 30 C 2.412980 2.787981 2.408064 1.386044 0.000000 31 C 3.720099 2.453976 1.435335 2.454436 3.720806 32 H 11.916798 13.233437 13.607419 12.724178 11.350933 33 H 11.054308 12.178770 12.173448 11.038327 9.790422 34 H 6.978832 8.239851 8.644772 7.892548 6.566020 35 H 8.115054 8.935219 8.728165 7.651539 6.681867 36 H 6.252238 7.321429 7.322321 6.251696 4.964307 37 H 2.923196 4.253368 5.283234 5.303799 4.304258 38 H 1.084307 2.131244 3.384740 3.872156 3.401770 39 H 2.146872 1.083942 2.157154 3.407331 3.871908 40 H 3.872063 3.407475 2.156563 1.084059 2.147582 41 H 3.392343 3.871270 3.392530 2.144844 1.083324 42 H 8.610650 9.731607 9.777014 8.708795 7.441739 43 H 8.506162 9.732201 10.013940 9.130822 7.814825 31 32 33 34 35 31 C 0.000000 32 H 15.015921 0.000000 33 H 13.462142 4.166287 0.000000 34 H 10.032435 5.508653 6.080779 0.000000 35 H 9.832510 7.932179 7.018324 4.190831 0.000000 36 H 8.640146 6.871151 4.871144 3.968221 5.152884 37 H 6.623075 9.745318 9.773890 5.012555 7.523047 38 H 4.583197 11.782310 11.260423 6.919325 8.556522 39 H 2.675305 14.049676 13.150979 9.044079 9.888314 40 H 2.676166 13.188634 11.224832 8.475481 7.743726 41 H 4.596527 10.717795 8.918690 6.129515 5.927344 42 H 11.085015 5.195146 2.573228 4.783062 6.261029 43 H 11.377411 4.811171 3.529879 4.756757 7.320694 36 37 38 39 40 36 H 0.000000 37 H 5.551773 0.000000 38 H 6.590188 2.280154 0.000000 39 H 8.311031 4.707134 2.454279 0.000000 40 H 6.582488 6.321456 4.956179 4.302434 0.000000 41 H 4.185793 4.775776 4.295741 4.955199 2.476000 42 H 2.492354 7.493160 8.823797 10.686769 8.987270 43 H 3.221938 6.970007 8.510181 10.583713 9.587490 41 42 43 41 H 0.000000 42 H 6.648042 0.000000 43 H 7.215714 1.776443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252990 0.0642925 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3181700386 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2840389784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000066 -0.000039 0.000027 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2465. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3335 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2498 1751. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001943 0.000000635 0.000000042 2 9 -0.000000732 -0.000002771 -0.000000420 3 9 -0.000002086 0.000001104 0.000000453 4 8 0.000000986 0.000000268 0.000001591 5 1 0.000001705 0.000000364 -0.000001129 6 7 -0.000001180 0.000000964 0.000000936 7 7 0.000000929 0.000002268 -0.000000137 8 7 -0.000000248 0.000001706 0.000000276 9 7 -0.000000086 -0.000000588 -0.000000299 10 7 -0.000001612 -0.000002042 -0.000000897 11 6 0.000002115 0.000000886 -0.000001395 12 6 0.000001345 0.000002415 0.000001651 13 6 0.000000531 0.000001084 0.000000951 14 6 0.000002750 0.000003076 -0.000000847 15 6 -0.000001459 -0.000001373 0.000001407 16 6 0.000000605 -0.000001505 -0.000000195 17 6 0.000000302 -0.000000058 0.000000045 18 6 -0.000001651 -0.000002651 -0.000000151 19 6 -0.000001816 -0.000001289 0.000000028 20 6 -0.000000027 0.000002047 -0.000001380 21 6 -0.000001642 0.000000084 0.000000200 22 6 0.000001177 0.000000207 -0.000000323 23 6 0.000000961 -0.000000487 0.000000683 24 6 0.000000591 -0.000000536 -0.000000116 25 6 0.000000186 -0.000000875 0.000000171 26 6 0.000000351 -0.000000494 0.000000248 27 6 0.000000525 -0.000001378 -0.000001025 28 6 -0.000000964 -0.000001177 -0.000000121 29 6 -0.000001525 -0.000001511 -0.000000255 30 6 -0.000000844 -0.000000412 -0.000000081 31 6 -0.000001447 -0.000000332 0.000000799 32 1 0.000001662 0.000001100 -0.000000097 33 1 -0.000000742 0.000002962 -0.000000210 34 1 0.000000630 -0.000001053 0.000000089 35 1 -0.000001950 -0.000001560 -0.000000326 36 1 -0.000000402 0.000001583 -0.000000308 37 1 0.000001940 -0.000001435 0.000000164 38 1 0.000001261 -0.000001411 -0.000000093 39 1 0.000000404 -0.000001618 0.000000149 40 1 -0.000002160 -0.000000440 -0.000000146 41 1 -0.000001334 -0.000000255 -0.000000160 42 1 -0.000000318 0.000002246 0.000000009 43 1 0.000001327 0.000002256 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003076 RMS 0.000001215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001304 RMS 0.000000338 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= -6.23D-10 DEPred=-4.35D-10 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.79D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00166 0.00256 0.00599 0.01014 0.01090 Eigenvalues --- 0.01257 0.01459 0.01521 0.01643 0.01788 Eigenvalues --- 0.01839 0.01874 0.01909 0.02047 0.02093 Eigenvalues --- 0.02100 0.02151 0.02157 0.02186 0.02187 Eigenvalues --- 0.02212 0.02215 0.02217 0.02232 0.02365 Eigenvalues --- 0.02400 0.02428 0.02488 0.02517 0.02589 Eigenvalues --- 0.02864 0.03219 0.04065 0.04509 0.05145 Eigenvalues --- 0.05195 0.05762 0.05975 0.06586 0.06680 Eigenvalues --- 0.07922 0.08129 0.09170 0.10040 0.12125 Eigenvalues --- 0.12978 0.15159 0.15755 0.15868 0.15947 Eigenvalues --- 0.15998 0.16000 0.16006 0.16028 0.16094 Eigenvalues --- 0.16611 0.17422 0.17649 0.20392 0.20742 Eigenvalues --- 0.21985 0.22321 0.22807 0.22916 0.23704 Eigenvalues --- 0.23880 0.23966 0.24337 0.24551 0.24892 Eigenvalues --- 0.24981 0.25024 0.25326 0.25919 0.27246 Eigenvalues --- 0.29229 0.29864 0.30604 0.30974 0.32290 Eigenvalues --- 0.33187 0.34275 0.34391 0.34676 0.34993 Eigenvalues --- 0.35076 0.35101 0.35252 0.35351 0.35394 Eigenvalues --- 0.35421 0.35433 0.35626 0.35745 0.35842 Eigenvalues --- 0.35959 0.35991 0.37126 0.40176 0.40391 Eigenvalues --- 0.41964 0.42542 0.44047 0.45805 0.46550 Eigenvalues --- 0.46655 0.47875 0.48259 0.49007 0.49718 Eigenvalues --- 0.50139 0.51000 0.51249 0.52628 0.53096 Eigenvalues --- 0.55337 0.56163 0.56860 0.57774 0.60371 Eigenvalues --- 0.64293 0.69261 1.28333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.01397779D-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= 1.66353030D-03 Quartic linear search produced a step of 0.07268. Iteration 1 RMS(Cart)= 0.00010273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55205 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56030 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 -0.00000 0.00000 -0.00000 2.45961 R14 2.60217 0.00000 -0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19183 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86820 -0.00000 -0.00000 -0.00000 -0.00000 2.86820 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77575 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99541 -0.00000 -0.00000 0.00001 0.00000 2.99542 R26 2.54480 0.00000 -0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73614 -0.00000 -0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 -0.00000 -0.00000 -0.00001 2.79153 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 -0.00000 -0.00000 -0.00000 2.64556 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 0.00000 -0.00000 -0.00000 -0.00000 2.64509 R42 2.04835 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61925 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 -0.00000 0.00000 -0.00000 1.55404 A2 1.86592 0.00000 -0.00000 0.00000 0.00000 1.86592 A3 1.79410 0.00000 0.00000 0.00000 0.00000 1.79410 A4 1.79353 0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 -0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A7 2.27741 -0.00000 -0.00000 -0.00000 -0.00000 2.27741 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 -0.00000 -0.00000 0.00000 0.00000 2.00061 A10 2.15871 0.00000 -0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A12 1.92646 -0.00000 -0.00000 -0.00000 -0.00000 1.92646 A13 2.21262 -0.00000 -0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 -0.00000 -0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 -0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 0.00000 -0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97534 -0.00000 -0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00623 A23 2.00737 -0.00000 -0.00000 -0.00001 -0.00001 2.00736 A24 2.11504 0.00000 0.00000 0.00001 0.00001 2.11505 A25 2.11125 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0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000496 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-1.335761D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708081 5.250740 7.303181 2 9 0 -1.091588 8.017582 3.885265 3 9 0 3.926366 9.708402 4.030433 4 8 0 3.114419 5.636640 4.849312 5 1 0 3.289070 5.419084 3.911989 6 7 0 5.231270 7.470053 0.931266 7 7 0 4.367713 6.040533 2.442228 8 7 0 4.965569 7.083282 3.066974 9 7 0 2.060529 7.508341 8.471407 10 7 0 -0.517468 9.401934 15.385857 11 6 0 4.551025 6.321821 1.164602 12 6 0 5.469414 7.922544 2.151252 13 6 0 4.957409 7.164333 4.517634 14 6 0 3.556740 6.923823 5.050501 15 6 0 2.444244 8.031723 4.946889 16 6 0 1.085437 7.559589 4.605751 17 6 0 0.142508 8.435681 4.209750 18 6 0 0.383124 9.855085 4.364046 19 6 0 1.672093 10.260732 4.334388 20 6 0 2.684723 9.396709 4.460521 21 6 0 3.107319 7.546307 6.302346 22 6 0 2.326272 6.878713 7.363690 23 6 0 1.051692 5.472450 8.871391 24 6 0 1.337740 6.723947 9.342299 25 6 0 0.940404 7.282698 10.649303 26 6 0 0.404876 6.470853 11.657064 27 6 0 0.026064 7.010862 12.875460 28 6 0 0.185203 8.382420 13.105081 29 6 0 0.725706 9.203174 12.109256 30 6 0 1.098921 8.652068 10.893478 31 6 0 -0.203378 8.946369 14.366492 32 1 0 4.181130 5.675083 0.382433 33 1 0 5.988247 8.832261 2.413316 34 1 0 0.853048 6.506374 4.692635 35 1 0 -0.451503 10.488845 4.658652 36 1 0 3.749372 8.320793 6.709091 37 1 0 0.490833 4.681450 9.347143 38 1 0 0.290052 5.404084 11.500404 39 1 0 -0.386331 6.375147 13.650527 40 1 0 0.849567 10.264967 12.289362 41 1 0 1.517952 9.281400 10.117626 42 1 0 5.348616 8.135678 4.806457 43 1 0 5.602519 6.381422 4.924246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213033 0.000000 3 F 5.958391 5.297151 0.000000 4 O 2.854502 4.928364 4.231910 0.000000 5 H 3.745403 5.093434 4.338021 0.977961 0.000000 6 N 7.611801 7.000317 4.039531 4.815968 4.106498 7 N 5.596988 5.982896 4.021249 2.743707 1.926102 8 N 5.649326 6.183176 2.983194 2.948941 2.508835 9 N 2.566269 5.588190 5.295646 4.211119 5.163584 10 N 9.354952 11.597830 12.197838 11.763793 12.728019 11 C 6.849211 6.489738 4.480191 4.013776 3.155250 12 C 6.915817 6.786942 3.016886 4.248633 3.757846 13 C 4.688202 6.141522 2.787956 2.416706 2.489188 14 C 3.360255 4.915388 2.988485 1.375851 1.905806 15 C 3.718590 3.691795 2.418229 2.488992 2.934388 16 C 3.604802 2.338439 3.608222 2.806034 3.149455 17 C 4.707885 1.342792 3.996193 4.132303 4.369138 18 C 5.620856 2.404252 3.561935 5.048835 5.322310 19 C 5.823663 3.587669 2.340770 4.871107 5.121971 20 C 5.120899 4.061212 1.350483 3.804460 4.060496 21 C 2.868652 4.867771 3.241463 2.399622 3.204983 22 C 1.742446 5.007817 4.655969 2.913078 3.869333 23 C 1.714434 5.994397 7.045701 4.523154 5.440990 24 C 2.542734 6.111820 6.619961 4.952349 5.915963 25 C 3.989326 7.100793 7.655681 6.409037 7.374327 26 C 4.705669 8.064281 9.002673 7.374485 8.331325 27 C 6.080913 9.115165 10.036114 8.708931 9.670821 28 C 6.766730 9.314951 9.904735 9.180269 10.145358 29 C 6.299615 8.505422 8.704416 8.434032 9.385380 30 C 4.983006 7.369936 7.497445 7.048900 7.999383 31 C 8.197665 10.559720 11.156595 10.608431 11.573053 32 H 7.361575 6.749718 5.444306 4.592641 3.649530 33 H 7.420101 7.276978 2.762977 4.940138 4.602322 34 H 3.020372 2.591758 4.487402 2.427917 2.779534 35 H 6.252606 2.667391 4.491046 6.024620 6.344436 36 H 3.734306 5.612560 3.021919 3.326653 4.056547 37 H 2.446133 6.592870 8.083350 5.293966 6.157527 38 H 4.432945 8.168821 9.356837 7.229672 8.159557 39 H 6.777880 9.927503 11.056951 9.500633 10.452835 40 H 7.123308 8.913342 8.830989 9.050155 9.980688 41 H 4.919702 6.873809 6.560237 6.602130 7.520922 42 H 5.273518 6.506825 2.257978 3.352412 3.524442 43 H 4.701534 6.969043 3.831081 2.598260 2.702370 6 7 8 9 10 6 N 0.000000 7 N 2.252169 0.000000 8 N 2.186650 1.354645 0.000000 9 N 8.179779 6.620314 6.150433 0.000000 10 N 15.675310 14.237329 13.681912 7.618490 0.000000 11 C 1.354849 1.321005 2.090619 7.810237 15.408465 12 C 1.322810 2.200086 1.340435 7.192803 14.600894 13 C 3.609779 2.432690 1.452945 4.913509 12.373334 14 C 4.480013 2.870708 2.438156 3.779273 11.382433 15 C 4.920185 3.733349 3.284920 3.583767 10.937151 16 C 5.540559 4.214463 4.201205 3.987070 11.053245 17 C 6.129959 5.168484 5.137785 4.764503 11.237196 18 C 6.401318 5.841330 5.510362 5.019094 11.067824 19 C 5.660112 5.353196 4.748632 4.984121 11.298969 20 C 4.759469 4.262614 3.534993 4.476913 11.384947 21 C 5.776286 4.330872 3.759669 2.408742 9.954527 22 C 7.082710 5.393590 5.046732 1.301571 8.877424 23 C 9.192653 7.256228 7.183624 2.307074 7.767971 24 C 9.298480 7.566952 7.257408 1.377008 6.865712 25 C 10.624824 8.980284 8.586817 2.459436 5.389943 26 C 11.804035 10.040043 9.744980 3.737109 4.831754 27 C 13.037208 11.342124 10.982274 4.876702 3.509237 28 C 13.209731 11.690777 11.193893 5.074623 2.595206 29 C 12.175848 10.803607 10.209468 4.229439 3.510143 30 C 10.849846 9.430204 8.869398 2.845915 4.832854 31 C 14.567780 13.096825 12.564562 6.476514 1.159869 32 H 2.150797 2.100267 3.131314 8.560916 16.157629 33 H 2.150604 3.228113 2.128866 7.340313 14.523625 34 H 5.851957 4.199310 4.459644 4.091584 11.162776 35 H 7.436425 6.922778 6.593631 5.452596 10.782331 36 H 6.025200 4.877299 4.034300 2.572552 9.729392 37 H 10.053609 8.034623 8.076669 3.349952 7.730828 38 H 11.848652 9.954041 9.787896 4.091126 5.633084 39 H 13.947612 12.179444 11.880904 5.839053 3.491419 40 H 12.490685 11.277820 10.588533 4.862324 3.493121 41 H 10.072682 8.805458 8.150428 2.479549 5.649046 42 H 3.933692 3.307776 2.068832 4.963559 12.162978 43 H 4.155338 2.793092 2.085130 5.137897 12.490918 11 12 13 14 15 11 C 0.000000 12 C 2.092661 0.000000 13 C 3.481063 2.537084 0.000000 14 C 4.056010 3.614057 1.517784 0.000000 15 C 4.654889 4.120578 2.693070 1.573475 0.000000 16 C 5.038242 5.037415 3.893091 2.590239 1.478392 17 C 5.759892 5.733816 4.989428 3.827474 2.450417 18 C 6.331808 5.873799 5.309220 4.374398 2.812929 19 C 5.818145 4.965163 4.518248 3.898676 2.437182 20 C 4.878638 3.906454 3.186199 2.687686 1.468868 21 C 5.475405 4.790889 2.598833 1.468530 1.585105 22 C 6.609716 6.175632 3.886450 2.620483 2.680350 23 C 8.506547 8.407109 6.088701 4.793844 4.887820 24 C 8.795546 8.379649 6.047589 4.835643 4.717442 25 C 10.194088 9.650813 7.331282 6.190363 5.944754 26 C 11.282931 10.868183 8.495760 7.333901 7.184830 27 C 12.573553 12.061088 9.705409 8.585058 8.351765 28 C 12.879500 12.170486 9.899592 8.852741 8.472447 29 C 11.946577 11.104260 8.927312 7.939534 7.458228 30 C 10.582916 9.801017 7.599518 6.570243 6.128348 31 C 14.275241 13.507067 11.260967 10.247774 9.827278 32 H 1.080222 3.136794 4.463224 4.872379 5.422618 33 H 3.150747 1.079561 2.876242 4.063141 4.429426 34 H 5.114304 5.456647 4.160446 2.759036 2.218837 35 H 7.389030 6.923165 6.350479 5.378563 3.808658 36 H 5.948100 4.887846 2.756671 2.177051 2.211849 37 H 9.280623 9.331227 7.031299 5.734907 5.865354 38 H 11.217261 10.980668 8.581478 7.387970 7.381977 39 H 13.426789 12.996827 10.610754 9.476777 9.301060 40 H 12.369700 11.384691 9.321375 8.419806 7.838512 41 H 9.905316 8.995757 6.904473 5.948998 5.399651 42 H 4.146003 2.666483 1.086265 2.176918 2.909623 43 H 3.904371 3.175258 1.092909 2.120224 3.563524 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777405 2.384529 1.351618 0.000000 20 C 2.440045 2.729345 2.348782 1.337110 0.000000 21 C 2.639435 3.736315 4.063090 3.647031 2.644786 22 C 3.099918 4.140086 4.651073 4.587229 3.859687 23 C 4.748996 5.598057 6.322233 6.625476 6.125550 24 C 4.816310 5.540909 5.958047 6.140018 5.726236 25 C 6.051630 6.590437 6.814118 7.020129 6.768509 26 C 7.167254 7.706612 8.040001 8.342099 8.096207 27 C 8.355325 8.782836 8.981162 9.285526 9.141769 28 C 8.586390 8.895593 8.866432 9.091973 9.055650 29 C 7.689822 7.958100 7.780143 7.903331 7.897996 30 C 6.381944 6.755278 6.677807 6.777757 6.667248 31 C 9.942649 10.175454 10.060750 10.290193 10.328223 32 H 5.565168 6.211258 6.910174 6.552968 5.720187 33 H 5.519422 6.128387 6.022368 4.935608 3.927203 34 H 1.082042 2.111935 3.397450 3.859324 3.429715 35 H 3.308402 2.183997 1.088598 2.160288 3.326850 36 H 3.478508 4.389690 4.380059 3.703737 2.710560 37 H 5.578354 6.372471 7.183966 7.592857 7.136239 38 H 7.267398 7.897214 8.411164 8.766348 8.440110 39 H 9.239966 9.677487 9.946898 10.301715 10.149750 40 H 8.149391 8.314226 7.949604 7.997386 8.087794 41 H 5.790722 6.124548 5.892422 5.867597 5.777325 42 H 4.306606 5.248773 5.273348 4.272648 2.967523 43 H 4.679054 5.877261 6.294620 5.553847 4.221436 21 22 23 24 25 21 C 0.000000 22 C 1.477216 0.000000 23 C 3.889277 2.423899 0.000000 24 C 3.612340 2.217215 1.367414 0.000000 25 C 4.864262 3.588744 2.539755 1.475920 0.000000 26 C 6.093670 4.721353 3.029052 2.508472 1.400523 27 C 7.279194 5.973946 4.410351 3.779688 2.421918 28 C 7.450843 6.309428 5.209882 4.270528 2.794738 29 C 6.491340 5.521351 4.950590 3.765262 2.421938 30 C 5.131751 4.136494 3.768427 2.486130 1.399972 31 C 8.829006 7.727455 6.621137 5.705850 4.230075 32 H 6.300787 7.323058 9.049687 9.458551 10.885557 33 H 5.007792 6.460079 8.795717 8.607149 9.783320 34 H 2.958777 3.073037 4.309345 4.679919 6.007679 35 H 4.901578 5.297765 6.720935 6.269960 6.935754 36 H 1.085128 2.129157 4.479517 3.911480 4.949062 37 H 4.931957 3.482943 1.080086 2.211124 2.943506 38 H 6.288555 4.840777 2.737970 2.738084 2.162527 39 H 8.220278 6.865574 5.071777 4.653484 3.404588 40 H 6.952188 6.157078 5.889958 4.632744 3.404698 41 H 4.482522 3.743053 4.034674 2.678465 2.147335 42 H 2.758342 4.153789 6.486911 6.217232 7.368769 43 H 3.079308 4.114849 6.092307 6.150191 7.438003 26 27 28 29 30 26 C 0.000000 27 C 1.385495 0.000000 28 C 2.408132 1.399723 0.000000 29 C 2.788008 2.425449 1.399089 0.000000 30 C 2.412978 2.787980 2.408065 1.386045 0.000000 31 C 3.720101 2.453978 1.435337 2.454437 3.720809 32 H 11.916822 13.233465 13.607457 12.724219 11.350970 33 H 11.054283 12.178735 12.173394 11.038259 9.790359 34 H 6.978925 8.239966 8.644930 7.892731 6.566195 35 H 8.115135 8.935344 8.728378 7.651814 6.682112 36 H 6.252230 7.321411 7.322281 6.251634 4.964246 37 H 2.923198 4.253374 5.283246 5.303812 4.304269 38 H 1.084307 2.131244 3.384740 3.872154 3.401768 39 H 2.146873 1.083943 2.157153 3.407328 3.871907 40 H 3.872060 3.407473 2.156562 1.084059 2.147582 41 H 3.392342 3.871269 3.392532 2.144845 1.083325 42 H 8.610635 9.731576 9.776956 8.708714 7.441666 43 H 8.506135 9.732155 10.013859 9.130715 7.814728 31 32 33 34 35 31 C 0.000000 32 H 15.015963 0.000000 33 H 13.462082 4.166286 0.000000 34 H 10.032603 5.508631 6.080733 0.000000 35 H 9.832749 7.932190 7.018275 4.190833 0.000000 36 H 8.640103 6.871157 4.871123 3.968236 5.152873 37 H 6.623091 9.745339 9.773882 5.012583 7.523016 38 H 4.583199 11.782326 11.260417 6.919373 8.556533 39 H 2.675306 14.049701 13.150953 9.044175 9.888406 40 H 2.676166 13.188681 11.224747 8.475688 7.744071 41 H 4.596530 10.717837 8.918613 6.129714 5.927653 42 H 11.084950 5.195146 2.573223 4.783065 6.261040 43 H 11.377320 4.811166 3.529896 4.756756 7.320699 36 37 38 39 40 36 H 0.000000 37 H 5.551776 0.000000 38 H 6.590203 2.280142 0.000000 39 H 8.311024 4.707137 2.454279 0.000000 40 H 6.582409 6.321472 4.956177 4.302432 0.000000 41 H 4.185704 4.775789 4.295741 4.955198 2.476001 42 H 2.492361 7.493169 8.823809 10.686752 8.987167 43 H 3.221953 6.970026 8.510191 10.583683 9.587356 41 42 43 41 H 0.000000 42 H 6.647946 0.000000 43 H 7.215591 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252946 0.0642919 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3154484669 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2813174700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000036 0.000003 -0.000003 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2234 212. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000002052 0.000000311 0.000000429 2 9 -0.000000245 -0.000002406 -0.000000312 3 9 -0.000001444 0.000000837 -0.000000054 4 8 0.000001362 0.000000517 -0.000000196 5 1 0.000001439 0.000000766 0.000000349 6 7 0.000000690 0.000000616 0.000001066 7 7 0.000001597 0.000001793 -0.000000244 8 7 0.000000022 0.000002189 0.000000366 9 7 0.000000230 0.000000275 -0.000000416 10 7 -0.000001779 -0.000001364 0.000000049 11 6 0.000000364 0.000001247 -0.000001605 12 6 0.000000126 0.000003418 0.000000555 13 6 0.000001583 0.000001681 0.000000861 14 6 0.000001512 0.000000772 0.000000451 15 6 -0.000000653 0.000000026 0.000001253 16 6 0.000000633 -0.000001211 -0.000000280 17 6 -0.000000437 -0.000001392 -0.000000278 18 6 -0.000001838 -0.000001171 -0.000000104 19 6 -0.000001972 -0.000000954 -0.000000221 20 6 -0.000000640 0.000000308 -0.000000429 21 6 -0.000000557 0.000001266 -0.000001349 22 6 0.000000785 0.000000103 -0.000000055 23 6 0.000000700 -0.000001311 0.000000716 24 6 0.000000430 -0.000000964 -0.000000123 25 6 0.000000051 -0.000001146 -0.000000090 26 6 0.000000083 -0.000001408 0.000000603 27 6 0.000000132 -0.000002183 -0.000000343 28 6 -0.000000885 -0.000000581 0.000000296 29 6 -0.000001221 -0.000000628 -0.000000607 30 6 -0.000000742 0.000000622 0.000000325 31 6 -0.000001161 -0.000001772 -0.000001205 32 1 0.000001638 0.000001038 0.000000370 33 1 -0.000000712 0.000002317 0.000000165 34 1 0.000000859 -0.000000853 0.000000199 35 1 -0.000001997 -0.000002112 -0.000000294 36 1 -0.000000558 0.000000918 -0.000000003 37 1 0.000002072 -0.000001004 0.000000048 38 1 0.000001297 -0.000000914 0.000000098 39 1 0.000000597 -0.000001562 -0.000000232 40 1 -0.000002169 -0.000000653 -0.000000338 41 1 -0.000001525 -0.000000318 0.000000160 42 1 -0.000000365 0.000002069 0.000000094 43 1 0.000000646 0.000002819 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003418 RMS 0.000001105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001066 RMS 0.000000280 Search for a local minimum. Step number 23 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -4.32D-11 DEPred=-1.34D-10 R= 3.23D-01 Trust test= 3.23D-01 RLast= 2.72D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00167 0.00295 0.00483 0.01008 0.01090 Eigenvalues --- 0.01236 0.01460 0.01528 0.01673 0.01788 Eigenvalues --- 0.01840 0.01876 0.01910 0.02040 0.02093 Eigenvalues --- 0.02101 0.02151 0.02158 0.02186 0.02188 Eigenvalues --- 0.02209 0.02213 0.02217 0.02228 0.02364 Eigenvalues --- 0.02414 0.02443 0.02487 0.02531 0.02589 Eigenvalues --- 0.02892 0.03299 0.04102 0.04599 0.05137 Eigenvalues --- 0.05243 0.05748 0.06120 0.06556 0.06638 Eigenvalues --- 0.07954 0.08165 0.09238 0.10029 0.12103 Eigenvalues --- 0.13087 0.15186 0.15751 0.15870 0.15944 Eigenvalues --- 0.15999 0.16000 0.16006 0.16047 0.16132 Eigenvalues --- 0.16663 0.17433 0.17627 0.20423 0.20782 Eigenvalues --- 0.21964 0.22240 0.22838 0.22916 0.23730 Eigenvalues --- 0.23928 0.24055 0.24371 0.24554 0.24876 Eigenvalues --- 0.24998 0.25049 0.25575 0.25926 0.27370 Eigenvalues --- 0.29064 0.29952 0.30676 0.30980 0.32294 Eigenvalues --- 0.33128 0.33526 0.34454 0.34694 0.34955 Eigenvalues --- 0.35051 0.35135 0.35224 0.35349 0.35400 Eigenvalues --- 0.35411 0.35444 0.35663 0.35733 0.35807 Eigenvalues --- 0.35962 0.36015 0.36588 0.40218 0.40799 Eigenvalues --- 0.42024 0.42537 0.43917 0.45804 0.46630 Eigenvalues --- 0.46708 0.47865 0.48110 0.49081 0.49736 Eigenvalues --- 0.50190 0.51254 0.51680 0.52810 0.53284 Eigenvalues --- 0.55302 0.56266 0.56810 0.57971 0.60256 Eigenvalues --- 0.64301 0.67602 1.28468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.94688960D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66881164D-03 Quartic linear search produced a step of -0.48756. Iteration 1 RMS(Cart)= 0.00006725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 -0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 -0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 -0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 -0.00000 0.00000 0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 -0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 0.00000 2.60217 R15 2.19183 0.00000 0.00000 -0.00000 -0.00000 2.19183 R16 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 -0.00000 0.00000 0.00000 2.04007 R18 2.86820 -0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 0.00000 0.00000 2.77576 R25 2.99542 -0.00000 -0.00000 -0.00000 -0.00001 2.99541 R26 2.54480 0.00000 -0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 -0.00000 0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79153 0.00000 0.00000 -0.00000 0.00000 2.79154 R33 2.05059 -0.00000 -0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 -0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 -0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 -0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 0.00000 2.64661 R38 2.64556 0.00000 0.00000 -0.00000 0.00000 2.64557 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04904 -0.00000 -0.00000 0.00000 0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 -0.00000 -0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 -0.00000 0.00000 2.64389 R44 2.71239 -0.00000 -0.00000 0.00000 -0.00000 2.71239 R45 2.61925 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 -0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 -0.00000 0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 -0.00000 -0.00000 -0.00000 1.86592 A3 1.79410 0.00000 -0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 -0.00000 0.00000 -0.00000 1.91005 A6 2.09546 0.00000 -0.00000 0.00001 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27741 A8 1.94966 -0.00000 -0.00000 0.00000 0.00000 1.94966 A9 2.00061 -0.00000 -0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12387 0.00000 -0.00000 0.00000 0.00000 2.12387 A12 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 -0.00000 0.00000 2.21262 A14 2.14411 0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 -0.00000 -0.00000 0.00000 -0.00000 1.87611 A20 1.90611 -0.00000 -0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 0.00000 2.00623 A23 2.00736 -0.00000 0.00000 -0.00000 0.00000 2.00737 A24 2.11505 0.00000 -0.00000 0.00001 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0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-5.331659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708187 5.250694 7.303227 2 9 0 -1.091583 8.017617 3.885352 3 9 0 3.926397 9.708372 4.030430 4 8 0 3.114408 5.636628 4.849301 5 1 0 3.289012 5.419094 3.911965 6 7 0 5.231263 7.470071 0.931244 7 7 0 4.367605 6.040588 2.442181 8 7 0 4.965539 7.083281 3.066946 9 7 0 2.060548 7.508331 8.471409 10 7 0 -0.517590 9.401972 15.385794 11 6 0 4.550932 6.321886 1.164559 12 6 0 5.469445 7.922522 2.151238 13 6 0 4.957412 7.164300 4.517608 14 6 0 3.556749 6.923803 5.050498 15 6 0 2.444266 8.031720 4.946922 16 6 0 1.085447 7.559602 4.605810 17 6 0 0.142524 8.435703 4.209813 18 6 0 0.383161 9.855105 4.364092 19 6 0 1.672136 10.260733 4.334410 20 6 0 2.684757 9.396700 4.460540 21 6 0 3.107362 7.546283 6.302357 22 6 0 2.326322 6.878690 7.363708 23 6 0 1.051778 5.472413 8.871427 24 6 0 1.337778 6.723930 9.342311 25 6 0 0.940411 7.282694 10.649300 26 6 0 0.404914 6.470847 11.657077 27 6 0 0.026071 7.010867 12.875458 28 6 0 0.185145 8.382438 13.105047 29 6 0 0.725616 9.203194 12.109206 30 6 0 1.098863 8.652077 10.893444 31 6 0 -0.203471 8.946399 14.366442 32 1 0 4.180985 5.675190 0.382379 33 1 0 5.988345 8.832198 2.413316 34 1 0 0.853042 6.506393 4.692715 35 1 0 -0.451452 10.488878 4.658706 36 1 0 3.749437 8.320754 6.709096 37 1 0 0.490940 4.681404 9.347191 38 1 0 0.290142 5.404069 11.500441 39 1 0 -0.386298 6.375150 13.650538 40 1 0 0.849426 10.264997 12.289288 41 1 0 1.517870 9.281410 10.117579 42 1 0 5.348642 8.135632 4.806443 43 1 0 5.602515 6.381369 4.924191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213104 0.000000 3 F 5.958401 5.297152 0.000000 4 O 2.854497 4.928354 4.231900 0.000000 5 H 3.745400 5.093393 4.337995 0.977961 0.000000 6 N 7.611823 7.000353 4.039507 4.815990 4.106524 7 N 5.596982 5.982819 4.021173 2.743705 1.926105 8 N 5.649318 6.183163 2.983156 2.948946 2.508848 9 N 2.566268 5.588132 5.295646 4.211123 5.163581 10 N 9.354950 11.597675 12.197836 11.763796 12.728012 11 C 6.849226 6.489699 4.480128 4.013789 3.155267 12 C 6.915830 6.786994 3.016889 4.248653 3.757871 13 C 4.688179 6.141518 2.787945 2.416705 2.489198 14 C 3.360247 4.915383 2.988478 1.375851 1.905805 15 C 3.718614 3.691796 2.418229 2.488993 2.934373 16 C 3.604847 2.338439 3.608223 2.806030 3.149428 17 C 4.707950 1.342792 3.996194 4.132295 4.369100 18 C 5.620925 2.404251 3.561935 5.048830 5.322272 19 C 5.823716 3.587668 2.340770 4.871100 5.121935 20 C 5.120930 4.061213 1.350483 3.804455 4.060469 21 C 2.868651 4.867773 3.241465 2.399625 3.204981 22 C 1.742446 5.007813 4.655973 2.913080 3.869331 23 C 1.714434 5.994415 7.045710 4.523152 5.440986 24 C 2.542733 6.111778 6.619964 4.952351 5.915959 25 C 3.989325 7.100712 7.655682 6.409039 7.374322 26 C 4.705667 8.064224 9.002675 7.374489 8.331325 27 C 6.080911 9.115081 10.036114 8.708935 9.670819 28 C 6.766727 9.314822 9.904734 9.180272 10.145352 29 C 6.299614 8.505267 8.704414 8.434034 9.385370 30 C 4.983005 7.369800 7.497444 7.048902 7.999374 31 C 8.197663 10.559575 11.156592 10.608434 11.573047 32 H 7.361593 6.749649 5.444230 4.592654 3.649544 33 H 7.420117 7.277074 2.763036 4.940162 4.602350 34 H 3.020401 2.591757 4.487405 2.427918 2.779521 35 H 6.252688 2.667391 4.491045 6.024618 6.344400 36 H 3.734295 5.612566 3.021928 3.326654 4.056546 37 H 2.446134 6.592904 8.083361 5.293963 6.157522 38 H 4.432943 8.168806 9.356839 7.229677 8.159560 39 H 6.777878 9.927436 11.056952 9.500638 10.452835 40 H 7.123307 8.913157 8.830986 9.050157 9.980676 41 H 4.919702 6.873651 6.560235 6.602130 7.520910 42 H 5.273491 6.506830 2.257983 3.352411 3.524450 43 H 4.701492 6.969035 3.831074 2.598254 2.702383 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179791 6.620300 6.150436 0.000000 10 N 15.675317 14.237315 13.681925 7.618490 0.000000 11 C 1.354849 1.321005 2.090621 7.810232 15.408451 12 C 1.322811 2.200085 1.340435 7.192822 14.600919 13 C 3.609778 2.432693 1.452946 4.913524 12.373370 14 C 4.480029 2.870692 2.438156 3.779275 11.382438 15 C 4.920210 3.733305 3.284915 3.583739 10.937103 16 C 5.540599 4.214411 4.201203 3.987017 11.053149 17 C 6.129985 5.168405 5.137769 4.764456 11.237081 18 C 6.401321 5.841239 5.510334 5.019066 11.067728 19 C 5.660099 5.353103 4.748597 4.984108 11.298914 20 C 4.759467 4.262539 3.534966 4.476901 11.384912 21 C 5.776297 4.330853 3.759665 2.408744 9.954531 22 C 7.082726 5.393577 5.046731 1.301570 8.877424 23 C 9.192673 7.256221 7.183622 2.307075 7.767968 24 C 9.298494 7.566942 7.257410 1.377009 6.865711 25 C 10.624836 8.980272 8.586823 2.459437 5.389942 26 C 11.804049 10.040037 9.744985 3.737108 4.831753 27 C 13.037221 11.342117 10.982281 4.876701 3.509236 28 C 13.209739 11.690764 11.193903 5.074624 2.595205 29 C 12.175853 10.803589 10.209478 4.229441 3.510143 30 C 10.849852 9.430185 8.869407 2.845918 4.832853 31 C 14.567787 13.096811 12.564573 6.476514 1.159869 32 H 2.150798 2.100268 3.131316 8.560903 16.157598 33 H 2.150605 3.228113 2.128866 7.340347 14.523671 34 H 5.852021 4.199289 4.459659 4.091513 11.162659 35 H 7.436425 6.922686 6.593602 5.452569 10.782214 36 H 6.025200 4.877279 4.034291 2.572571 9.729422 37 H 10.053631 8.034618 8.076666 3.349953 7.730823 38 H 11.848669 9.954041 9.787898 4.091124 5.633083 39 H 13.947626 12.179441 11.880911 5.839052 3.491418 40 H 12.490687 11.277798 10.588546 4.862327 3.493121 41 H 10.072686 8.805434 8.150438 2.479554 5.649046 42 H 3.933689 3.307775 2.068831 4.963572 12.163017 43 H 4.155325 2.793118 2.085133 5.137931 12.490992 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537082 0.000000 14 C 4.056011 3.614077 1.517783 0.000000 15 C 4.654873 4.120617 2.693071 1.573476 0.000000 16 C 5.038228 5.037467 3.893091 2.590237 1.478392 17 C 5.759848 5.733862 4.989424 3.827471 2.450418 18 C 6.331742 5.873830 5.309215 4.374396 2.812930 19 C 5.818070 4.965182 4.518241 3.898673 2.437182 20 C 4.878584 3.906477 3.186194 2.687684 1.468869 21 C 5.475400 4.790906 2.598831 1.468530 1.585102 22 C 6.609718 6.175650 3.886450 2.620482 2.680344 23 C 8.506556 8.407125 6.088694 4.793841 4.887823 24 C 8.795546 8.379667 6.047597 4.835643 4.717423 25 C 10.194083 9.650834 7.331300 6.190365 5.944724 26 C 11.282933 10.868202 8.495771 7.333902 7.184808 27 C 12.573552 12.061108 9.705427 8.585061 8.351736 28 C 12.879489 12.170509 9.899622 8.852745 8.472405 29 C 11.946559 11.104285 8.927348 7.939540 7.458178 30 C 10.582900 9.801041 7.599550 6.570248 6.128301 31 C 14.275228 13.507091 11.261000 10.247778 9.827233 32 H 1.080222 3.136796 4.463228 4.872375 5.422589 33 H 3.150749 1.079561 2.876239 4.063171 4.429494 34 H 5.114324 5.456712 4.160451 2.759035 2.218837 35 H 7.388961 6.923193 6.350476 5.378563 3.808658 36 H 5.948088 4.887850 2.756666 2.177050 2.211848 37 H 9.280635 9.331243 7.031288 5.734903 5.865362 38 H 11.217272 10.980682 8.581479 7.387969 7.381965 39 H 13.426792 12.996845 10.610768 9.476778 9.301035 40 H 12.369675 11.384718 9.321420 8.419813 7.838455 41 H 9.905293 8.995783 6.904512 5.949005 5.399596 42 H 4.146002 2.666481 1.086265 2.176918 2.909628 43 H 3.904382 3.175237 1.092909 2.120223 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412667 1.447899 0.000000 19 C 2.777404 2.384528 1.351618 0.000000 20 C 2.440046 2.729346 2.348782 1.337110 0.000000 21 C 2.639430 3.736319 4.063102 3.647044 2.644793 22 C 3.099906 4.140087 4.651088 4.587246 3.859694 23 C 4.748998 5.598078 6.322270 6.625510 6.125568 24 C 4.816271 5.540879 5.958038 6.140020 5.726233 25 C 6.051569 6.590376 6.814079 7.020112 6.768495 26 C 7.167209 7.706572 8.039982 8.342094 8.096200 27 C 8.355266 8.782774 8.981122 9.285508 9.141753 28 C 8.586305 8.895496 8.866355 9.091931 9.055622 29 C 7.689722 7.957980 7.780042 7.903274 7.897960 30 C 6.381851 6.755171 6.677720 6.777709 6.667216 31 C 9.942558 10.175345 10.060660 10.290143 10.328191 32 H 5.565135 6.211187 6.910078 6.552868 5.720116 33 H 5.519505 6.128477 6.022454 4.935684 3.927274 34 H 1.082042 2.111935 3.397448 3.859323 3.429718 35 H 3.308401 2.183997 1.088598 2.160288 3.326850 36 H 3.478507 4.389699 4.380079 3.703760 2.710574 37 H 5.578365 6.372504 7.184015 7.592899 7.136260 38 H 7.267377 7.897206 8.411174 8.766362 8.440112 39 H 9.239917 9.677439 9.946870 10.301706 10.149739 40 H 8.149276 8.314081 7.949474 7.997309 8.087748 41 H 5.790614 6.124419 5.892309 5.867531 5.777284 42 H 4.306611 5.248779 5.273354 4.272654 2.967529 43 H 4.679050 5.877256 6.294617 5.553845 4.221435 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889278 2.423901 0.000000 24 C 3.612342 2.217215 1.367414 0.000000 25 C 4.864265 3.588744 2.539754 1.475920 0.000000 26 C 6.093670 4.721352 3.029051 2.508471 1.400523 27 C 7.279195 5.973944 4.410349 3.779687 2.421918 28 C 7.450846 6.309428 5.209879 4.270527 2.794738 29 C 6.491345 5.521352 4.950588 3.765262 2.421938 30 C 5.131757 4.136496 3.768426 2.486131 1.399973 31 C 8.829010 7.727455 6.621134 5.705849 4.230074 32 H 6.300777 7.323055 9.049696 9.458544 10.885543 33 H 5.007821 6.460107 8.795740 8.607179 9.783355 34 H 2.958763 3.073005 4.309321 4.679854 6.007594 35 H 4.901593 5.297785 6.720985 6.269955 6.935713 36 H 1.085128 2.129160 4.479519 3.911492 4.949082 37 H 4.931958 3.482944 1.080086 2.211124 2.943505 38 H 6.288552 4.840775 2.737969 2.738083 2.162527 39 H 8.220278 6.865573 5.071774 4.653483 3.404588 40 H 6.952196 6.157080 5.889956 4.632744 3.404698 41 H 4.482530 3.743056 4.034674 2.678466 2.147336 42 H 2.758338 4.153785 6.486901 6.217237 7.368785 43 H 3.079311 4.114853 6.092297 6.150213 7.438043 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408132 1.399723 0.000000 29 C 2.788008 2.425449 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386045 0.000000 31 C 3.720101 2.453978 1.435336 2.454437 3.720808 32 H 11.916820 13.233456 13.607432 12.724183 11.350939 33 H 11.054311 12.178767 12.173435 11.038307 9.790406 34 H 6.978855 8.239882 8.644823 7.892611 6.566082 35 H 8.115117 8.935301 8.728289 7.651693 6.682011 36 H 6.252240 7.321426 7.322307 6.251670 4.964281 37 H 2.923197 4.253371 5.283242 5.303808 4.304267 38 H 1.084307 2.131244 3.384740 3.872155 3.401769 39 H 2.146872 1.083943 2.157154 3.407329 3.871907 40 H 3.872061 3.407473 2.156562 1.084059 2.147582 41 H 3.392342 3.871269 3.392531 2.144845 1.083324 42 H 8.610641 9.731591 9.776986 8.708755 7.441702 43 H 8.506164 9.732196 10.013920 9.130788 7.814793 31 32 33 34 35 31 C 0.000000 32 H 15.015934 0.000000 33 H 13.462126 4.166287 0.000000 34 H 10.032489 5.508638 6.080819 0.000000 35 H 9.832643 7.932089 7.018359 4.190830 0.000000 36 H 8.640131 6.871141 4.871140 3.968224 5.152896 37 H 6.623086 9.745352 9.773903 5.012569 7.523081 38 H 4.583199 11.782337 11.260436 6.919329 8.556552 39 H 2.675306 14.049699 13.150981 9.044102 9.888379 40 H 2.676166 13.188634 11.224803 8.475555 7.743912 41 H 4.596529 10.717795 8.918667 6.129590 5.927521 42 H 11.084985 5.195145 2.573223 4.783072 6.261045 43 H 11.377388 4.811184 3.529861 4.756754 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551776 0.000000 38 H 6.590202 2.280143 0.000000 39 H 8.311035 4.707135 2.454279 0.000000 40 H 6.582453 6.321468 4.956178 4.302432 0.000000 41 H 4.185752 4.775787 4.295741 4.955199 2.476000 42 H 2.492351 7.493154 8.823802 10.686761 8.987219 43 H 3.221956 6.970008 8.510199 10.583716 9.587444 41 42 43 41 H 0.000000 42 H 6.647992 0.000000 43 H 7.215667 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252974 0.0642922 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3170677161 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2829366762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000065 -0.000030 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1356. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1872 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1356. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2234 212. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001584 -0.000000067 0.000000145 2 9 -0.000000167 -0.000002412 -0.000000222 3 9 -0.000001369 0.000000948 -0.000000011 4 8 0.000001472 0.000000502 -0.000000270 5 1 0.000001524 0.000000990 0.000000644 6 7 0.000000676 0.000001665 0.000000317 7 7 0.000001275 0.000001287 0.000000282 8 7 0.000000623 0.000001715 -0.000000138 9 7 0.000000338 0.000000329 0.000000155 10 7 -0.000001817 -0.000001271 0.000000182 11 6 0.000001066 0.000001642 -0.000000210 12 6 -0.000000352 0.000002776 -0.000000070 13 6 0.000000935 0.000001891 0.000000343 14 6 0.000001410 0.000000431 0.000000427 15 6 -0.000000407 -0.000000007 0.000000612 16 6 0.000000268 -0.000000939 -0.000000187 17 6 -0.000000531 -0.000001823 -0.000000194 18 6 -0.000001792 -0.000000714 -0.000000181 19 6 -0.000001839 -0.000000832 -0.000000067 20 6 -0.000000852 0.000000072 -0.000000168 21 6 -0.000000441 0.000001289 -0.000001046 22 6 0.000000569 -0.000000111 0.000000026 23 6 0.000001092 -0.000001098 0.000000309 24 6 0.000000488 -0.000000709 -0.000000094 25 6 0.000000046 -0.000000887 -0.000000151 26 6 0.000000257 -0.000001398 0.000000272 27 6 0.000000001 -0.000001806 0.000000004 28 6 -0.000000897 -0.000000741 0.000000154 29 6 -0.000001281 -0.000000479 -0.000000340 30 6 -0.000000771 0.000000052 0.000000143 31 6 -0.000001143 -0.000001873 -0.000001148 32 1 0.000001707 0.000001082 0.000000459 33 1 -0.000000681 0.000002322 0.000000222 34 1 0.000000958 -0.000000953 0.000000059 35 1 -0.000001992 -0.000002190 -0.000000320 36 1 -0.000000686 0.000001049 0.000000036 37 1 0.000002104 -0.000000968 -0.000000020 38 1 0.000001268 -0.000000885 0.000000088 39 1 0.000000585 -0.000001496 -0.000000243 40 1 -0.000002139 -0.000000751 -0.000000288 41 1 -0.000001465 -0.000000331 0.000000072 42 1 -0.000000293 0.000002047 0.000000139 43 1 0.000000666 0.000002649 0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002776 RMS 0.000001042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000638 RMS 0.000000160 Search for a local minimum. Step number 24 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 DE= -3.18D-11 DEPred=-5.33D-11 R= 5.97D-01 Trust test= 5.97D-01 RLast= 2.46D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00170 0.00225 0.00387 0.00975 0.01097 Eigenvalues --- 0.01251 0.01455 0.01529 0.01635 0.01788 Eigenvalues --- 0.01841 0.01879 0.01906 0.02038 0.02092 Eigenvalues --- 0.02100 0.02151 0.02157 0.02186 0.02188 Eigenvalues --- 0.02200 0.02212 0.02217 0.02228 0.02380 Eigenvalues --- 0.02399 0.02443 0.02473 0.02525 0.02608 Eigenvalues --- 0.02824 0.03265 0.04409 0.04809 0.05172 Eigenvalues --- 0.05300 0.05786 0.06268 0.06618 0.06699 Eigenvalues --- 0.08011 0.08168 0.09318 0.10021 0.12120 Eigenvalues --- 0.12984 0.15349 0.15842 0.15888 0.15952 Eigenvalues --- 0.15998 0.16000 0.16006 0.16072 0.16224 Eigenvalues --- 0.16624 0.17477 0.17691 0.20279 0.20743 Eigenvalues --- 0.21980 0.22358 0.22848 0.22930 0.23724 Eigenvalues --- 0.23884 0.24038 0.24356 0.24635 0.24850 Eigenvalues --- 0.24997 0.25020 0.25694 0.25928 0.27373 Eigenvalues --- 0.28847 0.30039 0.30462 0.31164 0.32240 Eigenvalues --- 0.32881 0.33231 0.34473 0.34687 0.34978 Eigenvalues --- 0.35079 0.35140 0.35227 0.35344 0.35406 Eigenvalues --- 0.35416 0.35445 0.35595 0.35740 0.35844 Eigenvalues --- 0.35975 0.36000 0.37120 0.40290 0.41409 Eigenvalues --- 0.42211 0.42555 0.43972 0.45820 0.46643 Eigenvalues --- 0.46845 0.47855 0.48188 0.49144 0.49849 Eigenvalues --- 0.50356 0.51260 0.52062 0.52420 0.53678 Eigenvalues --- 0.54718 0.56207 0.56701 0.58058 0.60478 Eigenvalues --- 0.64375 0.68859 1.28908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.68590385D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35801 0.64199 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29274 R2 3.23981 -0.00000 -0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 -0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53305 R12 2.74567 0.00000 -0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 0.00000 2.45961 R14 2.60217 0.00000 -0.00000 0.00000 -0.00000 2.60217 R15 2.19183 0.00000 0.00000 -0.00000 -0.00000 2.19183 R16 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 -0.00000 -0.00000 -0.00001 2.97343 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 0.00000 0.00000 2.77576 R25 2.99541 -0.00000 0.00000 -0.00000 0.00000 2.99541 R26 2.54480 0.00000 -0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 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0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00152 -0.00000 -0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-1.034333D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708103 5.250735 7.303200 2 9 0 -1.091586 8.017533 3.885240 3 9 0 3.926358 9.708381 4.030416 4 8 0 3.114424 5.636635 4.849321 5 1 0 3.289043 5.419093 3.911989 6 7 0 5.231305 7.470078 0.931276 7 7 0 4.367645 6.040597 2.442211 8 7 0 4.965556 7.083302 3.066976 9 7 0 2.060532 7.508343 8.471414 10 7 0 -0.517477 9.401944 15.385857 11 6 0 4.550983 6.321888 1.164588 12 6 0 5.469465 7.922542 2.151270 13 6 0 4.957408 7.164332 4.517638 14 6 0 3.556741 6.923821 5.050507 15 6 0 2.444238 8.031711 4.946894 16 6 0 1.085436 7.559565 4.605753 17 6 0 0.142505 8.435645 4.209727 18 6 0 0.383112 9.855053 4.364002 19 6 0 1.672080 10.260704 4.334345 20 6 0 2.684715 9.396693 4.460503 21 6 0 3.107316 7.546309 6.302350 22 6 0 2.326279 6.878713 7.363700 23 6 0 1.051710 5.472445 8.871408 24 6 0 1.337750 6.723946 9.342311 25 6 0 0.940411 7.282700 10.649313 26 6 0 0.404849 6.470862 11.657062 27 6 0 0.026035 7.010872 12.875456 28 6 0 0.185203 8.382426 13.105087 29 6 0 0.725739 9.203173 12.109273 30 6 0 1.098957 8.652066 10.893498 31 6 0 -0.203383 8.946378 14.366494 32 1 0 4.181055 5.675183 0.382408 33 1 0 5.988350 8.832226 2.413348 34 1 0 0.853049 6.506352 4.692658 35 1 0 -0.451518 10.488813 4.658597 36 1 0 3.749367 8.320801 6.709087 37 1 0 0.490859 4.681441 9.347165 38 1 0 0.289999 5.404097 11.500394 39 1 0 -0.386387 6.375162 13.650513 40 1 0 0.849623 10.264962 12.289387 41 1 0 1.518012 9.281392 10.117655 42 1 0 5.348621 8.135672 4.806470 43 1 0 5.602515 6.381413 4.924238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213049 0.000000 3 F 5.958388 5.297151 0.000000 4 O 2.854501 4.928351 4.231898 0.000000 5 H 3.745400 5.093379 4.337994 0.977961 0.000000 6 N 7.611823 7.000326 4.039500 4.815993 4.106529 7 N 5.596987 5.982793 4.021166 2.743707 1.926110 8 N 5.649327 6.183148 2.983151 2.948948 2.508852 9 N 2.566267 5.588212 5.295653 4.211121 5.163581 10 N 9.354950 11.597861 12.197853 11.763794 12.728014 11 C 6.849225 6.489664 4.480118 4.013793 3.155272 12 C 6.915835 6.786978 3.016884 4.248655 3.757876 13 C 4.688197 6.141515 2.787945 2.416705 2.489199 14 C 3.360253 4.915383 2.988474 1.375852 1.905805 15 C 3.718589 3.691796 2.418229 2.488988 2.934365 16 C 3.604807 2.338439 3.608221 2.806026 3.149415 17 C 4.707900 1.342792 3.996192 4.132292 4.369088 18 C 5.620874 2.404251 3.561935 5.048826 5.322263 19 C 5.823675 3.587667 2.340770 4.871096 5.121929 20 C 5.120904 4.061214 1.350482 3.804453 4.060465 21 C 2.868651 4.867777 3.241461 2.399625 3.204980 22 C 1.742446 5.007833 4.655970 2.913080 3.869330 23 C 1.714434 5.994419 7.045705 4.523155 5.440987 24 C 2.542733 6.111846 6.619968 4.952350 5.915960 25 C 3.989325 7.100822 7.655691 6.409038 7.374323 26 C 4.705667 8.064287 9.002682 7.374488 8.331323 27 C 6.080911 9.115175 10.036125 8.708933 9.670818 28 C 6.766728 9.314983 9.904749 9.180271 10.145354 29 C 6.299615 8.505476 8.704432 8.434033 9.385374 30 C 4.983007 7.369992 7.497459 7.048901 7.999378 31 C 8.197663 10.559751 11.156609 10.608432 11.573048 32 H 7.361590 6.749606 5.444219 4.592657 3.649549 33 H 7.420125 7.277066 2.763036 4.940165 4.602354 34 H 3.020367 2.591756 4.487403 2.427914 2.779504 35 H 6.252627 2.667394 4.491045 6.024612 6.344390 36 H 3.734305 5.612567 3.021918 3.326655 4.056546 37 H 2.446134 6.592895 8.083353 5.293966 6.157523 38 H 4.432942 8.168806 9.356844 7.229676 8.159557 39 H 6.777877 9.927499 11.056961 9.500635 10.452832 40 H 7.123309 8.913411 8.831007 9.050155 9.980682 41 H 4.919705 6.873888 6.560254 6.602131 7.520917 42 H 5.273509 6.506834 2.257987 3.352411 3.524452 43 H 4.701526 6.969031 3.831076 2.598251 2.702381 6 7 8 9 10 6 N 0.000000 7 N 2.252166 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179790 6.620298 6.150429 0.000000 10 N 15.675316 14.237312 13.681907 7.618489 0.000000 11 C 1.354848 1.321006 2.090622 7.810232 15.408456 12 C 1.322811 2.200085 1.340435 7.192816 14.600904 13 C 3.609778 2.432694 1.452946 4.913510 12.373336 14 C 4.480026 2.870690 2.438153 3.779274 11.382433 15 C 4.920200 3.733292 3.284908 3.583768 10.937150 16 C 5.540580 4.214389 4.201190 3.987076 11.053250 17 C 6.129963 5.168382 5.137756 4.764525 11.237223 18 C 6.401304 5.841220 5.510324 5.019125 11.067865 19 C 5.660085 5.353088 4.748589 4.984148 11.299007 20 C 4.759455 4.262527 3.534959 4.476927 11.384964 21 C 5.776294 4.330851 3.759664 2.408742 9.954527 22 C 7.082724 5.393577 5.046729 1.301571 8.877423 23 C 9.192674 7.256225 7.183626 2.307075 7.767969 24 C 9.298494 7.566942 7.257406 1.377009 6.865711 25 C 10.624836 8.980272 8.586815 2.459437 5.389942 26 C 11.804051 10.040038 9.744984 3.737112 4.831753 27 C 13.037222 11.342117 10.982276 4.876703 3.509237 28 C 13.209739 11.690762 11.193890 5.074623 2.595205 29 C 12.175852 10.803586 10.209458 4.229437 3.510142 30 C 10.849851 9.430183 8.869389 2.845912 4.832853 31 C 14.567786 13.096809 12.564557 6.476513 1.159869 32 H 2.150798 2.100269 3.131317 8.560906 16.157612 33 H 2.150605 3.228113 2.128867 7.340340 14.523648 34 H 5.851999 4.199265 4.459644 4.091577 11.162764 35 H 7.436408 6.922668 6.593593 5.452630 10.782380 36 H 6.025195 4.877278 4.034290 2.572557 9.729397 37 H 10.053632 8.034622 8.076671 3.349953 7.730828 38 H 11.848673 9.954045 9.787906 4.091131 5.633083 39 H 13.947627 12.179441 11.880909 5.839056 3.491420 40 H 12.490685 11.277793 10.588519 4.862321 3.493120 41 H 10.072684 8.805431 8.150413 2.479544 5.649044 42 H 3.933689 3.307775 2.068831 4.963556 12.162976 43 H 4.155326 2.793120 2.085134 5.137906 12.490933 11 12 13 14 15 11 C 0.000000 12 C 2.092664 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056009 3.614075 1.517782 0.000000 15 C 4.654858 4.120610 2.693071 1.573474 0.000000 16 C 5.038202 5.037455 3.893089 2.590236 1.478392 17 C 5.759819 5.733849 4.989422 3.827470 2.450418 18 C 6.331718 5.873820 5.309215 4.374394 2.812930 19 C 5.818051 4.965174 4.518241 3.898669 2.437181 20 C 4.878569 3.906470 3.186194 2.687680 1.468870 21 C 5.475397 4.790904 2.598834 1.468531 1.585103 22 C 6.609716 6.175648 3.886449 2.620483 2.680349 23 C 8.506558 8.407127 6.088700 4.793845 4.887821 24 C 8.795548 8.379664 6.047589 4.835643 4.717442 25 C 10.194086 9.650827 7.331283 6.190364 5.944754 26 C 11.282935 10.868201 8.495768 7.333905 7.184826 27 C 12.573554 12.061104 9.705416 8.585061 8.351761 28 C 12.879493 12.170498 9.899594 8.852742 8.472447 29 C 11.946565 11.104268 8.927307 7.939533 7.458233 30 C 10.582906 9.801025 7.599512 6.570241 6.128354 31 C 14.275232 13.507077 11.260968 10.247774 9.827278 32 H 1.080222 3.136797 4.463230 4.872373 5.422572 33 H 3.150749 1.079561 2.876239 4.063169 4.429493 34 H 5.114295 5.456697 4.160448 2.759037 2.218837 35 H 7.388936 6.923184 6.350475 5.378559 3.808657 36 H 5.948085 4.887847 2.756670 2.177050 2.211846 37 H 9.280637 9.331246 7.031296 5.734907 5.865355 38 H 11.217272 10.980690 8.581492 7.387976 7.381969 39 H 13.426793 12.996845 10.610765 9.476781 9.301053 40 H 12.369682 11.384695 9.321367 8.419803 7.838521 41 H 9.905301 8.995763 6.904461 5.948995 5.399664 42 H 4.146003 2.666480 1.086265 2.176918 2.909634 43 H 3.904385 3.175237 1.092908 2.120223 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412667 1.447899 0.000000 19 C 2.777402 2.384527 1.351617 0.000000 20 C 2.440047 2.729346 2.348783 1.337110 0.000000 21 C 2.639435 3.736321 4.063100 3.647039 2.644790 22 C 3.099923 4.140103 4.651095 4.587247 3.859696 23 C 4.749002 5.598078 6.322261 6.625498 6.125562 24 C 4.816316 5.540933 5.958080 6.140046 5.726250 25 C 6.051637 6.590463 6.814155 7.020162 6.768525 26 C 7.167247 7.706620 8.040021 8.342120 8.096217 27 C 8.355320 8.782847 8.981186 9.285551 9.141780 28 C 8.586396 8.895622 8.866474 9.092010 9.055668 29 C 7.689840 7.958146 7.780203 7.903382 7.898020 30 C 6.381965 6.755326 6.677868 6.777808 6.667272 31 C 9.942654 10.175481 10.060791 10.290230 10.328240 32 H 5.565105 6.211152 6.910049 6.552844 5.720099 33 H 5.519500 6.128471 6.022452 4.935684 3.927273 34 H 1.082042 2.111934 3.397448 3.859321 3.429718 35 H 3.308400 2.183998 1.088598 2.160287 3.326849 36 H 3.478509 4.389697 4.380071 3.703748 2.710564 37 H 5.578360 6.372493 7.183994 7.592880 7.136250 38 H 7.267382 7.897206 8.411169 8.766358 8.440115 39 H 9.239954 9.677487 9.946911 10.301734 10.149758 40 H 8.149418 8.314284 7.949678 7.997446 8.087823 41 H 5.790758 6.124616 5.892504 5.867663 5.777357 42 H 4.306615 5.248783 5.273360 4.272660 2.967535 43 H 4.679047 5.877253 6.294617 5.553846 4.221436 21 22 23 24 25 21 C 0.000000 22 C 1.477216 0.000000 23 C 3.889278 2.423902 0.000000 24 C 3.612341 2.217215 1.367414 0.000000 25 C 4.864263 3.588745 2.539755 1.475920 0.000000 26 C 6.093674 4.721355 3.029048 2.508472 1.400524 27 C 7.279197 5.973947 4.410347 3.779687 2.421918 28 C 7.450843 6.309428 5.209880 4.270527 2.794738 29 C 6.491338 5.521350 4.950591 3.765262 2.421938 30 C 5.131749 4.136493 3.768430 2.486131 1.399973 31 C 8.829006 7.727454 6.621135 5.705849 4.230073 32 H 6.300773 7.323054 9.049698 9.458549 10.885551 33 H 5.007822 6.460106 8.795743 8.607175 9.783346 34 H 2.958773 3.073032 4.309337 4.679910 6.007669 35 H 4.901587 5.297788 6.720968 6.269998 6.935799 36 H 1.085128 2.129158 4.479521 3.911484 4.949067 37 H 4.931958 3.482944 1.080086 2.211125 2.943508 38 H 6.288562 4.840781 2.737963 2.738084 2.162527 39 H 8.220283 6.865576 5.071771 4.653483 3.404588 40 H 6.952184 6.157076 5.889960 4.632744 3.404698 41 H 4.482517 3.743051 4.034680 2.678467 2.147336 42 H 2.758342 4.153784 6.486905 6.217227 7.368764 43 H 3.079317 4.114852 6.092307 6.150197 7.438012 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788008 2.425449 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386045 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720808 32 H 11.916823 13.233461 13.607445 12.724201 11.350955 33 H 11.054311 12.178762 12.173419 11.038281 9.790382 34 H 6.978902 8.239944 8.644919 7.892733 6.566199 35 H 8.115159 8.935373 8.728428 7.651887 6.682185 36 H 6.252242 7.321422 7.322286 6.251633 4.964242 37 H 2.923192 4.253369 5.283247 5.303817 4.304276 38 H 1.084307 2.131243 3.384740 3.872154 3.401769 39 H 2.146872 1.083943 2.157154 3.407329 3.871907 40 H 3.872061 3.407473 2.156562 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610638 9.731579 9.776953 8.708704 7.441654 43 H 8.506155 9.732175 10.013871 9.130718 7.814728 31 32 33 34 35 31 C 0.000000 32 H 15.015947 0.000000 33 H 13.462106 4.166288 0.000000 34 H 10.032591 5.508604 6.080811 0.000000 35 H 9.832799 7.932059 7.018357 4.190829 0.000000 36 H 8.640107 6.871137 4.871138 3.968233 5.152885 37 H 6.623091 9.745354 9.773906 5.012575 7.523052 38 H 4.583199 11.782335 11.260448 6.919339 8.556539 39 H 2.675307 14.049701 13.150982 9.044146 9.888423 40 H 2.676165 13.188656 11.224767 8.475698 7.744161 41 H 4.596528 10.717816 8.918634 6.129733 5.927751 42 H 11.084947 5.195146 2.573223 4.783075 6.261051 43 H 11.377333 4.811188 3.529862 4.756750 7.320698 36 37 38 39 40 36 H 0.000000 37 H 5.551780 0.000000 38 H 6.590220 2.280126 0.000000 39 H 8.311038 4.707129 2.454277 0.000000 40 H 6.582402 6.321478 4.956177 4.302433 0.000000 41 H 4.185692 4.775799 4.295742 4.955199 2.475999 42 H 2.492356 7.493161 8.823818 10.686758 8.987152 43 H 3.221967 6.970022 8.510218 10.583708 9.587354 41 42 43 41 H 0.000000 42 H 6.647926 0.000000 43 H 7.215583 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252957 0.0642918 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3160306990 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2818996793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000002 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1843. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3209 3165. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2483. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1884 5. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001614 -0.000000343 0.000000185 2 9 -0.000000013 -0.000002324 -0.000000216 3 9 -0.000001216 0.000001155 -0.000000071 4 8 0.000001917 0.000000723 -0.000000135 5 1 0.000001507 0.000001073 0.000000664 6 7 0.000000640 0.000002383 0.000000237 7 7 0.000000573 0.000001207 0.000000466 8 7 0.000000990 0.000001489 -0.000000392 9 7 0.000000129 0.000000386 0.000000056 10 7 -0.000001843 -0.000001263 0.000000193 11 6 0.000001741 0.000001522 0.000000605 12 6 -0.000000431 0.000002496 -0.000000717 13 6 0.000000814 0.000002057 0.000000081 14 6 0.000000648 -0.000000739 0.000000539 15 6 -0.000000124 0.000000954 0.000000526 16 6 0.000000015 -0.000000765 -0.000000224 17 6 -0.000000646 -0.000002382 -0.000000083 18 6 -0.000001454 -0.000000316 -0.000000089 19 6 -0.000001834 -0.000000746 -0.000000106 20 6 -0.000001434 -0.000000430 -0.000000057 21 6 0.000000041 0.000001408 -0.000001467 22 6 0.000000316 -0.000000116 0.000000212 23 6 0.000001354 -0.000001026 0.000000125 24 6 0.000000386 -0.000000652 -0.000000014 25 6 0.000000043 -0.000000827 -0.000000179 26 6 0.000000370 -0.000001392 0.000000090 27 6 -0.000000054 -0.000001855 0.000000106 28 6 -0.000000897 -0.000000855 0.000000042 29 6 -0.000001237 -0.000000305 -0.000000476 30 6 -0.000000804 -0.000000163 0.000000099 31 6 -0.000001203 -0.000001766 -0.000000813 32 1 0.000001679 0.000001097 0.000000520 33 1 -0.000000598 0.000002277 0.000000284 34 1 0.000000972 -0.000000933 0.000000073 35 1 -0.000002076 -0.000002242 -0.000000417 36 1 -0.000000644 0.000000852 0.000000239 37 1 0.000002124 -0.000000925 -0.000000010 38 1 0.000001324 -0.000000847 0.000000128 39 1 0.000000619 -0.000001467 -0.000000192 40 1 -0.000002197 -0.000000775 -0.000000254 41 1 -0.000001487 -0.000000355 0.000000031 42 1 -0.000000341 0.000002102 0.000000160 43 1 0.000000717 0.000002629 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002629 RMS 0.000001067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000612 RMS 0.000000183 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= -8.82D-11 DEPred=-1.03D-10 R= 8.53D-01 Trust test= 8.53D-01 RLast= 1.94D-04 DXMaxT set to 3.00D-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 0 1 0 Eigenvalues --- 0.00173 0.00256 0.00354 0.00978 0.01090 Eigenvalues --- 0.01255 0.01465 0.01531 0.01624 0.01788 Eigenvalues --- 0.01843 0.01873 0.01913 0.02026 0.02092 Eigenvalues --- 0.02100 0.02151 0.02158 0.02186 0.02188 Eigenvalues --- 0.02197 0.02212 0.02217 0.02231 0.02381 Eigenvalues --- 0.02418 0.02446 0.02484 0.02525 0.02606 Eigenvalues --- 0.02899 0.03255 0.04216 0.04914 0.05212 Eigenvalues --- 0.05350 0.05763 0.06245 0.06587 0.06613 Eigenvalues --- 0.08025 0.08182 0.09307 0.09973 0.12134 Eigenvalues --- 0.12957 0.15388 0.15837 0.15878 0.15947 Eigenvalues --- 0.15998 0.16000 0.16006 0.16078 0.16132 Eigenvalues --- 0.16582 0.17552 0.17641 0.20420 0.20797 Eigenvalues --- 0.21984 0.22355 0.22832 0.22929 0.23723 Eigenvalues --- 0.23839 0.23993 0.24380 0.24543 0.24845 Eigenvalues --- 0.24997 0.25019 0.25741 0.25932 0.27428 Eigenvalues --- 0.28816 0.30045 0.30360 0.31135 0.32239 Eigenvalues --- 0.33183 0.33391 0.34505 0.34702 0.34982 Eigenvalues --- 0.35089 0.35121 0.35235 0.35340 0.35404 Eigenvalues --- 0.35420 0.35440 0.35579 0.35745 0.35887 Eigenvalues --- 0.35986 0.36001 0.37848 0.40320 0.41170 Eigenvalues --- 0.42076 0.42552 0.44023 0.45835 0.46637 Eigenvalues --- 0.46789 0.47885 0.48264 0.49108 0.49922 Eigenvalues --- 0.50356 0.51222 0.51412 0.52268 0.53337 Eigenvalues --- 0.54538 0.56230 0.56723 0.57935 0.60604 Eigenvalues --- 0.64354 0.71112 1.28822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.12015200D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73115199D-03 Quartic linear search produced a step of 0.06689. Iteration 1 RMS(Cart)= 0.00001241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 -0.00000 0.00000 -0.00000 3.29274 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53305 0.00000 -0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 -0.00000 0.00000 0.00000 2.60217 R15 2.19183 0.00000 -0.00000 0.00000 0.00000 2.19183 R16 2.04132 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0.00000 0.00000 2.58404 R35 2.04107 -0.00000 -0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 -0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 -0.00000 0.00000 0.00000 2.64389 R44 2.71239 -0.00000 -0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 -0.00000 -0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 -0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27741 0.00000 -0.00000 -0.00000 -0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 0.00000 -0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12387 -0.00000 0.00000 -0.00000 -0.00000 2.12387 A12 1.92645 0.00000 -0.00000 -0.00000 -0.00000 1.92645 A13 2.21261 0.00000 -0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 -0.00000 0.00000 -0.00000 1.92503 A16 1.88949 0.00000 -0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 -0.00000 0.00000 -0.00000 -0.00000 1.87611 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 -0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 -0.00000 0.00000 -0.00000 2.00622 A23 2.00736 0.00000 -0.00000 0.00000 0.00000 2.00736 A24 2.11506 -0.00000 0.00000 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2.10335 0.00000 -0.00000 0.00000 0.00000 2.10335 A44 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 -0.00000 0.00000 -0.00000 2.02749 A46 2.13129 0.00000 0.00000 0.00000 0.00000 2.13129 A47 1.92780 -0.00000 -0.00000 0.00000 0.00000 1.92780 A48 1.94559 -0.00000 -0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 0.00000 -0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A52 1.93186 -0.00000 -0.00000 0.00000 -0.00000 1.93186 A53 2.10251 0.00000 -0.00000 -0.00000 -0.00000 2.10251 A54 2.24875 -0.00000 0.00000 0.00000 0.00000 2.24875 A55 1.99692 0.00000 -0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 -0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 0.00000 -0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 0.00000 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0.00001 0.00001 -2.99363 D22 1.21643 0.00000 0.00000 0.00001 0.00001 1.21644 D23 2.27303 0.00000 0.00000 0.00001 0.00001 2.27303 D24 0.12053 0.00000 0.00000 0.00000 0.00000 0.12053 D25 -1.95260 -0.00000 0.00000 0.00000 0.00000 -1.95259 D26 -0.00393 0.00000 -0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13094 0.00000 -0.00000 0.00000 0.00000 -3.13094 D28 -0.00265 -0.00000 -0.00000 0.00000 0.00000 -0.00265 D29 -3.13511 -0.00000 -0.00000 -0.00000 -0.00000 -3.13512 D30 1.17440 -0.00000 0.00000 0.00000 0.00000 1.17440 D31 -1.31616 -0.00000 0.00000 0.00000 0.00000 -1.31616 D32 -2.62173 0.00000 0.00000 0.00000 0.00000 -2.62173 D33 -2.99869 0.00000 0.00000 0.00000 0.00000 -2.99869 D34 0.79393 -0.00000 0.00000 0.00000 0.00000 0.79394 D35 -0.51164 0.00000 0.00000 0.00000 0.00001 -0.51164 D36 -0.90097 -0.00000 0.00000 0.00000 0.00000 -0.90097 D37 2.89165 -0.00000 0.00000 0.00000 0.00000 2.89166 D38 1.58608 0.00000 0.00000 0.00000 0.00000 1.58608 D39 -0.03361 -0.00000 -0.00000 -0.00000 -0.00000 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-2.04654 -0.00000 0.00000 -0.00001 -0.00001 -2.04655 D59 -0.22920 0.00000 0.00000 0.00000 0.00000 -0.22920 D60 -2.56898 0.00000 -0.00000 -0.00000 -0.00000 -2.56898 D61 2.28199 0.00000 0.00000 0.00001 0.00001 2.28200 D62 -0.05779 0.00000 -0.00000 0.00000 0.00000 -0.05779 D63 3.13068 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20536 -0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48988 D70 -2.47649 -0.00000 0.00000 -0.00001 -0.00000 -2.47649 D71 -0.25570 0.00000 -0.00000 0.00000 0.00000 -0.25570 D72 2.69895 0.00000 -0.00000 0.00001 0.00000 2.69896 D73 2.78066 -0.00000 -0.00000 0.00000 0.00000 2.78066 D74 -0.25187 -0.00000 -0.00000 0.00000 0.00000 -0.25187 D75 -0.06322 -0.00000 -0.00000 0.00000 -0.00000 -0.06322 D76 3.06198 -0.00000 -0.00000 -0.00000 -0.00001 3.06197 D77 1.27097 0.00000 -0.00000 0.00000 0.00000 1.27098 D78 -1.88702 0.00000 -0.00000 -0.00000 -0.00000 -1.88702 D79 -2.67952 0.00000 -0.00000 0.00001 0.00000 -2.67952 D80 0.44567 -0.00000 -0.00000 0.00000 -0.00000 0.44567 D81 0.00796 0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D83 -3.12178 -0.00000 -0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 0.00000 -0.00000 0.00000 0.00000 0.00988 D85 -2.95340 -0.00000 -0.00000 -0.00000 -0.00001 -2.95341 D86 0.18860 -0.00000 -0.00000 -0.00000 -0.00001 0.18859 D87 0.19854 -0.00000 -0.00000 -0.00001 -0.00001 0.19853 D88 -2.94265 -0.00000 -0.00000 -0.00001 -0.00001 -2.94266 D89 -3.13236 -0.00000 -0.00000 -0.00000 -0.00000 -3.13236 D90 0.02159 -0.00000 -0.00000 -0.00000 -0.00000 0.02159 D91 0.00883 -0.00000 -0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13434 D94 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D95 -0.00686 -0.00000 0.00000 -0.00000 -0.00000 -0.00686 D96 3.13581 0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D98 -3.14014 0.00000 -0.00000 0.00000 0.00000 -3.14014 D99 3.12465 0.00000 0.00000 0.00000 0.00000 3.12465 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 -0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 -0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 -0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 -0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.769626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708099 5.250739 7.303201 2 9 0 -1.091583 8.017527 3.885210 3 9 0 3.926359 9.708379 4.030417 4 8 0 3.114421 5.636637 4.849327 5 1 0 3.289038 5.419097 3.911995 6 7 0 5.231313 7.470076 0.931282 7 7 0 4.367639 6.040601 2.442216 8 7 0 4.965556 7.083303 3.066982 9 7 0 2.060524 7.508349 8.471415 10 7 0 -0.517462 9.401933 15.385871 11 6 0 4.550985 6.321889 1.164595 12 6 0 5.469471 7.922540 2.151276 13 6 0 4.957405 7.164334 4.517644 14 6 0 3.556737 6.923824 5.050511 15 6 0 2.444232 8.031715 4.946891 16 6 0 1.085432 7.559566 4.605746 17 6 0 0.142505 8.435642 4.209704 18 6 0 0.383110 9.855051 4.363968 19 6 0 1.672078 10.260703 4.334318 20 6 0 2.684712 9.396692 4.460493 21 6 0 3.107307 7.546316 6.302349 22 6 0 2.326270 6.878720 7.363700 23 6 0 1.051711 5.472447 8.871411 24 6 0 1.337746 6.723949 9.342313 25 6 0 0.940411 7.282701 10.649317 26 6 0 0.404846 6.470861 11.657064 27 6 0 0.026036 7.010868 12.875460 28 6 0 0.185211 8.382420 13.105096 29 6 0 0.725749 9.203169 12.109285 30 6 0 1.098962 8.652065 10.893507 31 6 0 -0.203371 8.946369 14.366506 32 1 0 4.181055 5.675184 0.382415 33 1 0 5.988362 8.832221 2.413355 34 1 0 0.853044 6.506354 4.692660 35 1 0 -0.451524 10.488814 4.658546 36 1 0 3.749356 8.320809 6.709087 37 1 0 0.490865 4.681440 9.347169 38 1 0 0.289991 5.404097 11.500392 39 1 0 -0.386387 6.375156 13.650516 40 1 0 0.849637 10.264957 12.289402 41 1 0 1.518019 9.281393 10.117666 42 1 0 5.348618 8.135674 4.806476 43 1 0 5.602511 6.381415 4.924245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213061 0.000000 3 F 5.958384 5.297152 0.000000 4 O 2.854497 4.928350 4.231896 0.000000 5 H 3.745396 5.093368 4.337989 0.977961 0.000000 6 N 7.611822 7.000315 4.039498 4.815995 4.106531 7 N 5.596982 5.982773 4.021157 2.743707 1.926109 8 N 5.649324 6.183140 2.983146 2.948949 2.508853 9 N 2.566267 5.588230 5.295653 4.211119 5.163577 10 N 9.354950 11.597904 12.197860 11.763791 12.728011 11 C 6.849222 6.489647 4.480113 4.013794 3.155274 12 C 6.915834 6.786972 3.016883 4.248658 3.757878 13 C 4.688194 6.141512 2.787940 2.416705 2.489200 14 C 3.360251 4.915383 2.988471 1.375852 1.905803 15 C 3.718590 3.691796 2.418229 2.488989 2.934362 16 C 3.604811 2.338439 3.608222 2.806026 3.149409 17 C 4.707910 1.342792 3.996193 4.132292 4.369079 18 C 5.620888 2.404251 3.561936 5.048827 5.322254 19 C 5.823684 3.587667 2.340770 4.871096 5.121920 20 C 5.120907 4.061213 1.350482 3.804452 4.060459 21 C 2.868651 4.867780 3.241456 2.399624 3.204977 22 C 1.742446 5.007844 4.655967 2.913077 3.869327 23 C 1.714434 5.994442 7.045704 4.523151 5.440983 24 C 2.542732 6.111870 6.619968 4.952347 5.915956 25 C 3.989325 7.100853 7.655694 6.409035 7.374319 26 C 4.705666 8.064316 9.002685 7.374483 8.331319 27 C 6.080910 9.115209 10.036129 8.708929 9.670813 28 C 6.766728 9.315023 9.904755 9.180268 10.145351 29 C 6.299616 8.505518 8.704439 8.434032 9.385373 30 C 4.983008 7.370031 7.497465 7.048900 7.999377 31 C 8.197663 10.559793 11.156616 10.608429 11.573045 32 H 7.361585 6.749583 5.444213 4.592657 3.649549 33 H 7.420125 7.277068 2.763042 4.940167 4.602357 34 H 3.020366 2.591756 4.487404 2.427916 2.779502 35 H 6.252648 2.667392 4.491046 6.024615 6.344382 36 H 3.734304 5.612571 3.021912 3.326654 4.056544 37 H 2.446133 6.592922 8.083353 5.293961 6.157518 38 H 4.432941 8.168829 9.356845 7.229671 8.159551 39 H 6.777875 9.927531 11.056964 9.500631 10.452827 40 H 7.123310 8.913457 8.831016 9.050155 9.980681 41 H 4.919707 6.873928 6.560261 6.602131 7.520917 42 H 5.273505 6.506834 2.257984 3.352411 3.524452 43 H 4.701521 6.969029 3.831071 2.598249 2.702382 6 7 8 9 10 6 N 0.000000 7 N 2.252166 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179790 6.620294 6.150429 0.000000 10 N 15.675319 14.237309 13.681906 7.618489 0.000000 11 C 1.354849 1.321006 2.090622 7.810231 15.408456 12 C 1.322811 2.200085 1.340435 7.192818 14.600907 13 C 3.609778 2.432694 1.452947 4.913509 12.373333 14 C 4.480027 2.870687 2.438154 3.779273 11.382433 15 C 4.920200 3.733286 3.284908 3.583770 10.937158 16 C 5.540579 4.214380 4.201188 3.987082 11.053266 17 C 6.129954 5.168365 5.137749 4.764540 11.237258 18 C 6.401289 5.841201 5.510315 5.019148 11.067913 19 C 5.660071 5.353070 4.748580 4.984166 11.299044 20 C 4.759449 4.262515 3.534953 4.476935 11.384982 21 C 5.776294 4.330847 3.759663 2.408743 9.954529 22 C 7.082723 5.393573 5.046729 1.301571 8.877424 23 C 9.192673 7.256220 7.183623 2.307075 7.767969 24 C 9.298495 7.566938 7.257405 1.377009 6.865711 25 C 10.624837 8.980268 8.586814 2.459437 5.389942 26 C 11.804051 10.040033 9.744982 3.737113 4.831753 27 C 13.037222 11.342112 10.982275 4.876704 3.509237 28 C 13.209741 11.690758 11.193889 5.074624 2.595205 29 C 12.175856 10.803583 10.209459 4.229437 3.510142 30 C 10.849855 9.430181 8.869389 2.845913 4.832852 31 C 14.567789 13.096805 12.564556 6.476513 1.159869 32 H 2.150798 2.100268 3.131316 8.560903 16.157612 33 H 2.150605 3.228113 2.128866 7.340343 14.523653 34 H 5.852005 4.199262 4.459647 4.091575 11.162770 35 H 7.436391 6.922648 6.593584 5.452663 10.782447 36 H 6.025194 4.877274 4.034289 2.572556 9.729396 37 H 10.053631 8.034617 8.076668 3.349953 7.730827 38 H 11.848671 9.954039 9.787903 4.091133 5.633082 39 H 13.947627 12.179436 11.880907 5.839057 3.491420 40 H 12.490690 11.277792 10.588520 4.862321 3.493120 41 H 10.072690 8.805430 8.150415 2.479544 5.649043 42 H 3.933689 3.307775 2.068831 4.963554 12.162972 43 H 4.155325 2.793122 2.085135 5.137904 12.490925 11 12 13 14 15 11 C 0.000000 12 C 2.092664 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056008 3.614076 1.517783 0.000000 15 C 4.654855 4.120613 2.693073 1.573476 0.000000 16 C 5.038196 5.037457 3.893089 2.590237 1.478391 17 C 5.759804 5.733844 4.989421 3.827470 2.450418 18 C 6.331699 5.873813 5.309214 4.374396 2.812931 19 C 5.818033 4.965166 4.518239 3.898671 2.437182 20 C 4.878559 3.906468 3.186193 2.687680 1.468869 21 C 5.475394 4.790905 2.598835 1.468530 1.585101 22 C 6.609714 6.175648 3.886448 2.620482 2.680350 23 C 8.506556 8.407127 6.088696 4.793843 4.887824 24 C 8.795546 8.379665 6.047586 4.835642 4.717446 25 C 10.194085 9.650828 7.331280 6.190363 5.944760 26 C 11.282933 10.868202 8.495765 7.333903 7.184830 27 C 12.573553 12.061105 9.705413 8.585060 8.351767 28 C 12.879493 12.170500 9.899591 8.852742 8.472454 29 C 11.946567 11.104272 8.927305 7.939534 7.458242 30 C 10.582907 9.801028 7.599510 6.570242 6.128363 31 C 14.275233 13.507080 11.260965 10.247774 9.827286 32 H 1.080222 3.136797 4.463229 4.872371 5.422567 33 H 3.150749 1.079561 2.876239 4.063173 4.429500 34 H 5.114297 5.456703 4.160450 2.759038 2.218837 35 H 7.388915 6.923175 6.350476 5.378564 3.808659 36 H 5.948082 4.887847 2.756671 2.177049 2.211845 37 H 9.280634 9.331244 7.031291 5.734904 5.865358 38 H 11.217269 10.980689 8.581489 7.387974 7.381972 39 H 13.426790 12.996845 10.610761 9.476779 9.301057 40 H 12.369685 11.384699 9.321365 8.419804 7.838531 41 H 9.905304 8.995767 6.904460 5.948997 5.399674 42 H 4.146003 2.666481 1.086265 2.176918 2.909636 43 H 3.904385 3.175236 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777403 2.384527 1.351618 0.000000 20 C 2.440046 2.729346 2.348783 1.337110 0.000000 21 C 2.639435 3.736324 4.063106 3.647044 2.644790 22 C 3.099926 4.140112 4.651109 4.587258 3.859699 23 C 4.749011 5.598097 6.322285 6.625516 6.125568 24 C 4.816325 5.540953 5.958108 6.140066 5.726258 25 C 6.051648 6.590489 6.814190 7.020189 6.768537 26 C 7.167256 7.706644 8.040054 8.342146 8.096228 27 C 8.355332 8.782874 8.981224 9.285580 9.141794 28 C 8.586410 8.895654 8.866517 9.092044 9.055684 29 C 7.689857 7.958181 7.780250 7.903419 7.898038 30 C 6.381981 6.755359 6.677912 6.777842 6.667289 31 C 9.942670 10.175514 10.060837 10.290266 10.328258 32 H 5.565097 6.211132 6.910025 6.552823 5.720087 33 H 5.519506 6.128474 6.022452 4.935684 3.927277 34 H 1.082042 2.111934 3.397448 3.859322 3.429718 35 H 3.308401 2.183997 1.088598 2.160288 3.326850 36 H 3.478509 4.389701 4.380080 3.703755 2.710566 37 H 5.578370 6.372514 7.184021 7.592899 7.136257 38 H 7.267387 7.897224 8.411196 8.766379 8.440123 39 H 9.239964 9.677512 9.946948 10.301761 10.149771 40 H 8.149436 8.314321 7.949728 7.997486 8.087843 41 H 5.790776 6.124651 5.892550 5.867700 5.777376 42 H 4.306617 5.248784 5.273362 4.272661 2.967536 43 H 4.679047 5.877252 6.294617 5.553845 4.221435 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889279 2.423902 0.000000 24 C 3.612342 2.217215 1.367414 0.000000 25 C 4.864265 3.588745 2.539755 1.475920 0.000000 26 C 6.093675 4.721356 3.029047 2.508472 1.400524 27 C 7.279199 5.973947 4.410346 3.779687 2.421918 28 C 7.450845 6.309428 5.209880 4.270527 2.794738 29 C 6.491340 5.521350 4.950592 3.765263 2.421938 30 C 5.131751 4.136493 3.768431 2.486132 1.399973 31 C 8.829008 7.727455 6.621135 5.705849 4.230073 32 H 6.300769 7.323050 9.049694 9.458546 10.885549 33 H 5.007824 6.460108 8.795743 8.607177 9.783348 34 H 2.958770 3.073029 4.309338 4.679910 6.007672 35 H 4.901599 5.297809 6.721003 6.270037 6.935848 36 H 1.085128 2.129158 4.479520 3.911484 4.949067 37 H 4.931958 3.482944 1.080086 2.211125 2.943508 38 H 6.288563 4.840782 2.737961 2.738084 2.162527 39 H 8.220284 6.865576 5.071770 4.653483 3.404588 40 H 6.952186 6.157077 5.889961 4.632744 3.404698 41 H 4.482519 3.743052 4.034682 2.678467 2.147337 42 H 2.758342 4.153783 6.486901 6.217224 7.368762 43 H 3.079319 4.114851 6.092301 6.150193 7.438007 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386045 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720808 32 H 11.916819 13.233458 13.607444 12.724201 11.350955 33 H 11.054313 12.178765 12.173423 11.038286 9.790387 34 H 6.978902 8.239945 8.644924 7.892740 6.566206 35 H 8.115207 8.935427 8.728490 7.651952 6.682245 36 H 6.252243 7.321422 7.322286 6.251632 4.964242 37 H 2.923190 4.253368 5.283246 5.303818 4.304277 38 H 1.084307 2.131243 3.384740 3.872155 3.401770 39 H 2.146872 1.083943 2.157154 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610635 9.731576 9.776950 8.708701 7.441652 43 H 8.506149 9.732168 10.013864 9.130712 7.814722 31 32 33 34 35 31 C 0.000000 32 H 15.015947 0.000000 33 H 13.462110 4.166288 0.000000 34 H 10.032596 5.508603 6.080820 0.000000 35 H 9.832864 7.932032 7.018356 4.190830 0.000000 36 H 8.640107 6.871133 4.871140 3.968230 5.152899 37 H 6.623090 9.745350 9.773906 5.012578 7.523090 38 H 4.583198 11.782329 11.260449 6.919337 8.556580 39 H 2.675308 14.049697 13.150984 9.044146 9.888475 40 H 2.676166 13.188658 11.224774 8.475706 7.744230 41 H 4.596527 10.717818 8.918640 6.129741 5.927813 42 H 11.084944 5.195145 2.573224 4.783077 6.261055 43 H 11.377326 4.811187 3.529858 4.756751 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590222 2.280121 0.000000 39 H 8.311039 4.707126 2.454277 0.000000 40 H 6.582401 6.321480 4.956178 4.302433 0.000000 41 H 4.185690 4.775801 4.295742 4.955199 2.475999 42 H 2.492356 7.493156 8.823816 10.686755 8.987149 43 H 3.221970 6.970014 8.510213 10.583701 9.587348 41 42 43 41 H 0.000000 42 H 6.647924 0.000000 43 H 7.215578 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252952 0.0642917 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3155499128 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2814189050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000001 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3207. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3335 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1358. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2359 1840. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001569 -0.000000365 0.000000175 2 9 0.000000083 -0.000002348 -0.000000042 3 9 -0.000001271 0.000001137 -0.000000131 4 8 0.000001809 0.000000750 -0.000000112 5 1 0.000001549 0.000000738 0.000000360 6 7 0.000000746 0.000002134 0.000000094 7 7 0.000001363 0.000001198 0.000000397 8 7 0.000000659 0.000001687 0.000000091 9 7 0.000000095 0.000000200 0.000000026 10 7 -0.000001797 -0.000001345 0.000000052 11 6 0.000001136 0.000001719 0.000000451 12 6 -0.000000336 0.000002139 -0.000000449 13 6 0.000000566 0.000002082 -0.000000029 14 6 0.000000546 -0.000000213 0.000000422 15 6 0.000000023 0.000000705 0.000000427 16 6 0.000000020 -0.000000829 -0.000000253 17 6 -0.000000783 -0.000002124 -0.000000326 18 6 -0.000001497 -0.000000675 -0.000000282 19 6 -0.000001747 -0.000000748 -0.000000001 20 6 -0.000001399 -0.000000025 -0.000000003 21 6 0.000000052 0.000001279 -0.000000908 22 6 0.000000427 -0.000000018 0.000000254 23 6 0.000001403 -0.000000833 0.000000013 24 6 0.000000452 -0.000000618 0.000000065 25 6 0.000000078 -0.000000752 -0.000000153 26 6 0.000000504 -0.000001184 0.000000042 27 6 0.000000048 -0.000001369 0.000000064 28 6 -0.000000906 -0.000000935 0.000000053 29 6 -0.000001387 -0.000000645 -0.000000204 30 6 -0.000000930 -0.000000389 0.000000015 31 6 -0.000001236 -0.000001691 -0.000000796 32 1 0.000001696 0.000001118 0.000000343 33 1 -0.000000661 0.000002414 0.000000222 34 1 0.000000944 -0.000001085 0.000000015 35 1 -0.000002017 -0.000002205 -0.000000203 36 1 -0.000000574 0.000000971 0.000000263 37 1 0.000002004 -0.000000989 0.000000022 38 1 0.000001316 -0.000001008 0.000000061 39 1 0.000000574 -0.000001469 -0.000000154 40 1 -0.000002198 -0.000000743 -0.000000229 41 1 -0.000001420 -0.000000328 -0.000000073 42 1 -0.000000331 0.000002168 0.000000162 43 1 0.000000826 0.000002495 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002495 RMS 0.000001031 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 0.000000111 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= -1.09D-11 DEPred=-1.77D-11 R= 6.17D-01 Trust test= 6.17D-01 RLast= 4.56D-05 DXMaxT set to 3.00D-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 0 1 0 Eigenvalues --- 0.00162 0.00256 0.00377 0.00960 0.01097 Eigenvalues --- 0.01268 0.01464 0.01520 0.01613 0.01789 Eigenvalues --- 0.01847 0.01880 0.01904 0.02025 0.02095 Eigenvalues --- 0.02101 0.02151 0.02157 0.02179 0.02187 Eigenvalues --- 0.02190 0.02212 0.02217 0.02235 0.02369 Eigenvalues --- 0.02402 0.02450 0.02473 0.02524 0.02606 Eigenvalues --- 0.02805 0.03248 0.04379 0.04971 0.05252 Eigenvalues --- 0.05324 0.05783 0.06257 0.06605 0.06672 Eigenvalues --- 0.08027 0.08094 0.09309 0.10050 0.12113 Eigenvalues --- 0.12933 0.15506 0.15843 0.15877 0.15947 Eigenvalues --- 0.15999 0.16000 0.16006 0.16081 0.16125 Eigenvalues --- 0.16565 0.17567 0.17682 0.20444 0.20765 Eigenvalues --- 0.21983 0.22352 0.22811 0.22923 0.23746 Eigenvalues --- 0.23857 0.23987 0.24372 0.24590 0.24868 Eigenvalues --- 0.24984 0.25025 0.25625 0.25939 0.27556 Eigenvalues --- 0.28868 0.29991 0.30372 0.31246 0.32300 Eigenvalues --- 0.33222 0.33709 0.34518 0.34715 0.34987 Eigenvalues --- 0.35088 0.35114 0.35241 0.35339 0.35402 Eigenvalues --- 0.35424 0.35442 0.35577 0.35744 0.35895 Eigenvalues --- 0.35993 0.36009 0.37949 0.40463 0.40896 Eigenvalues --- 0.42040 0.42544 0.44148 0.45840 0.46562 Eigenvalues --- 0.46691 0.47877 0.48219 0.49020 0.49890 Eigenvalues --- 0.50419 0.50870 0.51265 0.52367 0.53202 Eigenvalues --- 0.54654 0.56254 0.56772 0.57951 0.60603 Eigenvalues --- 0.64346 0.71531 1.28702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.11173525D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62353518D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 0.00000 0.00000 3.29274 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00000 -0.00000 2.97343 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79375 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99541 -0.00000 0.00000 -0.00000 -0.00000 2.99541 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79153 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12387 -0.00000 0.00000 -0.00000 -0.00000 2.12387 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87611 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00736 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A26 2.02659 -0.00000 0.00000 0.00000 0.00000 2.02659 A27 2.16561 0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A30 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 -0.00000 -0.00000 2.08256 A33 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A34 2.10833 0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 -0.00000 0.00000 -0.00000 -0.00000 2.07570 A36 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 A39 2.16805 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00001 0.00001 2.12496 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00001 -0.00001 2.10334 A44 2.19285 -0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13129 -0.00000 0.00000 -0.00000 -0.00000 2.13129 A47 1.92780 0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24875 -0.00000 0.00000 0.00000 0.00000 2.24875 A55 1.99692 0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A68 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12271 -0.00000 0.00000 -0.00000 -0.00000 3.12271 D5 -0.84997 -0.00000 0.00000 -0.00000 -0.00000 -0.84997 D6 1.68292 -0.00000 0.00000 -0.00000 -0.00000 1.68292 D7 2.90551 -0.00000 0.00000 -0.00000 -0.00000 2.90551 D8 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D9 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D10 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D11 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D13 3.11875 -0.00000 0.00000 -0.00000 -0.00000 3.11875 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13679 -0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D17 3.13467 0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12068 D19 0.01826 0.00000 0.00000 0.00000 0.00000 0.01826 D20 -0.84113 0.00000 0.00000 0.00000 0.00000 -0.84112 D21 -2.99363 0.00000 0.00000 0.00000 0.00000 -2.99362 D22 1.21644 -0.00000 0.00000 0.00000 0.00000 1.21644 D23 2.27303 0.00000 0.00000 0.00000 0.00000 2.27303 D24 0.12053 0.00000 0.00000 0.00000 0.00000 0.12053 D25 -1.95259 -0.00000 0.00000 0.00000 0.00000 -1.95259 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13094 -0.00000 0.00000 -0.00001 -0.00001 -3.13095 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13511 D30 1.17440 -0.00000 0.00000 -0.00000 -0.00000 1.17440 D31 -1.31616 -0.00000 0.00000 -0.00001 -0.00001 -1.31616 D32 -2.62173 0.00000 0.00000 -0.00000 -0.00000 -2.62173 D33 -2.99869 -0.00000 0.00000 -0.00001 -0.00001 -2.99869 D34 0.79394 -0.00000 0.00000 -0.00001 -0.00001 0.79393 D35 -0.51164 0.00000 0.00000 -0.00001 -0.00001 -0.51164 D36 -0.90097 -0.00000 0.00000 -0.00001 -0.00001 -0.90097 D37 2.89166 -0.00000 0.00000 -0.00001 -0.00001 2.89165 D38 1.58608 0.00000 0.00000 -0.00001 -0.00001 1.58608 D39 -0.03361 -0.00000 0.00000 0.00000 0.00000 -0.03361 D40 -2.58405 0.00000 0.00000 -0.00000 -0.00000 -2.58405 D41 2.44632 -0.00000 0.00000 0.00000 0.00000 2.44633 D42 -0.10412 0.00000 0.00000 0.00000 0.00000 -0.10412 D43 0.07994 -0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67475 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 -0.00000 0.00000 -0.00000 -0.00000 -2.39599 D46 0.19882 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 -0.00002 -0.00002 -2.88750 D48 0.27080 -0.00000 0.00000 -0.00001 -0.00001 0.27079 D49 -0.26607 -0.00000 0.00000 -0.00001 -0.00001 -0.26609 D50 2.89221 -0.00000 0.00000 -0.00001 -0.00001 2.89220 D51 2.29320 -0.00000 0.00000 -0.00002 -0.00002 2.29317 D52 -0.83171 0.00000 0.00000 -0.00002 -0.00002 -0.83172 D53 0.04287 0.00000 0.00000 0.00002 0.00002 0.04289 D54 3.07869 0.00000 0.00000 0.00002 0.00002 3.07871 D55 -2.52966 0.00000 0.00000 0.00002 0.00002 -2.52964 D56 0.50616 0.00000 0.00000 0.00002 0.00002 0.50618 D57 1.20081 0.00000 0.00000 0.00003 0.00003 1.20084 D58 -2.04655 0.00000 0.00000 0.00002 0.00002 -2.04653 D59 -0.22920 -0.00000 0.00000 0.00000 0.00000 -0.22919 D60 -2.56898 0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 -0.00000 -0.00000 2.28199 D62 -0.05779 0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13068 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20536 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00001 0.00001 0.47431 D69 0.48988 -0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00001 0.00001 -2.47648 D71 -0.25570 0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00001 -0.00001 2.69895 D73 2.78066 -0.00000 0.00000 -0.00001 -0.00001 2.78065 D74 -0.25187 -0.00000 0.00000 -0.00001 -0.00001 -0.25188 D75 -0.06322 -0.00000 0.00000 -0.00001 -0.00001 -0.06323 D76 3.06197 0.00000 0.00000 -0.00000 -0.00000 3.06197 D77 1.27098 0.00000 0.00000 -0.00001 -0.00001 1.27097 D78 -1.88702 0.00000 0.00000 -0.00000 -0.00000 -1.88702 D79 -2.67952 -0.00000 0.00000 -0.00001 -0.00001 -2.67953 D80 0.44567 0.00000 0.00000 -0.00000 -0.00000 0.44567 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D83 -3.12179 0.00000 0.00000 0.00000 0.00000 -3.12178 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95341 -0.00000 0.00000 -0.00001 -0.00001 -2.95341 D86 0.18859 -0.00000 0.00000 -0.00000 -0.00000 0.18859 D87 0.19853 -0.00000 0.00000 -0.00000 -0.00000 0.19852 D88 -2.94266 0.00000 0.00000 0.00000 0.00000 -2.94266 D89 -3.13236 0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02159 0.00000 0.00000 0.00000 0.00000 0.02159 D91 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D94 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00686 -0.00000 0.00000 -0.00000 -0.00000 -0.00686 D96 3.13581 0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 0.00000 0.00000 0.00000 3.12465 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 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 0.000018 0.000004 NO Predicted change in Energy=-1.565941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708100 5.250738 7.303196 2 9 0 -1.091593 8.017527 3.885254 3 9 0 3.926345 9.708379 4.030390 4 8 0 3.114431 5.636634 4.849323 5 1 0 3.289044 5.419095 3.911989 6 7 0 5.231314 7.470074 0.931274 7 7 0 4.367646 6.040600 2.442212 8 7 0 4.965560 7.083305 3.066975 9 7 0 2.060537 7.508343 8.471415 10 7 0 -0.517482 9.401946 15.385853 11 6 0 4.550990 6.321885 1.164590 12 6 0 5.469472 7.922541 2.151266 13 6 0 4.957410 7.164340 4.517637 14 6 0 3.556743 6.923822 5.050506 15 6 0 2.444237 8.031709 4.946891 16 6 0 1.085434 7.559561 4.605753 17 6 0 0.142499 8.435640 4.209736 18 6 0 0.383103 9.855049 4.364017 19 6 0 1.672070 10.260698 4.334351 20 6 0 2.684709 9.396690 4.460496 21 6 0 3.107315 7.546312 6.302347 22 6 0 2.326280 6.878715 7.363699 23 6 0 1.051710 5.472447 8.871406 24 6 0 1.337752 6.723947 9.342311 25 6 0 0.940414 7.282700 10.649313 26 6 0 0.404835 6.470864 11.657056 27 6 0 0.026020 7.010875 12.875449 28 6 0 0.185204 8.382426 13.105086 29 6 0 0.725756 9.203170 12.109279 30 6 0 1.098975 8.652063 10.893504 31 6 0 -0.203385 8.946378 14.366492 32 1 0 4.181061 5.675177 0.382412 33 1 0 5.988361 8.832223 2.413343 34 1 0 0.853051 6.506346 4.692655 35 1 0 -0.451526 10.488805 4.658623 36 1 0 3.749364 8.320805 6.709086 37 1 0 0.490858 4.681443 9.347161 38 1 0 0.289972 5.404102 11.500383 39 1 0 -0.386415 6.375167 13.650501 40 1 0 0.849651 10.264957 12.289396 41 1 0 1.518042 9.281388 10.117666 42 1 0 5.348616 8.135683 4.806466 43 1 0 5.602521 6.381427 4.924241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213035 0.000000 3 F 5.958392 5.297145 0.000000 4 O 2.854502 4.928359 4.231898 0.000000 5 H 3.745399 5.093383 4.337986 0.977961 0.000000 6 N 7.611826 7.000347 4.039490 4.815995 4.106530 7 N 5.596985 5.982801 4.021152 2.743705 1.926109 8 N 5.649330 6.183160 2.983145 2.948949 2.508854 9 N 2.566267 5.588208 5.295668 4.211121 5.163579 10 N 9.354949 11.597845 12.197870 11.763793 12.728012 11 C 6.849224 6.489681 4.480104 4.013792 3.155272 12 C 6.915839 6.786995 3.016880 4.248658 3.757878 13 C 4.688201 6.141520 2.787945 2.416706 2.489203 14 C 3.360254 4.915387 2.988477 1.375852 1.905803 15 C 3.718585 3.691797 2.418231 2.488989 2.934361 16 C 3.604799 2.338439 3.608218 2.806030 3.149413 17 C 4.707887 1.342792 3.996189 4.132298 4.369089 18 C 5.620860 2.404252 3.561935 5.048831 5.322265 19 C 5.823662 3.587665 2.340770 4.871095 5.121925 20 C 5.120901 4.061213 1.350482 3.804453 4.060460 21 C 2.868652 4.867773 3.241470 2.399625 3.204978 22 C 1.742446 5.007827 4.655980 2.913080 3.869328 23 C 1.714434 5.994406 7.045714 4.523155 5.440986 24 C 2.542732 6.111836 6.619981 4.952350 5.915958 25 C 3.989324 7.100812 7.655706 6.409038 7.374322 26 C 4.705667 8.064265 9.002697 7.374488 8.331323 27 C 6.080910 9.115153 10.036141 8.708933 9.670817 28 C 6.766728 9.314970 9.904766 9.180271 10.145352 29 C 6.299615 8.505474 8.704449 8.434033 9.385373 30 C 4.983007 7.369993 7.497477 7.048901 7.999377 31 C 8.197662 10.559736 11.156626 10.608431 11.573046 32 H 7.361585 6.749621 5.444203 4.592654 3.649546 33 H 7.420131 7.277087 2.763042 4.940168 4.602357 34 H 3.020362 2.591757 4.487398 2.427918 2.779500 35 H 6.252607 2.667395 4.491046 6.024614 6.344390 36 H 3.734306 5.612563 3.021935 3.326654 4.056545 37 H 2.446133 6.592878 8.083360 5.293966 6.157522 38 H 4.432943 8.168776 9.356858 7.229678 8.159557 39 H 6.777876 9.927471 11.056976 9.500636 10.452831 40 H 7.123308 8.913416 8.831025 9.050155 9.980680 41 H 4.919705 6.873901 6.560272 6.602131 7.520916 42 H 5.273512 6.506834 2.257990 3.352412 3.524453 43 H 4.701533 6.969038 3.831076 2.598254 2.702390 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179794 6.620295 6.150430 0.000000 10 N 15.675320 14.237309 13.681908 7.618488 0.000000 11 C 1.354849 1.321006 2.090621 7.810232 15.408456 12 C 1.322811 2.200085 1.340435 7.192821 14.600909 13 C 3.609778 2.432694 1.452947 4.913509 12.373336 14 C 4.480029 2.870687 2.438155 3.779274 11.382434 15 C 4.920206 3.733288 3.284910 3.583769 10.937150 16 C 5.540590 4.214389 4.201195 3.987078 11.053248 17 C 6.129982 5.168388 5.137766 4.764520 11.237211 18 C 6.401327 5.841227 5.510336 5.019116 11.067847 19 C 5.660101 5.353088 4.748595 4.984141 11.298995 20 C 4.759460 4.262522 3.534959 4.476931 11.384967 21 C 5.776297 4.330848 3.759665 2.408743 9.954528 22 C 7.082727 5.393574 5.046731 1.301571 8.877423 23 C 9.192677 7.256223 7.183628 2.307076 7.767969 24 C 9.298498 7.566940 7.257408 1.377009 6.865710 25 C 10.624840 8.980269 8.586817 2.459437 5.389942 26 C 11.804056 10.040037 9.744988 3.737114 4.831753 27 C 13.037227 11.342115 10.982280 4.876705 3.509237 28 C 13.209743 11.690759 11.193891 5.074623 2.595205 29 C 12.175856 10.803582 10.209458 4.229436 3.510141 30 C 10.849856 9.430180 8.869388 2.845912 4.832852 31 C 14.567790 13.096805 12.564558 6.476513 1.159869 32 H 2.150799 2.100267 3.131316 8.560904 16.157610 33 H 2.150605 3.228113 2.128866 7.340347 14.523656 34 H 5.852004 4.199261 4.459647 4.091582 11.162766 35 H 7.436434 6.922675 6.593603 5.452613 10.782350 36 H 6.025200 4.877275 4.034292 2.572554 9.729395 37 H 10.053634 8.034620 8.076673 3.349953 7.730827 38 H 11.848678 9.954045 9.787912 4.091134 5.633082 39 H 13.947632 12.179440 11.880914 5.839057 3.491420 40 H 12.490689 11.277789 10.588517 4.862319 3.493120 41 H 10.072689 8.805427 8.150411 2.479543 5.649043 42 H 3.933689 3.307774 2.068831 4.963554 12.162974 43 H 4.155326 2.793124 2.085135 5.137902 12.490929 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056008 3.614078 1.517783 0.000000 15 C 4.654859 4.120617 2.693070 1.573474 0.000000 16 C 5.038206 5.037464 3.893092 2.590239 1.478393 17 C 5.759832 5.733865 4.989426 3.827473 2.450419 18 C 6.331734 5.873840 5.309218 4.374397 2.812931 19 C 5.818059 4.965188 4.518239 3.898668 2.437178 20 C 4.878568 3.906477 3.186192 2.687681 1.468870 21 C 5.475396 4.790908 2.598834 1.468531 1.585100 22 C 6.609716 6.175652 3.886450 2.620483 2.680349 23 C 8.506558 8.407132 6.088703 4.793846 4.887819 24 C 8.795548 8.379669 6.047589 4.835644 4.717442 25 C 10.194087 9.650832 7.331283 6.190364 5.944755 26 C 11.282936 10.868208 8.495772 7.333907 7.184824 27 C 12.573555 12.061111 9.705420 8.585063 8.351760 28 C 12.879494 12.170503 9.899594 8.852743 8.472447 29 C 11.946566 11.104272 8.927303 7.939533 7.458236 30 C 10.582907 9.801029 7.599508 6.570241 6.128358 31 C 14.275232 13.507082 11.260968 10.247774 9.827278 32 H 1.080222 3.136797 4.463228 4.872370 5.422571 33 H 3.150749 1.079561 2.876239 4.063175 4.429504 34 H 5.114296 5.456703 4.160450 2.759039 2.218838 35 H 7.388955 6.923205 6.350475 5.378559 3.808656 36 H 5.948085 4.887852 2.756670 2.177050 2.211846 37 H 9.280636 9.331250 7.031299 5.734908 5.865352 38 H 11.217273 10.980698 8.581501 7.387981 7.381966 39 H 13.426793 12.996852 10.610771 9.476783 9.301050 40 H 12.369683 11.384697 9.321360 8.419802 7.838525 41 H 9.905302 8.995765 6.904453 5.948994 5.399671 42 H 4.146002 2.666481 1.086265 2.176917 2.909630 43 H 3.904387 3.175236 1.092908 2.120223 3.563525 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384524 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639434 3.736316 4.063092 3.647030 2.644788 22 C 3.099922 4.140096 4.651085 4.587238 3.859696 23 C 4.748998 5.598066 6.322246 6.625486 6.125561 24 C 4.816315 5.540924 5.958067 6.140036 5.726252 25 C 6.051637 6.590455 6.814141 7.020153 6.768528 26 C 7.167241 7.706603 8.040000 8.342106 8.096218 27 C 8.355315 8.782830 8.981164 9.285537 9.141781 28 C 8.586395 8.895611 8.866457 9.092000 9.055671 29 C 7.689845 7.958144 7.780195 7.903378 7.898026 30 C 6.381972 6.755327 6.677863 6.777805 6.667279 31 C 9.942652 10.175469 10.060773 10.290219 10.328243 32 H 5.565107 6.211163 6.910064 6.552851 5.720096 33 H 5.519513 6.128492 6.022476 4.935705 3.927286 34 H 1.082042 2.111935 3.397449 3.859318 3.429716 35 H 3.308400 2.183999 1.088598 2.160288 3.326851 36 H 3.478509 4.389694 4.380064 3.703742 2.710567 37 H 5.578354 6.372479 7.183978 7.592866 7.136248 38 H 7.267371 7.897183 8.411143 8.766341 8.440114 39 H 9.239945 9.677465 9.946885 10.301716 10.149758 40 H 8.149426 8.314287 7.949675 7.997446 8.087830 41 H 5.790771 6.124626 5.892509 5.867667 5.777368 42 H 4.306614 5.248782 5.273357 4.272654 2.967530 43 H 4.679051 5.877257 6.294619 5.553842 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612342 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539755 1.475920 0.000000 26 C 6.093677 4.721357 3.029047 2.508472 1.400524 27 C 7.279200 5.973948 4.410347 3.779687 2.421918 28 C 7.450844 6.309428 5.209880 4.270527 2.794738 29 C 6.491337 5.521350 4.950592 3.765263 2.421938 30 C 5.131749 4.136492 3.768431 2.486131 1.399973 31 C 8.829006 7.727454 6.621135 5.705848 4.230073 32 H 6.300770 7.323051 9.049694 9.458546 10.885549 33 H 5.007828 6.460112 8.795749 8.607182 9.783353 34 H 2.958774 3.073034 4.309336 4.679913 6.007673 35 H 4.901576 5.297773 6.720946 6.269976 6.935775 36 H 1.085128 2.129157 4.479521 3.911483 4.949066 37 H 4.931959 3.482945 1.080086 2.211125 2.943508 38 H 6.288567 4.840784 2.737962 2.738085 2.162528 39 H 8.220286 6.865578 5.071770 4.653483 3.404588 40 H 6.952183 6.157075 5.889961 4.632744 3.404698 41 H 4.482515 3.743050 4.034682 2.678467 2.147337 42 H 2.758341 4.153784 6.486907 6.217227 7.368764 43 H 3.079316 4.114852 6.092311 6.150196 7.438010 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916820 13.233458 13.607443 12.724200 11.350954 33 H 11.054320 12.178772 12.173426 11.038287 9.790387 34 H 6.978899 8.239942 8.644922 7.892742 6.566210 35 H 8.115126 8.935339 8.728401 7.651870 6.682172 36 H 6.252245 7.321424 7.322285 6.251628 4.964237 37 H 2.923190 4.253368 5.283247 5.303818 4.304278 38 H 1.084307 2.131243 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157154 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610643 9.731583 9.776952 8.708699 7.441648 43 H 8.506159 9.732178 10.013868 9.130709 7.814719 31 32 33 34 35 31 C 0.000000 32 H 15.015945 0.000000 33 H 13.462114 4.166288 0.000000 34 H 10.032593 5.508601 6.080820 0.000000 35 H 9.832770 7.932078 7.018382 4.190830 0.000000 36 H 8.640106 6.871136 4.871146 3.968234 5.152873 37 H 6.623090 9.745349 9.773912 5.012573 7.523027 38 H 4.583197 11.782331 11.260459 6.919332 8.556500 39 H 2.675307 14.049697 13.150992 9.044141 9.888383 40 H 2.676165 13.188656 11.224771 8.475709 7.744151 41 H 4.596527 10.717817 8.918637 6.129749 5.927749 42 H 11.084946 5.195144 2.573223 4.783074 6.261045 43 H 11.377330 4.811189 3.529856 4.756754 7.320697 36 37 38 39 40 36 H 0.000000 37 H 5.551780 0.000000 38 H 6.590226 2.280122 0.000000 39 H 8.311042 4.707126 2.454276 0.000000 40 H 6.582396 6.321480 4.956178 4.302434 0.000000 41 H 4.185683 4.775801 4.295743 4.955199 2.475998 42 H 2.492356 7.493164 8.823828 10.686765 8.987143 43 H 3.221964 6.970027 8.510229 10.583715 9.587341 41 42 43 41 H 0.000000 42 H 6.647915 0.000000 43 H 7.215567 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252958 0.0642918 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3160708870 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2819398653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000010 -0.000011 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2247 2164. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1953 1830. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001773 -0.000000384 0.000000093 2 9 -0.000000104 -0.000002457 -0.000000276 3 9 -0.000001295 0.000001168 0.000000031 4 8 0.000001729 0.000000699 0.000000034 5 1 0.000001657 0.000000769 0.000000352 6 7 0.000000529 0.000002023 0.000000267 7 7 0.000001106 0.000001282 0.000000169 8 7 0.000000676 0.000001774 0.000000247 9 7 -0.000000044 0.000000120 -0.000000123 10 7 -0.000001679 -0.000001512 -0.000000172 11 6 0.000001257 0.000001489 0.000000285 12 6 -0.000000069 0.000002207 -0.000000292 13 6 0.000000498 0.000002069 0.000000102 14 6 0.000000465 0.000000067 0.000000418 15 6 -0.000000293 0.000000721 0.000000050 16 6 0.000000207 -0.000000893 0.000000106 17 6 -0.000000598 -0.000001845 -0.000000044 18 6 -0.000001405 -0.000001306 -0.000000263 19 6 -0.000001721 -0.000000319 -0.000000359 20 6 -0.000001388 -0.000000172 0.000000187 21 6 0.000000217 0.000000865 -0.000000549 22 6 0.000000208 0.000000097 0.000000148 23 6 0.000001465 -0.000000747 0.000000010 24 6 0.000000456 -0.000000476 0.000000038 25 6 -0.000000008 -0.000000725 -0.000000075 26 6 0.000000561 -0.000001075 -0.000000089 27 6 0.000000100 -0.000001514 -0.000000045 28 6 -0.000000825 -0.000001105 -0.000000173 29 6 -0.000001346 -0.000000593 -0.000000356 30 6 -0.000000947 -0.000000535 -0.000000095 31 6 -0.000001472 -0.000001279 -0.000000027 32 1 0.000001692 0.000001124 0.000000274 33 1 -0.000000654 0.000002452 0.000000196 34 1 0.000000894 -0.000000951 0.000000049 35 1 -0.000002075 -0.000002018 -0.000000460 36 1 -0.000000560 0.000001032 0.000000147 37 1 0.000002070 -0.000001068 0.000000079 38 1 0.000001365 -0.000001056 0.000000057 39 1 0.000000586 -0.000001494 -0.000000041 40 1 -0.000002209 -0.000000690 -0.000000184 41 1 -0.000001426 -0.000000323 -0.000000092 42 1 -0.000000304 0.000002189 0.000000162 43 1 0.000000914 0.000002391 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002457 RMS 0.000001018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000139 Search for a local minimum. Step number 27 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 27 DE= -1.73D-11 DEPred=-1.57D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.78D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00166 0.00264 0.00277 0.00960 0.01100 Eigenvalues --- 0.01257 0.01485 0.01570 0.01605 0.01798 Eigenvalues --- 0.01851 0.01873 0.01940 0.02015 0.02092 Eigenvalues --- 0.02099 0.02150 0.02154 0.02161 0.02188 Eigenvalues --- 0.02191 0.02212 0.02217 0.02231 0.02376 Eigenvalues --- 0.02437 0.02466 0.02514 0.02545 0.02600 Eigenvalues --- 0.03076 0.03243 0.04215 0.05006 0.05311 Eigenvalues --- 0.05384 0.05775 0.06323 0.06608 0.06653 Eigenvalues --- 0.07937 0.08081 0.09279 0.10062 0.12159 Eigenvalues --- 0.12953 0.15531 0.15858 0.15897 0.15947 Eigenvalues --- 0.15999 0.16001 0.16007 0.16071 0.16123 Eigenvalues --- 0.16549 0.17587 0.17674 0.20605 0.20878 Eigenvalues --- 0.21986 0.22441 0.22830 0.22933 0.23741 Eigenvalues --- 0.23891 0.24020 0.24412 0.24514 0.24889 Eigenvalues --- 0.24997 0.25078 0.25834 0.25952 0.27741 Eigenvalues --- 0.28901 0.30093 0.30401 0.31236 0.32209 Eigenvalues --- 0.33245 0.33845 0.34528 0.34709 0.34991 Eigenvalues --- 0.35097 0.35107 0.35253 0.35343 0.35402 Eigenvalues --- 0.35425 0.35446 0.35577 0.35749 0.35899 Eigenvalues --- 0.36000 0.36017 0.37984 0.40454 0.40687 Eigenvalues --- 0.42017 0.42543 0.44181 0.45848 0.46543 Eigenvalues --- 0.46715 0.47909 0.48254 0.48944 0.49993 Eigenvalues --- 0.50480 0.50984 0.51260 0.52430 0.53246 Eigenvalues --- 0.54764 0.56286 0.56824 0.57917 0.60523 Eigenvalues --- 0.64345 0.71184 1.28632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.91418240D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27039 0.72961 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 -0.00000 -0.00000 -0.00000 -0.00000 3.29274 R2 3.23981 -0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 -0.00000 0.00000 -0.00000 2.74567 R13 2.45961 0.00000 -0.00000 0.00000 -0.00000 2.45961 R14 2.60217 0.00000 -0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 -0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97343 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99541 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73613 0.00000 -0.00000 0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 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1.79411 -0.00000 0.00000 -0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 0.00000 1.79353 A5 1.91005 0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 -0.00000 -0.00000 -0.00000 2.09547 A7 2.27741 0.00000 -0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 -0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 0.00000 -0.00000 0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 -0.00000 0.00000 0.00000 2.15871 A11 2.12387 -0.00000 0.00000 -0.00000 -0.00000 2.12387 A12 1.92645 0.00000 -0.00000 0.00000 -0.00000 1.92645 A13 2.21262 0.00000 -0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 -0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 -0.00000 0.00000 -0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 0.00000 1.96135 A19 1.87611 -0.00000 -0.00000 -0.00000 -0.00000 1.87611 A20 1.90611 0.00000 0.00000 -0.00000 0.00000 1.90611 A21 1.97533 -0.00000 -0.00000 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3.14144 A77 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.13316 -0.00000 -0.00001 0.00000 -0.00001 3.13315 D3 -0.00817 0.00000 -0.00000 -0.00000 -0.00000 -0.00817 D4 3.12271 0.00000 0.00000 -0.00000 0.00000 3.12271 D5 -0.84997 0.00000 0.00000 -0.00000 0.00000 -0.84997 D6 1.68292 -0.00000 0.00000 -0.00000 -0.00000 1.68292 D7 2.90551 0.00000 0.00000 -0.00000 -0.00000 2.90551 D8 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D9 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D10 0.00710 0.00000 -0.00000 0.00000 0.00000 0.00711 D11 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 D13 3.11875 0.00000 0.00000 -0.00000 -0.00000 3.11875 D14 0.00553 -0.00000 -0.00000 0.00000 -0.00000 0.00553 D15 -3.13679 0.00000 -0.00000 0.00000 0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D17 3.13467 0.00000 -0.00000 0.00000 -0.00000 3.13467 D18 -3.12068 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-0.00002 3.07870 D55 -2.52964 -0.00000 -0.00001 0.00000 -0.00001 -2.52965 D56 0.50618 -0.00000 -0.00001 0.00000 -0.00001 0.50617 D57 1.20084 -0.00000 -0.00002 -0.00000 -0.00002 1.20082 D58 -2.04653 -0.00000 -0.00002 -0.00000 -0.00002 -2.04655 D59 -0.22919 0.00000 -0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 0.00000 -0.00000 -0.00000 -0.00000 -2.56898 D61 2.28199 0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05779 D63 3.13068 -0.00000 -0.00000 0.00000 -0.00000 3.13068 D64 -0.20536 0.00000 -0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 -0.00000 0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 -0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 -0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 -0.00001 0.00000 -0.00001 0.47431 D69 0.48988 -0.00000 -0.00000 -0.00000 -0.00000 0.48988 D70 -2.47648 -0.00000 -0.00001 0.00000 -0.00001 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69895 0.00000 0.00001 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0.00883 -0.00000 -0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 0.00000 0.00000 -0.00000 0.00000 -3.12041 D93 3.13434 0.00000 0.00000 -0.00000 0.00000 3.13434 D94 -0.00618 0.00000 0.00000 -0.00000 0.00000 -0.00618 D95 -0.00686 0.00000 0.00000 -0.00000 -0.00000 -0.00686 D96 3.13581 -0.00000 -0.00000 0.00000 -0.00000 3.13581 D97 -0.00479 0.00000 -0.00000 0.00000 0.00000 -0.00479 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12465 -0.00000 -0.00000 0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 -0.00000 0.00000 -0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 -0.00000 0.00000 -0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00422 D105 0.00327 -0.00000 -0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 -0.00000 0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.447519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708104 5.250737 7.303202 2 9 0 -1.091584 8.017529 3.885225 3 9 0 3.926358 9.708378 4.030409 4 8 0 3.114425 5.636636 4.849326 5 1 0 3.289038 5.419097 3.911992 6 7 0 5.231308 7.470077 0.931278 7 7 0 4.367638 6.040602 2.442214 8 7 0 4.965557 7.083303 3.066978 9 7 0 2.060529 7.508347 8.471415 10 7 0 -0.517474 9.401939 15.385862 11 6 0 4.550980 6.321890 1.164592 12 6 0 5.469469 7.922541 2.151271 13 6 0 4.957408 7.164335 4.517641 14 6 0 3.556741 6.923822 5.050510 15 6 0 2.444236 8.031714 4.946894 16 6 0 1.085435 7.559566 4.605751 17 6 0 0.142505 8.435643 4.209715 18 6 0 0.383111 9.855052 4.363983 19 6 0 1.672079 10.260702 4.334329 20 6 0 2.684714 9.396691 4.460496 21 6 0 3.107312 7.546314 6.302349 22 6 0 2.326276 6.878717 7.363701 23 6 0 1.051714 5.472446 8.871411 24 6 0 1.337750 6.723947 9.342313 25 6 0 0.940412 7.282700 10.649316 26 6 0 0.404844 6.470861 11.657062 27 6 0 0.026031 7.010870 12.875457 28 6 0 0.185206 8.382423 13.105091 29 6 0 0.725747 9.203170 12.109281 30 6 0 1.098964 8.652064 10.893505 31 6 0 -0.203380 8.946372 14.366499 32 1 0 4.181048 5.675185 0.382414 33 1 0 5.988361 8.832221 2.413349 34 1 0 0.853048 6.506353 4.692663 35 1 0 -0.451522 10.488813 4.658569 36 1 0 3.749363 8.320805 6.709088 37 1 0 0.490867 4.681439 9.347169 38 1 0 0.289989 5.404098 11.500391 39 1 0 -0.386394 6.375159 13.650512 40 1 0 0.849634 10.264958 12.289397 41 1 0 1.518023 9.281391 10.117665 42 1 0 5.348619 8.135676 4.806472 43 1 0 5.602516 6.381418 4.924242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213056 0.000000 3 F 5.958388 5.297149 0.000000 4 O 2.854499 4.928352 4.231896 0.000000 5 H 3.745397 5.093370 4.337987 0.977961 0.000000 6 N 7.611823 7.000319 4.039493 4.815994 4.106530 7 N 5.596982 5.982778 4.021153 2.743705 1.926108 8 N 5.649326 6.183143 2.983144 2.948949 2.508854 9 N 2.566267 5.588222 5.295658 4.211120 5.163578 10 N 9.354949 11.597881 12.197863 11.763792 12.728011 11 C 6.849222 6.489651 4.480107 4.013792 3.155272 12 C 6.915836 6.786975 3.016880 4.248658 3.757878 13 C 4.688196 6.141514 2.787940 2.416706 2.489202 14 C 3.360251 4.915385 2.988473 1.375851 1.905803 15 C 3.718589 3.691797 2.418229 2.488990 2.934362 16 C 3.604809 2.338439 3.608221 2.806028 3.149409 17 C 4.707906 1.342792 3.996191 4.132293 4.369079 18 C 5.620883 2.404251 3.561935 5.048829 5.322256 19 C 5.823680 3.587666 2.340770 4.871095 5.121920 20 C 5.120906 4.061213 1.350482 3.804452 4.060458 21 C 2.868652 4.867778 3.241461 2.399624 3.204977 22 C 1.742446 5.007839 4.655972 2.913078 3.869327 23 C 1.714434 5.994433 7.045708 4.523153 5.440984 24 C 2.542732 6.111859 6.619973 4.952348 5.915957 25 C 3.989324 7.100839 7.655698 6.409037 7.374320 26 C 4.705666 8.064300 9.002689 7.374486 8.331320 27 C 6.080910 9.115190 10.036133 8.708931 9.670814 28 C 6.766727 9.315003 9.904758 9.180269 10.145351 29 C 6.299615 8.505500 8.704442 8.434032 9.385372 30 C 4.983007 7.370015 7.497469 7.048901 7.999377 31 C 8.197662 10.559771 11.156619 10.608430 11.573045 32 H 7.361583 6.749586 5.444206 4.592654 3.649546 33 H 7.420127 7.277071 2.763040 4.940168 4.602357 34 H 3.020365 2.591756 4.487402 2.427917 2.779500 35 H 6.252640 2.667393 4.491046 6.024615 6.344382 36 H 3.734304 5.612570 3.021921 3.326654 4.056544 37 H 2.446133 6.592911 8.083356 5.293963 6.157519 38 H 4.432942 8.168814 9.356850 7.229674 8.159554 39 H 6.777875 9.927512 11.056968 9.500633 10.452828 40 H 7.123309 8.913438 8.831018 9.050155 9.980680 41 H 4.919706 6.873914 6.560265 6.602132 7.520917 42 H 5.273507 6.506832 2.257984 3.352411 3.524453 43 H 4.701525 6.969031 3.831071 2.598251 2.702386 6 7 8 9 10 6 N 0.000000 7 N 2.252166 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179791 6.620294 6.150430 0.000000 10 N 15.675318 14.237307 13.681908 7.618489 0.000000 11 C 1.354849 1.321006 2.090621 7.810230 15.408454 12 C 1.322811 2.200085 1.340435 7.192819 14.600908 13 C 3.609778 2.432694 1.452947 4.913510 12.373336 14 C 4.480027 2.870686 2.438154 3.779274 11.382433 15 C 4.920201 3.733286 3.284909 3.583768 10.937152 16 C 5.540580 4.214380 4.201190 3.987079 11.053256 17 C 6.129957 5.168368 5.137752 4.764534 11.237240 18 C 6.401295 5.841205 5.510319 5.019140 11.067890 19 C 5.660076 5.353072 4.748582 4.984158 11.299027 20 C 4.759450 4.262514 3.534954 4.476933 11.384976 21 C 5.776294 4.330846 3.759664 2.408744 9.954529 22 C 7.082724 5.393572 5.046730 1.301571 8.877423 23 C 9.192674 7.256220 7.183625 2.307076 7.767969 24 C 9.298495 7.566937 7.257406 1.377009 6.865710 25 C 10.624837 8.980268 8.586815 2.459437 5.389942 26 C 11.804052 10.040034 9.744985 3.737113 4.831753 27 C 13.037223 11.342113 10.982277 4.876705 3.509237 28 C 13.209741 11.690757 11.193890 5.074623 2.595205 29 C 12.175855 10.803582 10.209459 4.229437 3.510141 30 C 10.849854 9.430179 8.869390 2.845912 4.832852 31 C 14.567788 13.096804 12.564558 6.476513 1.159869 32 H 2.150799 2.100267 3.131316 8.560901 16.157607 33 H 2.150605 3.228113 2.128866 7.340345 14.523655 34 H 5.852003 4.199260 4.459647 4.091574 11.162763 35 H 7.436398 6.922652 6.593588 5.452649 10.782415 36 H 6.025196 4.877274 4.034290 2.572556 9.729397 37 H 10.053631 8.034617 8.076670 3.349954 7.730827 38 H 11.848674 9.954041 9.787907 4.091133 5.633082 39 H 13.947628 12.179437 11.880910 5.839057 3.491420 40 H 12.490688 11.277790 10.588520 4.862320 3.493120 41 H 10.072689 8.805428 8.150415 2.479544 5.649043 42 H 3.933690 3.307775 2.068831 4.963555 12.162975 43 H 4.155326 2.793123 2.085135 5.137906 12.490930 11 12 13 14 15 11 C 0.000000 12 C 2.092664 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056007 3.614077 1.517783 0.000000 15 C 4.654855 4.120614 2.693072 1.573476 0.000000 16 C 5.038196 5.037457 3.893090 2.590238 1.478392 17 C 5.759807 5.733847 4.989421 3.827472 2.450419 18 C 6.331703 5.873817 5.309215 4.374398 2.812931 19 C 5.818036 4.965169 4.518238 3.898670 2.437181 20 C 4.878558 3.906468 3.186191 2.687681 1.468869 21 C 5.475393 4.790905 2.598835 1.468530 1.585100 22 C 6.609713 6.175650 3.886449 2.620482 2.680349 23 C 8.506555 8.407129 6.088699 4.793844 4.887822 24 C 8.795545 8.379666 6.047588 4.835643 4.717443 25 C 10.194084 9.650830 7.331283 6.190363 5.944756 26 C 11.282932 10.868204 8.495768 7.333905 7.184827 27 C 12.573552 12.061108 9.705417 8.585061 8.351763 28 C 12.879491 12.170501 9.899594 8.852742 8.472449 29 C 11.946564 11.104272 8.927306 7.939534 7.458237 30 C 10.582905 9.801029 7.599511 6.570242 6.128358 31 C 14.275230 13.507081 11.260968 10.247774 9.827280 32 H 1.080222 3.136797 4.463228 4.872369 5.422566 33 H 3.150749 1.079561 2.876239 4.063174 4.429502 34 H 5.114295 5.456702 4.160450 2.759038 2.218837 35 H 7.388920 6.923180 6.350475 5.378564 3.808659 36 H 5.948082 4.887849 2.756671 2.177049 2.211845 37 H 9.280633 9.331246 7.031294 5.734905 5.865356 38 H 11.217269 10.980693 8.581494 7.387976 7.381969 39 H 13.426790 12.996848 10.610766 9.476781 9.301054 40 H 12.369682 11.384700 9.321366 8.419804 7.838526 41 H 9.905301 8.995767 6.904460 5.948997 5.399670 42 H 4.146003 2.666482 1.086265 2.176918 2.909634 43 H 3.904387 3.175236 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639434 3.736322 4.063103 3.647040 2.644789 22 C 3.099924 4.140108 4.651104 4.587252 3.859698 23 C 4.749007 5.598090 6.322277 6.625509 6.125567 24 C 4.816321 5.540945 5.958097 6.140058 5.726256 25 C 6.051642 6.590478 6.814176 7.020178 6.768534 26 C 7.167250 7.706631 8.040039 8.342134 8.096225 27 C 8.355324 8.782860 8.981207 9.285567 9.141789 28 C 8.586402 8.895638 8.866498 9.092029 9.055679 29 C 7.689849 7.958166 7.780231 7.903404 7.898033 30 C 6.381974 6.755346 6.677895 6.777829 6.667285 31 C 9.942660 10.175497 10.060816 10.290250 10.328252 32 H 5.565095 6.211134 6.910029 6.552826 5.720085 33 H 5.519508 6.128477 6.022457 4.935688 3.927279 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183998 1.088598 2.160288 3.326851 36 H 3.478509 4.389701 4.380078 3.703754 2.710568 37 H 5.578366 6.372505 7.184011 7.592891 7.136255 38 H 7.267382 7.897213 8.411183 8.766369 8.440121 39 H 9.239957 9.677498 9.946930 10.301748 10.149766 40 H 8.149428 8.314306 7.949708 7.997471 8.087837 41 H 5.790770 6.124639 5.892535 5.867687 5.777372 42 H 4.306615 5.248782 5.273359 4.272657 2.967532 43 H 4.679048 5.877253 6.294618 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217215 1.367414 0.000000 25 C 4.864265 3.588745 2.539755 1.475920 0.000000 26 C 6.093676 4.721356 3.029047 2.508472 1.400524 27 C 7.279199 5.973947 4.410346 3.779687 2.421918 28 C 7.450845 6.309428 5.209880 4.270527 2.794738 29 C 6.491339 5.521350 4.950592 3.765263 2.421938 30 C 5.131751 4.136493 3.768431 2.486132 1.399973 31 C 8.829007 7.727454 6.621134 5.705848 4.230073 32 H 6.300767 7.323048 9.049691 9.458543 10.885546 33 H 5.007826 6.460110 8.795746 8.607180 9.783351 34 H 2.958770 3.073028 4.309336 4.679907 6.007668 35 H 4.901593 5.297800 6.720989 6.270021 6.935827 36 H 1.085128 2.129157 4.479520 3.911484 4.949067 37 H 4.931959 3.482945 1.080086 2.211125 2.943508 38 H 6.288565 4.840783 2.737961 2.738085 2.162528 39 H 8.220285 6.865577 5.071770 4.653483 3.404588 40 H 6.952186 6.157076 5.889961 4.632744 3.404698 41 H 4.482519 3.743052 4.034682 2.678467 2.147337 42 H 2.758342 4.153784 6.486904 6.217226 7.368764 43 H 3.079318 4.114853 6.092305 6.150196 7.438010 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916816 13.233455 13.607440 12.724197 11.350951 33 H 11.054317 12.178768 12.173425 11.038288 9.790389 34 H 6.978898 8.239940 8.644918 7.892734 6.566201 35 H 8.115184 8.935401 8.728462 7.651924 6.682221 36 H 6.252243 7.321423 7.322286 6.251632 4.964242 37 H 2.923190 4.253368 5.283246 5.303818 4.304277 38 H 1.084307 2.131243 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610639 9.731579 9.776952 8.708703 7.441653 43 H 8.506154 9.732174 10.013869 9.130715 7.814725 31 32 33 34 35 31 C 0.000000 32 H 15.015942 0.000000 33 H 13.462113 4.166288 0.000000 34 H 10.032590 5.508599 6.080820 0.000000 35 H 9.832833 7.932038 7.018362 4.190830 0.000000 36 H 8.640108 6.871132 4.871143 3.968230 5.152895 37 H 6.623089 9.745347 9.773908 5.012575 7.523075 38 H 4.583197 11.782328 11.260453 6.919333 8.556559 39 H 2.675307 14.049694 13.150988 9.044141 9.888449 40 H 2.676165 13.188653 11.224775 8.475701 7.744201 41 H 4.596527 10.717814 8.918641 6.129737 5.927790 42 H 11.084946 5.195145 2.573224 4.783075 6.261051 43 H 11.377330 4.811189 3.529857 4.756752 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590223 2.280122 0.000000 39 H 8.311040 4.707126 2.454276 0.000000 40 H 6.582401 6.321480 4.956178 4.302434 0.000000 41 H 4.185690 4.775801 4.295743 4.955199 2.475998 42 H 2.492356 7.493159 8.823820 10.686759 8.987150 43 H 3.221967 6.970019 8.510220 10.583708 9.587350 41 42 43 41 H 0.000000 42 H 6.647924 0.000000 43 H 7.215579 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252956 0.0642917 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3158403779 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2817093612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000005 0.000007 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2541. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1872 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2541. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1804 1312. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001602 -0.000000398 0.000000072 2 9 -0.000000022 -0.000002426 -0.000000172 3 9 -0.000001225 0.000001198 -0.000000102 4 8 0.000001722 0.000000665 0.000000098 5 1 0.000001652 0.000000753 0.000000276 6 7 0.000000547 0.000002079 0.000000177 7 7 0.000001170 0.000001301 0.000000204 8 7 0.000000639 0.000001769 0.000000190 9 7 0.000000056 0.000000076 0.000000001 10 7 -0.000001737 -0.000001466 -0.000000157 11 6 0.000001254 0.000001483 0.000000396 12 6 -0.000000092 0.000002120 -0.000000225 13 6 0.000000453 0.000001981 0.000000084 14 6 0.000000433 0.000000330 0.000000229 15 6 -0.000000096 0.000000319 0.000000179 16 6 0.000000055 -0.000000804 -0.000000087 17 6 -0.000000622 -0.000001917 -0.000000176 18 6 -0.000001340 -0.000001022 -0.000000184 19 6 -0.000001948 -0.000000630 -0.000000185 20 6 -0.000001391 0.000000124 0.000000048 21 6 0.000000090 0.000000930 -0.000000450 22 6 0.000000401 0.000000079 0.000000186 23 6 0.000001501 -0.000000726 -0.000000018 24 6 0.000000444 -0.000000493 0.000000033 25 6 0.000000030 -0.000000703 -0.000000086 26 6 0.000000554 -0.000001066 -0.000000068 27 6 0.000000062 -0.000001305 -0.000000030 28 6 -0.000000874 -0.000001083 -0.000000107 29 6 -0.000001366 -0.000000701 -0.000000197 30 6 -0.000000933 -0.000000557 -0.000000073 31 6 -0.000001362 -0.000001403 -0.000000243 32 1 0.000001708 0.000001123 0.000000253 33 1 -0.000000658 0.000002484 0.000000183 34 1 0.000000910 -0.000001038 -0.000000008 35 1 -0.000001998 -0.000002087 -0.000000285 36 1 -0.000000557 0.000001066 0.000000170 37 1 0.000002005 -0.000001050 0.000000058 38 1 0.000001319 -0.000001076 0.000000024 39 1 0.000000530 -0.000001482 -0.000000086 40 1 -0.000002180 -0.000000706 -0.000000186 41 1 -0.000001370 -0.000000324 -0.000000103 42 1 -0.000000312 0.000002186 0.000000151 43 1 0.000000947 0.000002395 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002484 RMS 0.000001009 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 0.000000061 Search for a local minimum. Step number 28 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 28 DE= -4.55D-12 DEPred=-4.45D-11 R= 1.02D-01 Trust test= 1.02D-01 RLast= 6.05D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00159 0.00238 0.00306 0.00954 0.01108 Eigenvalues --- 0.01228 0.01473 0.01516 0.01584 0.01793 Eigenvalues --- 0.01851 0.01887 0.01915 0.02020 0.02097 Eigenvalues --- 0.02100 0.02148 0.02152 0.02158 0.02188 Eigenvalues --- 0.02189 0.02212 0.02218 0.02233 0.02361 Eigenvalues --- 0.02400 0.02458 0.02484 0.02525 0.02605 Eigenvalues --- 0.02773 0.03250 0.04512 0.05034 0.05284 Eigenvalues --- 0.05470 0.05794 0.06357 0.06603 0.06662 Eigenvalues --- 0.07910 0.08105 0.09251 0.10017 0.12111 Eigenvalues --- 0.12960 0.15505 0.15856 0.15918 0.15953 Eigenvalues --- 0.16000 0.16001 0.16007 0.16077 0.16119 Eigenvalues --- 0.16532 0.17600 0.17666 0.20543 0.20766 Eigenvalues --- 0.21994 0.22419 0.22829 0.22931 0.23710 Eigenvalues --- 0.23919 0.24027 0.24376 0.24601 0.24890 Eigenvalues --- 0.24993 0.25054 0.25563 0.25942 0.27834 Eigenvalues --- 0.29027 0.30079 0.30423 0.31295 0.32288 Eigenvalues --- 0.33230 0.33962 0.34547 0.34730 0.35003 Eigenvalues --- 0.35077 0.35110 0.35261 0.35351 0.35404 Eigenvalues --- 0.35429 0.35460 0.35589 0.35747 0.35907 Eigenvalues --- 0.36010 0.36024 0.38277 0.40521 0.40698 Eigenvalues --- 0.42016 0.42544 0.44130 0.45845 0.46519 Eigenvalues --- 0.46710 0.47879 0.48211 0.48912 0.49960 Eigenvalues --- 0.50576 0.50938 0.51352 0.52462 0.53239 Eigenvalues --- 0.55002 0.56337 0.56878 0.57943 0.60446 Eigenvalues --- 0.64373 0.70748 1.28679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.52820961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72834 0.27166 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 -0.00000 -0.00000 3.29274 R2 3.23981 -0.00000 0.00000 -0.00000 0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 -0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 -0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 0.00000 -0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 -0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 -0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 -0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 -0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 0.00000 -0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 -0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 -0.00000 0.00000 0.00000 2.64557 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 -0.00000 0.00000 0.00000 2.64509 R42 2.04836 -0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 -0.00000 0.00000 0.00000 2.64389 R44 2.71239 0.00000 -0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 -0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 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2.11846 A59 2.08780 0.00000 -0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 -0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 0.00000 -0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 0.00000 -0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 -0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 -0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 0.00000 -0.00000 0.00000 0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 -0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 -0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 0.00000 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-2.52965 0.00000 0.00000 -0.00001 -0.00001 -2.52966 D56 0.50617 -0.00000 0.00000 -0.00001 -0.00001 0.50616 D57 1.20082 0.00000 0.00001 -0.00002 -0.00001 1.20081 D58 -2.04655 -0.00000 0.00000 -0.00002 -0.00001 -2.04656 D59 -0.22920 -0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 -0.00000 0.00000 -0.00001 -0.00000 -2.56899 D61 2.28200 -0.00000 -0.00000 0.00001 0.00000 2.28200 D62 -0.05779 -0.00000 -0.00000 0.00000 0.00000 -0.05779 D63 3.13068 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02780 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 0.00000 -0.00000 0.00000 0.00000 -0.25570 D72 2.69896 -0.00000 -0.00000 0.00000 0.00000 2.69896 D73 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0.02159 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 -0.00000 0.00000 0.00000 3.13434 D94 -0.00618 -0.00000 -0.00000 0.00000 0.00000 -0.00618 D95 -0.00686 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00479 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 0.00000 0.00000 3.12465 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 -0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 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 0.000040 0.000004 NO Predicted change in Energy=-1.552689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708067 5.250755 7.303193 2 9 0 -1.091581 8.017483 3.885146 3 9 0 3.926343 9.708381 4.030412 4 8 0 3.114428 5.636640 4.849339 5 1 0 3.289045 5.419100 3.912006 6 7 0 5.231336 7.470081 0.931298 7 7 0 4.367644 6.040615 2.442230 8 7 0 4.965563 7.083315 3.066997 9 7 0 2.060512 7.508356 8.471417 10 7 0 -0.517406 9.401918 15.385904 11 6 0 4.551000 6.321898 1.164609 12 6 0 5.469488 7.922547 2.151292 13 6 0 4.957403 7.164350 4.517659 14 6 0 3.556732 6.923832 5.050518 15 6 0 2.444218 8.031713 4.946882 16 6 0 1.085427 7.559549 4.605721 17 6 0 0.142498 8.435613 4.209655 18 6 0 0.383088 9.855026 4.363908 19 6 0 1.672053 10.260688 4.334275 20 6 0 2.684693 9.396688 4.460474 21 6 0 3.107285 7.546329 6.302347 22 6 0 2.326249 6.878731 7.363698 23 6 0 1.051685 5.472460 8.871407 24 6 0 1.337732 6.723957 9.342314 25 6 0 0.940409 7.282703 10.649325 26 6 0 0.404813 6.470867 11.657058 27 6 0 0.026018 7.010870 12.875461 28 6 0 0.185238 8.382414 13.105117 29 6 0 0.725807 9.203158 12.109319 30 6 0 1.099006 8.652059 10.893535 31 6 0 -0.203328 8.946357 14.366534 32 1 0 4.181072 5.675193 0.382429 33 1 0 5.988383 8.832225 2.413372 34 1 0 0.853047 6.506336 4.692643 35 1 0 -0.451557 10.488784 4.658467 36 1 0 3.749325 8.320829 6.709086 37 1 0 0.490838 4.681453 9.347163 38 1 0 0.289921 5.404110 11.500371 39 1 0 -0.386430 6.375161 13.650505 40 1 0 0.849731 10.264939 12.289452 41 1 0 1.518087 9.281384 10.117705 42 1 0 5.348607 8.135693 4.806491 43 1 0 5.602511 6.381437 4.924267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213047 0.000000 3 F 5.958379 5.297151 0.000000 4 O 2.854498 4.928346 4.231894 0.000000 5 H 3.745394 5.093349 4.337984 0.977961 0.000000 6 N 7.611825 7.000297 4.039493 4.815999 4.106536 7 N 5.596980 5.982738 4.021141 2.743705 1.926110 8 N 5.649328 6.183124 2.983139 2.948950 2.508857 9 N 2.566267 5.588272 5.295655 4.211118 5.163576 10 N 9.354951 11.598007 12.197870 11.763790 12.728010 11 C 6.849221 6.489611 4.480100 4.013795 3.155276 12 C 6.915840 6.786965 3.016884 4.248662 3.757884 13 C 4.688201 6.141507 2.787936 2.416705 2.489203 14 C 3.360252 4.915382 2.988469 1.375852 1.905802 15 C 3.718581 3.691796 2.418229 2.488990 2.934356 16 C 3.604797 2.338439 3.608222 2.806025 3.149396 17 C 4.707897 1.342792 3.996192 4.132289 4.369061 18 C 5.620878 2.404251 3.561935 5.048826 5.322240 19 C 5.823675 3.587667 2.340770 4.871094 5.121908 20 C 5.120899 4.061213 1.350482 3.804451 4.060451 21 C 2.868652 4.867784 3.241453 2.399624 3.204975 22 C 1.742445 5.007858 4.655966 2.913077 3.869325 23 C 1.714434 5.994458 7.045702 4.523151 5.440982 24 C 2.542732 6.111911 6.619970 4.952347 5.915955 25 C 3.989325 7.100915 7.655699 6.409035 7.374318 26 C 4.705665 8.064356 9.002689 7.374483 8.331317 27 C 6.080910 9.115265 10.036135 8.708928 9.670812 28 C 6.766728 9.315112 9.904763 9.180267 10.145350 29 C 6.299617 8.505630 8.704449 8.434031 9.385373 30 C 4.983009 7.370133 7.497474 7.048900 7.999377 31 C 8.197663 10.559890 11.156625 10.608428 11.573044 32 H 7.361581 6.749535 5.444197 4.592657 3.649550 33 H 7.420133 7.277074 2.763055 4.940173 4.602363 34 H 3.020350 2.591755 4.487404 2.427915 2.779489 35 H 6.252639 2.667392 4.491046 6.024615 6.344367 36 H 3.734307 5.612577 3.021909 3.326653 4.056543 37 H 2.446133 6.592934 8.083350 5.293962 6.157517 38 H 4.432940 8.168838 9.356848 7.229671 8.159549 39 H 6.777874 9.927573 11.056969 9.500629 10.452824 40 H 7.123311 8.913591 8.831027 9.050154 9.980682 41 H 4.919709 6.874052 6.560271 6.602132 7.520919 42 H 5.273511 6.506833 2.257981 3.352411 3.524454 43 H 4.701534 6.969023 3.831067 2.598247 2.702386 6 7 8 9 10 6 N 0.000000 7 N 2.252166 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179792 6.620289 6.150426 0.000000 10 N 15.675321 14.237302 13.681898 7.618488 0.000000 11 C 1.354849 1.321006 2.090622 7.810228 15.408455 12 C 1.322811 2.200085 1.340435 7.192820 14.600904 13 C 3.609778 2.432694 1.452947 4.913504 12.373317 14 C 4.480029 2.870682 2.438153 3.779272 11.382431 15 C 4.920200 3.733272 3.284905 3.583781 10.937178 16 C 5.540573 4.214357 4.201181 3.987106 11.053313 17 C 6.129939 5.168333 5.137736 4.764577 11.237337 18 C 6.401272 5.841169 5.510302 5.019188 11.067999 19 C 5.660057 5.353042 4.748568 4.984193 11.299103 20 C 4.759443 4.262494 3.534945 4.476948 11.385011 21 C 5.776294 4.330840 3.759663 2.408743 9.954527 22 C 7.082725 5.393568 5.046728 1.301571 8.877423 23 C 9.192677 7.256218 7.183625 2.307076 7.767970 24 C 9.298497 7.566934 7.257403 1.377009 6.865711 25 C 10.624840 8.980263 8.586811 2.459437 5.389942 26 C 11.804054 10.040030 9.744982 3.737115 4.831753 27 C 13.037226 11.342108 10.982273 4.876706 3.509237 28 C 13.209744 11.690753 11.193883 5.074623 2.595205 29 C 12.175858 10.803576 10.209449 4.229435 3.510142 30 C 10.849857 9.430174 8.869381 2.845910 4.832852 31 C 14.567791 13.096799 12.564549 6.476513 1.159869 32 H 2.150799 2.100268 3.131316 8.560899 16.157612 33 H 2.150605 3.228113 2.128866 7.340348 14.523650 34 H 5.852003 4.199243 4.459643 4.091596 11.162812 35 H 7.436372 6.922616 6.593571 5.452708 10.782556 36 H 6.025194 4.877269 4.034289 2.572550 9.729385 37 H 10.053634 8.034615 8.076669 3.349954 7.730830 38 H 11.848676 9.954038 9.787908 4.091137 5.633082 39 H 13.947630 12.179432 11.880907 5.839059 3.491421 40 H 12.490691 11.277784 10.588507 4.862317 3.493120 41 H 10.072692 8.805423 8.150404 2.479539 5.649043 42 H 3.933690 3.307775 2.068832 4.963547 12.162952 43 H 4.155324 2.793128 2.085135 5.137896 12.490898 11 12 13 14 15 11 C 0.000000 12 C 2.092664 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614080 1.517783 0.000000 15 C 4.654845 4.120618 2.693074 1.573477 0.000000 16 C 5.038177 5.037458 3.893087 2.590238 1.478392 17 C 5.759773 5.733840 4.989417 3.827470 2.450419 18 C 6.331666 5.873807 5.309212 4.374397 2.812932 19 C 5.818005 4.965162 4.518236 3.898671 2.437182 20 C 4.878541 3.906469 3.186190 2.687680 1.468869 21 C 5.475390 4.790908 2.598836 1.468530 1.585100 22 C 6.609711 6.175652 3.886449 2.620482 2.680351 23 C 8.506555 8.407131 6.088698 4.793844 4.887824 24 C 8.795545 8.379667 6.047583 4.835642 4.717453 25 C 10.194084 9.650830 7.331273 6.190362 5.944772 26 C 11.282932 10.868206 8.495764 7.333904 7.184837 27 C 12.573552 12.061108 9.705409 8.585060 8.351777 28 C 12.879493 12.170499 9.899579 8.852740 8.472472 29 C 11.946566 11.104268 8.927286 7.939531 7.458266 30 C 10.582907 9.801026 7.599493 6.570239 6.128385 31 C 14.275232 13.507078 11.260951 10.247771 9.827305 32 H 1.080222 3.136797 4.463229 4.872366 5.422553 33 H 3.150749 1.079561 2.876239 4.063179 4.429514 34 H 5.114283 5.456706 4.160449 2.759038 2.218837 35 H 7.388880 6.923169 6.350474 5.378566 3.808660 36 H 5.948078 4.887849 2.756672 2.177049 2.211844 37 H 9.280634 9.331249 7.031293 5.734905 5.865357 38 H 11.217268 10.980697 8.581497 7.387978 7.381972 39 H 13.426789 12.996849 10.610761 9.476780 9.301064 40 H 12.369685 11.384693 9.321340 8.419800 7.838560 41 H 9.905304 8.995762 6.904436 5.948993 5.399704 42 H 4.146003 2.666482 1.086265 2.176918 2.909638 43 H 3.904389 3.175233 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346652 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777402 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639436 3.736328 4.063112 3.647046 2.644789 22 C 3.099933 4.140124 4.651123 4.587265 3.859701 23 C 4.749016 5.598108 6.322298 6.625522 6.125570 24 C 4.816346 5.540987 5.958143 6.140089 5.726269 25 C 6.051679 6.590539 6.814244 7.020224 6.768555 26 C 7.167274 7.706675 8.040090 8.342170 8.096240 27 C 8.355357 8.782918 8.981273 9.285613 9.141810 28 C 8.586453 8.895723 8.866593 9.092096 9.055710 29 C 7.689913 7.958270 7.780346 7.903484 7.898070 30 C 6.382034 6.755442 6.678001 6.777902 6.667319 31 C 9.942715 10.175590 10.060919 10.290322 10.328285 32 H 5.565071 6.211091 6.909983 6.552788 5.720064 33 H 5.519517 6.128483 6.022462 4.935695 3.927291 34 H 1.082042 2.111934 3.397448 3.859321 3.429718 35 H 3.308401 2.183997 1.088598 2.160288 3.326851 36 H 3.478511 4.389707 4.380088 3.703761 2.710566 37 H 5.578373 6.372522 7.184031 7.592903 7.136257 38 H 7.267389 7.897232 8.411209 8.766388 8.440128 39 H 9.239982 9.677545 9.946985 10.301787 10.149783 40 H 8.149503 8.314429 7.949845 7.997567 8.087882 41 H 5.790844 6.124755 5.892662 5.867777 5.777415 42 H 4.306617 5.248784 5.273363 4.272662 2.967536 43 H 4.679045 5.877248 6.294616 5.553844 4.221434 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889279 2.423902 0.000000 24 C 3.612342 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539755 1.475920 0.000000 26 C 6.093678 4.721357 3.029045 2.508472 1.400524 27 C 7.279200 5.973948 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209881 4.270527 2.794738 29 C 6.491337 5.521349 4.950594 3.765263 2.421938 30 C 5.131748 4.136492 3.768433 2.486132 1.399973 31 C 8.829006 7.727454 6.621136 5.705849 4.230073 32 H 6.300761 7.323045 9.049691 9.458543 10.885547 33 H 5.007831 6.460115 8.795750 8.607182 9.783352 34 H 2.958770 3.073034 4.309342 4.679928 6.007699 35 H 4.901606 5.297826 6.721019 6.270080 6.935914 36 H 1.085128 2.129156 4.479520 3.911480 4.949060 37 H 4.931959 3.482944 1.080086 2.211126 2.943509 38 H 6.288569 4.840786 2.737957 2.738085 2.162528 39 H 8.220287 6.865578 5.071768 4.653483 3.404588 40 H 6.952181 6.157074 5.889964 4.632744 3.404698 41 H 4.482513 3.743050 4.034686 2.678468 2.147337 42 H 2.758343 4.153782 6.486901 6.217219 7.368752 43 H 3.079322 4.114853 6.092304 6.150187 7.437994 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916816 13.233456 13.607444 12.724203 11.350956 33 H 11.054320 12.178770 12.173423 11.038282 9.790384 34 H 6.978915 8.239967 8.644962 7.892790 6.566254 35 H 8.115251 8.935488 8.728585 7.652073 6.682355 36 H 6.252244 7.321420 7.322276 6.251615 4.964224 37 H 2.923187 4.253366 5.283249 5.303823 4.304282 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610634 9.731570 9.776934 8.708677 7.441629 43 H 8.506147 9.732160 10.013843 9.130680 7.814694 31 32 33 34 35 31 C 0.000000 32 H 15.015947 0.000000 33 H 13.462109 4.166288 0.000000 34 H 10.032637 5.508583 6.080831 0.000000 35 H 9.832968 7.931986 7.018366 4.190829 0.000000 36 H 8.640096 6.871127 4.871146 3.968231 5.152910 37 H 6.623093 9.745348 9.773912 5.012579 7.523102 38 H 4.583197 11.782325 11.260461 6.919334 8.556596 39 H 2.675308 14.049693 13.150991 9.044159 9.888523 40 H 2.676166 13.188662 11.224765 8.475767 7.744378 41 H 4.596527 10.717822 8.918634 6.129802 5.927949 42 H 11.084925 5.195145 2.573225 4.783077 6.261058 43 H 11.377301 4.811191 3.529851 4.756748 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590230 2.280111 0.000000 39 H 8.311041 4.707123 2.454276 0.000000 40 H 6.582378 6.321486 4.956178 4.302434 0.000000 41 H 4.185663 4.775808 4.295743 4.955199 2.475998 42 H 2.492357 7.493157 8.823824 10.686754 8.987117 43 H 3.221974 6.970018 8.510224 10.583699 9.587307 41 42 43 41 H 0.000000 42 H 6.647893 0.000000 43 H 7.215539 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252944 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3149264009 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2807954060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000004 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2253 2162. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001513 -0.000000393 0.000000126 2 9 -0.000000031 -0.000002412 -0.000000107 3 9 -0.000001248 0.000001269 -0.000000069 4 8 0.000001772 0.000000742 0.000000060 5 1 0.000001662 0.000000699 0.000000253 6 7 0.000000563 0.000002187 0.000000134 7 7 0.000001229 0.000001194 0.000000209 8 7 0.000000683 0.000001820 0.000000171 9 7 0.000000002 0.000000048 -0.000000063 10 7 -0.000001760 -0.000001440 -0.000000118 11 6 0.000001253 0.000001528 0.000000563 12 6 -0.000000145 0.000002033 -0.000000350 13 6 0.000000467 0.000002012 0.000000045 14 6 0.000000191 -0.000000008 0.000000193 15 6 -0.000000035 0.000000660 0.000000144 16 6 0.000000011 -0.000000780 -0.000000096 17 6 -0.000000553 -0.000002115 -0.000000222 18 6 -0.000001415 -0.000000903 -0.000000211 19 6 -0.000001697 -0.000000596 -0.000000070 20 6 -0.000001564 -0.000000069 -0.000000127 21 6 0.000000181 0.000001032 -0.000000386 22 6 0.000000569 0.000000082 0.000000221 23 6 0.000001610 -0.000000771 -0.000000014 24 6 0.000000386 -0.000000514 0.000000072 25 6 0.000000073 -0.000000675 -0.000000080 26 6 0.000000542 -0.000001069 -0.000000100 27 6 0.000000098 -0.000001250 0.000000048 28 6 -0.000000879 -0.000001095 -0.000000138 29 6 -0.000001404 -0.000000685 -0.000000182 30 6 -0.000000928 -0.000000607 -0.000000040 31 6 -0.000001330 -0.000001452 -0.000000327 32 1 0.000001710 0.000001137 0.000000268 33 1 -0.000000659 0.000002492 0.000000205 34 1 0.000000928 -0.000001052 -0.000000009 35 1 -0.000002032 -0.000002077 -0.000000263 36 1 -0.000000593 0.000001054 0.000000208 37 1 0.000001963 -0.000001036 0.000000047 38 1 0.000001326 -0.000001070 0.000000044 39 1 0.000000550 -0.000001479 -0.000000092 40 1 -0.000002223 -0.000000713 -0.000000203 41 1 -0.000001418 -0.000000308 -0.000000131 42 1 -0.000000328 0.000002184 0.000000140 43 1 0.000000961 0.000002395 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002492 RMS 0.000001018 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 0.000000075 Search for a local minimum. Step number 29 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 29 DE= -5.46D-12 DEPred=-1.55D-11 R= 3.51D-01 Trust test= 3.51D-01 RLast= 1.02D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00166 0.00252 0.00292 0.00949 0.01096 Eigenvalues --- 0.01258 0.01477 0.01529 0.01585 0.01792 Eigenvalues --- 0.01855 0.01884 0.01911 0.02019 0.02090 Eigenvalues --- 0.02100 0.02149 0.02153 0.02160 0.02188 Eigenvalues --- 0.02191 0.02212 0.02218 0.02230 0.02369 Eigenvalues --- 0.02425 0.02466 0.02481 0.02524 0.02606 Eigenvalues --- 0.02845 0.03253 0.04365 0.05030 0.05294 Eigenvalues --- 0.05470 0.05784 0.06368 0.06609 0.06690 Eigenvalues --- 0.07891 0.08117 0.09230 0.10041 0.12135 Eigenvalues --- 0.12921 0.15484 0.15853 0.15913 0.15950 Eigenvalues --- 0.15999 0.16000 0.16006 0.16031 0.16113 Eigenvalues --- 0.16569 0.17618 0.17716 0.20604 0.20830 Eigenvalues --- 0.21987 0.22398 0.22778 0.22942 0.23743 Eigenvalues --- 0.23890 0.24006 0.24392 0.24541 0.24896 Eigenvalues --- 0.24985 0.25044 0.25484 0.25944 0.27799 Eigenvalues --- 0.29091 0.30001 0.30381 0.31297 0.32285 Eigenvalues --- 0.33217 0.34027 0.34528 0.34726 0.35004 Eigenvalues --- 0.35098 0.35105 0.35270 0.35353 0.35400 Eigenvalues --- 0.35428 0.35469 0.35572 0.35747 0.35897 Eigenvalues --- 0.36016 0.36028 0.37854 0.40370 0.40781 Eigenvalues --- 0.42014 0.42546 0.43946 0.45836 0.46424 Eigenvalues --- 0.46694 0.47907 0.48333 0.48860 0.50013 Eigenvalues --- 0.50390 0.50932 0.51288 0.52474 0.53222 Eigenvalues --- 0.55070 0.56282 0.56880 0.57914 0.60358 Eigenvalues --- 0.64363 0.69953 1.28575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.92323555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66158853D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 0.00000 0.00000 3.29274 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 -0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12387 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00736 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 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2.10335 A44 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A68 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 -0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 -0.00000 0.00000 -0.00000 -0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D3 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12271 -0.00000 0.00000 -0.00000 -0.00000 3.12271 D5 -0.84998 -0.00000 0.00000 -0.00000 -0.00000 -0.84998 D6 1.68291 -0.00000 0.00000 0.00000 0.00000 1.68291 D7 2.90550 -0.00000 0.00000 0.00000 0.00000 2.90550 D8 -0.00802 -0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D11 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D13 3.11875 0.00000 0.00000 -0.00000 -0.00000 3.11875 D14 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 -0.00000 0.00000 -0.00000 -0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D17 3.13467 0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D19 0.01826 0.00000 0.00000 0.00000 0.00000 0.01826 D20 -0.84111 0.00000 0.00000 0.00000 0.00000 -0.84111 D21 -2.99361 0.00000 0.00000 0.00000 0.00000 -2.99361 D22 1.21645 0.00000 0.00000 0.00000 0.00000 1.21645 D23 2.27304 0.00000 0.00000 0.00000 0.00000 2.27304 D24 0.12054 0.00000 0.00000 0.00000 0.00000 0.12054 D25 -1.95258 -0.00000 0.00000 0.00000 0.00000 -1.95258 D26 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D27 -3.13094 -0.00000 0.00000 -0.00000 -0.00000 -3.13094 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D30 1.17441 -0.00000 0.00000 -0.00000 -0.00000 1.17441 D31 -1.31615 -0.00000 0.00000 -0.00000 -0.00000 -1.31616 D32 -2.62172 0.00000 0.00000 -0.00000 -0.00000 -2.62173 D33 -2.99868 0.00000 0.00000 -0.00000 -0.00000 -2.99869 D34 0.79394 -0.00000 0.00000 -0.00000 -0.00000 0.79394 D35 -0.51163 0.00000 0.00000 -0.00000 -0.00000 -0.51163 D36 -0.90097 -0.00000 0.00000 -0.00000 -0.00000 -0.90097 D37 2.89166 -0.00000 0.00000 -0.00001 -0.00001 2.89166 D38 1.58609 0.00000 0.00000 -0.00000 -0.00000 1.58608 D39 -0.03362 -0.00000 0.00000 0.00000 0.00000 -0.03361 D40 -2.58405 0.00000 0.00000 0.00000 0.00000 -2.58405 D41 2.44632 0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10412 0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07995 0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67475 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 -0.00000 0.00000 -0.00000 -0.00000 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88747 -0.00000 0.00000 -0.00001 -0.00001 -2.88748 D48 0.27081 -0.00000 0.00000 -0.00001 -0.00001 0.27080 D49 -0.26607 0.00000 0.00000 -0.00000 -0.00000 -0.26608 D50 2.89221 0.00000 0.00000 -0.00000 -0.00000 2.89221 D51 2.29320 0.00000 0.00000 -0.00001 -0.00001 2.29320 D52 -0.83170 0.00000 0.00000 -0.00001 -0.00001 -0.83170 D53 0.04286 -0.00000 0.00000 0.00001 0.00001 0.04287 D54 3.07868 0.00000 0.00000 0.00001 0.00001 3.07869 D55 -2.52966 -0.00000 0.00000 0.00000 0.00000 -2.52965 D56 0.50616 0.00000 0.00000 0.00001 0.00001 0.50617 D57 1.20081 0.00000 0.00000 0.00001 0.00001 1.20081 D58 -2.04656 0.00000 0.00000 0.00001 0.00001 -2.04655 D59 -0.22920 -0.00000 0.00000 0.00000 0.00000 -0.22920 D60 -2.56899 0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05779 0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 -0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69896 D73 2.78066 0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25187 -0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06325 -0.00000 0.00000 0.00000 0.00000 -0.06324 D76 3.06194 0.00000 0.00000 0.00001 0.00001 3.06195 D77 1.27095 0.00000 0.00000 0.00000 0.00000 1.27096 D78 -1.88704 0.00000 0.00000 0.00001 0.00001 -1.88704 D79 -2.67954 -0.00000 0.00000 0.00000 0.00000 -2.67954 D80 0.44565 0.00000 0.00000 0.00001 0.00001 0.44566 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D83 -3.12179 0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95343 -0.00000 0.00000 0.00000 0.00000 -2.95343 D86 0.18856 -0.00000 0.00000 0.00000 0.00000 0.18857 D87 0.19850 -0.00000 0.00000 0.00000 0.00000 0.19850 D88 -2.94269 0.00000 0.00000 0.00001 0.00001 -2.94269 D89 -3.13236 0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02159 0.00000 0.00000 0.00000 0.00000 0.02159 D91 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D94 -0.00618 0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12465 0.00000 0.00000 0.00000 0.00000 3.12465 D100 -0.01070 0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.255858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708078 5.250750 7.303194 2 9 0 -1.091586 8.017495 3.885177 3 9 0 3.926342 9.708380 4.030402 4 8 0 3.114429 5.636638 4.849335 5 1 0 3.289043 5.419100 3.912001 6 7 0 5.231333 7.470077 0.931291 7 7 0 4.367643 6.040612 2.442226 8 7 0 4.965562 7.083313 3.066991 9 7 0 2.060519 7.508353 8.471417 10 7 0 -0.517427 9.401925 15.385890 11 6 0 4.550998 6.321895 1.164604 12 6 0 5.469486 7.922544 2.151285 13 6 0 4.957404 7.164349 4.517653 14 6 0 3.556735 6.923829 5.050514 15 6 0 2.444222 8.031713 4.946885 16 6 0 1.085428 7.559553 4.605731 17 6 0 0.142497 8.435620 4.209678 18 6 0 0.383091 9.855033 4.363936 19 6 0 1.672056 10.260690 4.334294 20 6 0 2.684696 9.396688 4.460478 21 6 0 3.107293 7.546325 6.302346 22 6 0 2.326258 6.878727 7.363698 23 6 0 1.051694 5.472455 8.871407 24 6 0 1.337738 6.723954 9.342314 25 6 0 0.940411 7.282702 10.649322 26 6 0 0.404817 6.470866 11.657057 27 6 0 0.026017 7.010871 12.875457 28 6 0 0.185229 8.382417 13.105109 29 6 0 0.725795 9.203161 12.109309 30 6 0 1.098999 8.652059 10.893527 31 6 0 -0.203344 8.946363 14.366522 32 1 0 4.181068 5.675189 0.382425 33 1 0 5.988382 8.832222 2.413364 34 1 0 0.853047 6.506339 4.692649 35 1 0 -0.451550 10.488790 4.658508 36 1 0 3.749335 8.320823 6.709086 37 1 0 0.490846 4.681449 9.347163 38 1 0 0.289931 5.404108 11.500373 39 1 0 -0.386429 6.375163 13.650503 40 1 0 0.849712 10.264944 12.289438 41 1 0 1.518077 9.281384 10.117695 42 1 0 5.348607 8.135692 4.806484 43 1 0 5.602514 6.381436 4.924261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213045 0.000000 3 F 5.958383 5.297149 0.000000 4 O 2.854499 4.928351 4.231895 0.000000 5 H 3.745395 5.093357 4.337983 0.977961 0.000000 6 N 7.611826 7.000315 4.039492 4.815999 4.106536 7 N 5.596980 5.982755 4.021141 2.743704 1.926109 8 N 5.649328 6.183136 2.983139 2.948950 2.508857 9 N 2.566267 5.588254 5.295661 4.211119 5.163576 10 N 9.354950 11.597961 12.197873 11.763790 12.728010 11 C 6.849222 6.489632 4.480098 4.013794 3.155275 12 C 6.915840 6.786978 3.016884 4.248662 3.757884 13 C 4.688200 6.141511 2.787938 2.416706 2.489204 14 C 3.360252 4.915384 2.988472 1.375851 1.905802 15 C 3.718583 3.691797 2.418230 2.488991 2.934357 16 C 3.604798 2.338439 3.608221 2.806028 3.149400 17 C 4.707896 1.342792 3.996191 4.132292 4.369068 18 C 5.620876 2.404251 3.561935 5.048829 5.322246 19 C 5.823673 3.587666 2.340770 4.871095 5.121912 20 C 5.120900 4.061213 1.350482 3.804452 4.060452 21 C 2.868652 4.867780 3.241458 2.399624 3.204976 22 C 1.742446 5.007849 4.655971 2.913078 3.869325 23 C 1.714434 5.994444 7.045707 4.523152 5.440982 24 C 2.542732 6.111890 6.619975 4.952347 5.915955 25 C 3.989325 7.100886 7.655704 6.409035 7.374319 26 C 4.705666 8.064329 9.002694 7.374484 8.331318 27 C 6.080910 9.115232 10.036139 8.708929 9.670813 28 C 6.766728 9.315071 9.904767 9.180268 10.145350 29 C 6.299616 8.505587 8.704452 8.434031 9.385372 30 C 4.983008 7.370095 7.497477 7.048900 7.999376 31 C 8.197663 10.559847 11.156628 10.608428 11.573044 32 H 7.361581 6.749560 5.444195 4.592656 3.649548 33 H 7.420133 7.277084 2.763055 4.940173 4.602363 34 H 3.020353 2.591756 4.487403 2.427917 2.779492 35 H 6.252633 2.667393 4.491046 6.024616 6.344373 36 H 3.734306 5.612574 3.021919 3.326654 4.056544 37 H 2.446133 6.592919 8.083355 5.293962 6.157517 38 H 4.432941 8.168818 9.356853 7.229673 8.159552 39 H 6.777875 9.927542 11.056974 9.500631 10.452826 40 H 7.123310 8.913543 8.831030 9.050154 9.980680 41 H 4.919708 6.874011 6.560275 6.602131 7.520917 42 H 5.273510 6.506832 2.257983 3.352411 3.524455 43 H 4.701533 6.969028 3.831069 2.598250 2.702389 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179794 6.620289 6.150427 0.000000 10 N 15.675322 14.237303 13.681901 7.618488 0.000000 11 C 1.354849 1.321006 2.090621 7.810229 15.408455 12 C 1.322811 2.200085 1.340435 7.192821 14.600907 13 C 3.609778 2.432694 1.452947 4.913505 12.373322 14 C 4.480030 2.870682 2.438154 3.779273 11.382431 15 C 4.920204 3.733276 3.284908 3.583777 10.937170 16 C 5.540582 4.214365 4.201187 3.987098 11.053294 17 C 6.129955 5.168347 5.137745 4.764562 11.237302 18 C 6.401290 5.841184 5.510312 5.019170 11.067958 19 C 5.660071 5.353053 4.748575 4.984180 11.299075 20 C 4.759448 4.262499 3.534949 4.476945 11.385001 21 C 5.776296 4.330841 3.759663 2.408744 9.954528 22 C 7.082727 5.393569 5.046729 1.301571 8.877423 23 C 9.192678 7.256218 7.183626 2.307076 7.767970 24 C 9.298499 7.566934 7.257405 1.377009 6.865711 25 C 10.624841 8.980264 8.586812 2.459437 5.389942 26 C 11.804056 10.040031 9.744985 3.737115 4.831753 27 C 13.037227 11.342109 10.982275 4.876706 3.509237 28 C 13.209745 11.690753 11.193885 5.074623 2.595205 29 C 12.175859 10.803577 10.209451 4.229435 3.510142 30 C 10.849858 9.430174 8.869383 2.845910 4.832852 31 C 14.567792 13.096800 12.564552 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560900 16.157611 33 H 2.150605 3.228113 2.128866 7.340350 14.523654 34 H 5.852007 4.199249 4.459646 4.091590 11.162797 35 H 7.436392 6.922631 6.593581 5.452684 10.782501 36 H 6.025197 4.877270 4.034290 2.572551 9.729387 37 H 10.053635 8.034615 8.076670 3.349954 7.730830 38 H 11.848678 9.954040 9.787910 4.091137 5.633082 39 H 13.947632 12.179434 11.880910 5.839059 3.491421 40 H 12.490692 11.277784 10.588509 4.862317 3.493120 41 H 10.072692 8.805423 8.150405 2.479539 5.649043 42 H 3.933690 3.307774 2.068831 4.963548 12.162958 43 H 4.155324 2.793128 2.085135 5.137897 12.490905 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614081 1.517783 0.000000 15 C 4.654850 4.120621 2.693073 1.573477 0.000000 16 C 5.038187 5.037463 3.893089 2.590238 1.478392 17 C 5.759790 5.733851 4.989419 3.827471 2.450419 18 C 6.331685 5.873820 5.309213 4.374398 2.812932 19 C 5.818019 4.965172 4.518237 3.898670 2.437181 20 C 4.878547 3.906473 3.186190 2.687680 1.468869 21 C 5.475391 4.790909 2.598835 1.468530 1.585099 22 C 6.609712 6.175653 3.886448 2.620482 2.680350 23 C 8.506556 8.407132 6.088698 4.793844 4.887823 24 C 8.795545 8.379669 6.047584 4.835642 4.717450 25 C 10.194085 9.650832 7.331276 6.190362 5.944767 26 C 11.282933 10.868208 8.495767 7.333905 7.184833 27 C 12.573552 12.061110 9.705412 8.585061 8.351772 28 C 12.879493 12.170502 9.899582 8.852741 8.472465 29 C 11.946566 11.104271 8.927290 7.939531 7.458257 30 C 10.582906 9.801028 7.599496 6.570239 6.128378 31 C 14.275232 13.507081 11.260955 10.247772 9.827297 32 H 1.080222 3.136797 4.463228 4.872366 5.422558 33 H 3.150749 1.079561 2.876238 4.063180 4.429515 34 H 5.114289 5.456709 4.160450 2.759038 2.218837 35 H 7.388901 6.923182 6.350475 5.378565 3.808659 36 H 5.948080 4.887852 2.756672 2.177050 2.211845 37 H 9.280634 9.331250 7.031294 5.734905 5.865356 38 H 11.217270 10.980699 8.581499 7.387979 7.381970 39 H 13.426790 12.996852 10.610764 9.476781 9.301060 40 H 12.369684 11.384696 9.321344 8.419800 7.838550 41 H 9.905303 8.995764 6.904439 5.948993 5.399695 42 H 4.146002 2.666482 1.086265 2.176918 2.909635 43 H 3.904388 3.175233 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639435 3.736324 4.063107 3.647041 2.644789 22 C 3.099930 4.140117 4.651114 4.587259 3.859701 23 C 4.749011 5.598098 6.322286 6.625514 6.125569 24 C 4.816337 5.540970 5.958124 6.140076 5.726266 25 C 6.051667 6.590516 6.814218 7.020206 6.768549 26 C 7.167264 7.706655 8.040066 8.342153 8.096236 27 C 8.355344 8.782893 8.981244 9.285593 9.141804 28 C 8.586436 8.895692 8.866557 9.092071 9.055701 29 C 7.689893 7.958236 7.780307 7.903457 7.898060 30 C 6.382017 6.755411 6.677966 6.777878 6.667311 31 C 9.942697 10.175557 10.060880 10.290296 10.328276 32 H 5.565082 6.211111 6.910004 6.552804 5.720070 33 H 5.519521 6.128491 6.022471 4.935702 3.927293 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389704 4.380083 3.703757 2.710568 37 H 5.578368 6.372512 7.184019 7.592895 7.136256 38 H 7.267382 7.897217 8.411191 8.766376 8.440125 39 H 9.239970 9.677522 9.946958 10.301769 10.149778 40 H 8.149481 8.314391 7.949801 7.997536 8.087870 41 H 5.790824 6.124721 5.892623 5.867749 5.777405 42 H 4.306615 5.248782 5.273360 4.272658 2.967533 43 H 4.679047 5.877251 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539755 1.475920 0.000000 26 C 6.093678 4.721357 3.029046 2.508472 1.400524 27 C 7.279201 5.973948 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209881 4.270527 2.794738 29 C 6.491337 5.521349 4.950594 3.765263 2.421938 30 C 5.131748 4.136492 3.768433 2.486132 1.399973 31 C 8.829007 7.727454 6.621136 5.705849 4.230073 32 H 6.300763 7.323046 9.049691 9.458543 10.885547 33 H 5.007832 6.460116 8.795751 8.607184 9.783354 34 H 2.958770 3.073032 4.309339 4.679922 6.007689 35 H 4.901598 5.297813 6.721002 6.270054 6.935878 36 H 1.085128 2.129156 4.479520 3.911480 4.949062 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288569 4.840786 2.737958 2.738086 2.162528 39 H 8.220287 6.865578 5.071768 4.653483 3.404588 40 H 6.952181 6.157074 5.889964 4.632744 3.404698 41 H 4.482513 3.743049 4.034685 2.678468 2.147337 42 H 2.758341 4.153782 6.486902 6.217220 7.368755 43 H 3.079320 4.114852 6.092304 6.150188 7.437998 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916816 13.233456 13.607442 12.724201 11.350955 33 H 11.054322 12.178772 12.173426 11.038286 9.790387 34 H 6.978908 8.239957 8.644948 7.892774 6.566240 35 H 8.115218 8.935448 8.728537 7.652020 6.682308 36 H 6.252244 7.321421 7.322278 6.251618 4.964227 37 H 2.923187 4.253367 5.283249 5.303822 4.304281 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610636 9.731573 9.776938 8.708681 7.441633 43 H 8.506150 9.732165 10.013849 9.130686 7.814699 31 32 33 34 35 31 C 0.000000 32 H 15.015946 0.000000 33 H 13.462112 4.166288 0.000000 34 H 10.032622 5.508590 6.080833 0.000000 35 H 9.832915 7.932011 7.018376 4.190829 0.000000 36 H 8.640099 6.871129 4.871148 3.968231 5.152901 37 H 6.623092 9.745347 9.773913 5.012576 7.523085 38 H 4.583197 11.782326 11.260463 6.919330 8.556570 39 H 2.675308 14.049694 13.150994 9.044151 9.888485 40 H 2.676166 13.188659 11.224769 8.475749 7.744319 41 H 4.596527 10.717819 8.918637 6.129785 5.927899 42 H 11.084930 5.195144 2.573225 4.783076 6.261053 43 H 11.377308 4.811191 3.529850 4.756751 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590230 2.280113 0.000000 39 H 8.311041 4.707123 2.454276 0.000000 40 H 6.582382 6.321485 4.956178 4.302434 0.000000 41 H 4.185667 4.775806 4.295743 4.955199 2.475998 42 H 2.492356 7.493158 8.823826 10.686757 8.987122 43 H 3.221970 6.970019 8.510227 10.583703 9.587314 41 42 43 41 H 0.000000 42 H 6.647897 0.000000 43 H 7.215544 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252947 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3151452916 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2810142924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1754. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1754. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2431 2006. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001615 -0.000000411 0.000000095 2 9 -0.000000091 -0.000002476 -0.000000195 3 9 -0.000001320 0.000001149 -0.000000065 4 8 0.000001623 0.000000699 0.000000066 5 1 0.000001705 0.000000664 0.000000240 6 7 0.000000526 0.000002041 0.000000072 7 7 0.000001345 0.000001421 0.000000191 8 7 0.000000599 0.000001844 0.000000203 9 7 0.000000001 0.000000041 0.000000006 10 7 -0.000001724 -0.000001470 -0.000000106 11 6 0.000001121 0.000001340 0.000000320 12 6 -0.000000083 0.000002072 0.000000097 13 6 0.000000451 0.000001996 0.000000046 14 6 0.000000462 0.000000457 0.000000200 15 6 -0.000000165 0.000000333 0.000000032 16 6 0.000000145 -0.000000858 -0.000000005 17 6 -0.000000609 -0.000001718 -0.000000155 18 6 -0.000001512 -0.000001355 -0.000000247 19 6 -0.000001842 -0.000000351 -0.000000289 20 6 -0.000001207 0.000000065 0.000000203 21 6 0.000000172 0.000000771 -0.000000193 22 6 0.000000361 0.000000158 0.000000118 23 6 0.000001469 -0.000000686 -0.000000039 24 6 0.000000499 -0.000000476 0.000000022 25 6 0.000000026 -0.000000697 -0.000000079 26 6 0.000000553 -0.000001054 -0.000000055 27 6 0.000000085 -0.000001136 -0.000000005 28 6 -0.000000894 -0.000001066 -0.000000046 29 6 -0.000001430 -0.000000786 -0.000000049 30 6 -0.000000949 -0.000000568 -0.000000089 31 6 -0.000001305 -0.000001467 -0.000000477 32 1 0.000001705 0.000001126 0.000000192 33 1 -0.000000675 0.000002502 0.000000155 34 1 0.000000897 -0.000001047 -0.000000001 35 1 -0.000001988 -0.000002039 -0.000000322 36 1 -0.000000527 0.000001099 0.000000117 37 1 0.000002000 -0.000001071 0.000000058 38 1 0.000001310 -0.000001100 0.000000013 39 1 0.000000536 -0.000001492 -0.000000101 40 1 -0.000002161 -0.000000717 -0.000000202 41 1 -0.000001360 -0.000000313 -0.000000118 42 1 -0.000000308 0.000002183 0.000000153 43 1 0.000000942 0.000002391 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002502 RMS 0.000001006 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 0.000000059 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= 1.23D-11 DEPred=-4.26D-12 R=-2.89D+00 Trust test=-2.89D+00 RLast= 3.35D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00152 0.00172 0.00290 0.00947 0.01098 Eigenvalues --- 0.01252 0.01487 0.01523 0.01588 0.01795 Eigenvalues --- 0.01854 0.01881 0.01939 0.02017 0.02092 Eigenvalues --- 0.02099 0.02139 0.02152 0.02158 0.02188 Eigenvalues --- 0.02190 0.02212 0.02218 0.02232 0.02375 Eigenvalues --- 0.02430 0.02473 0.02485 0.02527 0.02605 Eigenvalues --- 0.02858 0.03262 0.04522 0.05038 0.05322 Eigenvalues --- 0.05544 0.05792 0.06420 0.06614 0.06718 Eigenvalues --- 0.07845 0.08132 0.09243 0.10077 0.12136 Eigenvalues --- 0.12950 0.15544 0.15853 0.15942 0.15973 Eigenvalues --- 0.16000 0.16001 0.16007 0.16097 0.16163 Eigenvalues --- 0.16611 0.17631 0.17765 0.20632 0.20811 Eigenvalues --- 0.22001 0.22640 0.22843 0.22935 0.23741 Eigenvalues --- 0.23912 0.24071 0.24402 0.24558 0.24906 Eigenvalues --- 0.24991 0.25067 0.25574 0.25953 0.27888 Eigenvalues --- 0.29130 0.30154 0.30457 0.31355 0.32349 Eigenvalues --- 0.33270 0.34034 0.34544 0.34747 0.35011 Eigenvalues --- 0.35102 0.35120 0.35278 0.35359 0.35403 Eigenvalues --- 0.35430 0.35498 0.35587 0.35750 0.35900 Eigenvalues --- 0.36024 0.36042 0.37821 0.40523 0.40866 Eigenvalues --- 0.42035 0.42551 0.44106 0.45836 0.46510 Eigenvalues --- 0.46717 0.47897 0.48259 0.48928 0.50032 Eigenvalues --- 0.50716 0.51035 0.51487 0.52537 0.53275 Eigenvalues --- 0.55248 0.56404 0.56955 0.57981 0.60295 Eigenvalues --- 0.64380 0.69584 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-8.61456987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13644 0.86356 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 3.29274 0.00000 -0.00000 0.00000 -0.00000 3.29274 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 0.00000 2.45961 R14 2.60217 -0.00000 -0.00000 0.00000 -0.00000 2.60217 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R17 2.04007 -0.00000 -0.00000 0.00000 -0.00000 2.04007 R18 2.86819 0.00000 -0.00000 0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 0.00000 -0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 0.00000 -0.00000 2.77512 R23 2.79376 0.00000 -0.00000 0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 -0.00000 0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 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1.79411 -0.00000 0.00000 -0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 -0.00000 0.00000 1.79353 A5 1.91005 0.00000 -0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 0.00000 2.09547 A7 2.27741 0.00000 -0.00000 0.00000 -0.00000 2.27741 A8 1.94966 -0.00000 -0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 -0.00000 0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 0.00000 2.12386 A12 1.92645 0.00000 -0.00000 0.00000 -0.00000 1.92645 A13 2.21262 0.00000 -0.00000 0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92503 0.00000 -0.00000 0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 -0.00000 0.00000 1.88949 A17 1.90518 -0.00000 -0.00000 0.00000 0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 0.00000 1.96135 A19 1.87611 -0.00000 -0.00000 0.00000 -0.00000 1.87611 A20 1.90611 0.00000 0.00000 -0.00000 0.00000 1.90611 A21 1.97533 0.00000 -0.00000 0.00000 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0.00000 0.00000 2.11846 A59 2.08780 0.00000 0.00000 -0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 -0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 -0.00000 0.00000 2.08874 A65 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 -0.00000 0.00000 -0.00000 2.09669 A68 2.09253 -0.00000 0.00000 -0.00000 0.00000 2.09253 A69 2.09395 0.00000 -0.00000 0.00000 -0.00000 2.09395 A70 2.08875 0.00000 0.00000 -0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 -0.00000 0.00000 2.09494 A72 2.09949 -0.00000 -0.00000 0.00000 -0.00000 2.09949 A73 2.10763 0.00000 -0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 0.00000 2.07958 A75 2.09598 0.00000 -0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 A77 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-0.00000 -0.00000 0.02159 D91 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 -0.00000 0.00000 3.13434 D94 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 -0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 -0.00000 0.00000 -0.00000 -3.14014 D99 3.12465 -0.00000 -0.00000 0.00000 0.00000 3.12465 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 -0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.173900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708067 5.250755 7.303192 2 9 0 -1.091585 8.017484 3.885158 3 9 0 3.926339 9.708382 4.030404 4 8 0 3.114431 5.636639 4.849338 5 1 0 3.289046 5.419100 3.912005 6 7 0 5.231338 7.470078 0.931296 7 7 0 4.367647 6.040614 2.442230 8 7 0 4.965564 7.083315 3.066995 9 7 0 2.060515 7.508355 8.471417 10 7 0 -0.517410 9.401920 15.385900 11 6 0 4.551003 6.321895 1.164608 12 6 0 5.469489 7.922547 2.151290 13 6 0 4.957403 7.164353 4.517658 14 6 0 3.556733 6.923831 5.050516 15 6 0 2.444218 8.031712 4.946882 16 6 0 1.085426 7.559549 4.605724 17 6 0 0.142496 8.435613 4.209664 18 6 0 0.383085 9.855026 4.363919 19 6 0 1.672050 10.260687 4.334282 20 6 0 2.684691 9.396687 4.460473 21 6 0 3.107286 7.546329 6.302345 22 6 0 2.326251 6.878730 7.363697 23 6 0 1.051686 5.472459 8.871406 24 6 0 1.337734 6.723956 9.342314 25 6 0 0.940410 7.282703 10.649324 26 6 0 0.404810 6.470868 11.657056 27 6 0 0.026013 7.010871 12.875458 28 6 0 0.185237 8.382415 13.105115 29 6 0 0.725810 9.203158 12.109318 30 6 0 1.099010 8.652058 10.893534 31 6 0 -0.203330 8.946359 14.366531 32 1 0 4.181076 5.675188 0.382429 33 1 0 5.988383 8.832225 2.413369 34 1 0 0.853047 6.506335 4.692643 35 1 0 -0.451558 10.488783 4.658485 36 1 0 3.749326 8.320828 6.709085 37 1 0 0.490837 4.681453 9.347161 38 1 0 0.289914 5.404112 11.500368 39 1 0 -0.386438 6.375164 13.650501 40 1 0 0.849736 10.264939 12.289451 41 1 0 1.518093 9.281382 10.117705 42 1 0 5.348604 8.135697 4.806488 43 1 0 5.602513 6.381441 4.924267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213041 0.000000 3 F 5.958381 5.297149 0.000000 4 O 2.854499 4.928350 4.231895 0.000000 5 H 3.745395 5.093353 4.337983 0.977961 0.000000 6 N 7.611826 7.000308 4.039492 4.815999 4.106536 7 N 5.596980 5.982748 4.021141 2.743704 1.926109 8 N 5.649329 6.183132 2.983139 2.948951 2.508858 9 N 2.566267 5.588266 5.295660 4.211118 5.163576 10 N 9.354951 11.597991 12.197874 11.763790 12.728010 11 C 6.849221 6.489624 4.480098 4.013795 3.155275 12 C 6.915841 6.786973 3.016884 4.248663 3.757884 13 C 4.688202 6.141510 2.787937 2.416705 2.489204 14 C 3.360252 4.915384 2.988471 1.375851 1.905802 15 C 3.718580 3.691797 2.418229 2.488990 2.934356 16 C 3.604795 2.338439 3.608221 2.806027 3.149398 17 C 4.707892 1.342792 3.996191 4.132291 4.369065 18 C 5.620873 2.404251 3.561935 5.048828 5.322243 19 C 5.823671 3.587666 2.340770 4.871095 5.121910 20 C 5.120898 4.061213 1.350482 3.804452 4.060451 21 C 2.868652 4.867782 3.241456 2.399624 3.204975 22 C 1.742445 5.007854 4.655970 2.913077 3.869325 23 C 1.714434 5.994449 7.045706 4.523152 5.440982 24 C 2.542732 6.111902 6.619974 4.952347 5.915955 25 C 3.989325 7.100904 7.655703 6.409035 7.374319 26 C 4.705666 8.064342 9.002693 7.374484 8.331318 27 C 6.080910 9.115250 10.036139 8.708929 9.670812 28 C 6.766728 9.315097 9.904767 9.180267 10.145350 29 C 6.299617 8.505618 8.704452 8.434031 9.385372 30 C 4.983009 7.370124 7.497478 7.048899 7.999377 31 C 8.197663 10.559875 11.156629 10.608428 11.573044 32 H 7.361581 6.749550 5.444195 4.592656 3.649548 33 H 7.420134 7.277081 2.763056 4.940173 4.602364 34 H 3.020349 2.591756 4.487403 2.427916 2.779490 35 H 6.252631 2.667392 4.491046 6.024616 6.344370 36 H 3.734307 5.612575 3.021916 3.326653 4.056543 37 H 2.446133 6.592923 8.083353 5.293963 6.157517 38 H 4.432941 8.168823 9.356853 7.229673 8.159551 39 H 6.777875 9.927556 11.056974 9.500631 10.452825 40 H 7.123311 8.913580 8.831031 9.050154 9.980681 41 H 4.919708 6.874045 6.560275 6.602131 7.520918 42 H 5.273512 6.506832 2.257982 3.352411 3.524455 43 H 4.701536 6.969026 3.831068 2.598249 2.702389 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179793 6.620289 6.150426 0.000000 10 N 15.675322 14.237302 13.681899 7.618488 0.000000 11 C 1.354849 1.321006 2.090621 7.810229 15.408456 12 C 1.322811 2.200085 1.340435 7.192821 14.600905 13 C 3.609778 2.432694 1.452947 4.913503 12.373317 14 C 4.480030 2.870682 2.438154 3.779272 11.382431 15 C 4.920203 3.733274 3.284907 3.583781 10.937176 16 C 5.540579 4.214361 4.201185 3.987105 11.053308 17 C 6.129949 5.168341 5.137742 4.764572 11.237326 18 C 6.401284 5.841178 5.510309 5.019181 11.067984 19 C 5.660066 5.353048 4.748573 4.984188 11.299092 20 C 4.759446 4.262497 3.534947 4.476948 11.385009 21 C 5.776295 4.330840 3.759663 2.408743 9.954527 22 C 7.082726 5.393568 5.046729 1.301571 8.877423 23 C 9.192678 7.256218 7.183626 2.307076 7.767970 24 C 9.298499 7.566934 7.257404 1.377009 6.865711 25 C 10.624841 8.980263 8.586811 2.459437 5.389942 26 C 11.804056 10.040031 9.744984 3.737116 4.831753 27 C 13.037227 11.342109 10.982274 4.876706 3.509237 28 C 13.209745 11.690753 11.193883 5.074623 2.595205 29 C 12.175859 10.803576 10.209449 4.229435 3.510141 30 C 10.849858 9.430174 8.869380 2.845909 4.832852 31 C 14.567792 13.096799 12.564549 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560900 16.157612 33 H 2.150605 3.228113 2.128866 7.340349 14.523651 34 H 5.852005 4.199246 4.459645 4.091596 11.162809 35 H 7.436386 6.922625 6.593577 5.452698 10.782534 36 H 6.025196 4.877269 4.034290 2.572549 9.729384 37 H 10.053635 8.034616 8.076670 3.349954 7.730831 38 H 11.848678 9.954040 9.787911 4.091138 5.633082 39 H 13.947632 12.179433 11.880909 5.839059 3.491421 40 H 12.490692 11.277783 10.588506 4.862317 3.493120 41 H 10.072692 8.805422 8.150402 2.479538 5.649043 42 H 3.933690 3.307774 2.068831 4.963547 12.162952 43 H 4.155324 2.793128 2.085135 5.137894 12.490897 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614081 1.517783 0.000000 15 C 4.654848 4.120621 2.693073 1.573477 0.000000 16 C 5.038183 5.037462 3.893088 2.590238 1.478392 17 C 5.759783 5.733847 4.989418 3.827471 2.450419 18 C 6.331678 5.873816 5.309213 4.374398 2.812932 19 C 5.818014 4.965169 4.518236 3.898670 2.437181 20 C 4.878544 3.906472 3.186190 2.687680 1.468869 21 C 5.475390 4.790909 2.598836 1.468530 1.585099 22 C 6.609712 6.175653 3.886448 2.620482 2.680351 23 C 8.506556 8.407132 6.088699 4.793844 4.887823 24 C 8.795545 8.379669 6.047583 4.835642 4.717453 25 C 10.194085 9.650831 7.331273 6.190362 5.944771 26 C 11.282933 10.868208 8.495766 7.333905 7.184836 27 C 12.573552 12.061110 9.705410 8.585061 8.351776 28 C 12.879493 12.170500 9.899579 8.852740 8.472470 29 C 11.946566 11.104269 8.927285 7.939530 7.458264 30 C 10.582907 9.801026 7.599491 6.570238 6.128384 31 C 14.275232 13.507079 11.260951 10.247771 9.827303 32 H 1.080222 3.136797 4.463228 4.872366 5.422555 33 H 3.150749 1.079561 2.876238 4.063180 4.429516 34 H 5.114287 5.456708 4.160450 2.759038 2.218837 35 H 7.388893 6.923178 6.350475 5.378565 3.808660 36 H 5.948079 4.887851 2.756672 2.177049 2.211845 37 H 9.280634 9.331250 7.031295 5.734905 5.865356 38 H 11.217270 10.980700 8.581500 7.387980 7.381971 39 H 13.426790 12.996851 10.610763 9.476781 9.301063 40 H 12.369685 11.384693 9.321338 8.419799 7.838559 41 H 9.905304 8.995762 6.904433 5.948991 5.399703 42 H 4.146002 2.666482 1.086265 2.176918 2.909636 43 H 3.904389 3.175233 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639435 3.736325 4.063109 3.647043 2.644789 22 C 3.099932 4.140121 4.651118 4.587262 3.859702 23 C 4.749013 5.598102 6.322290 6.625517 6.125569 24 C 4.816343 5.540980 5.958135 6.140083 5.726269 25 C 6.051676 6.590531 6.814233 7.020217 6.768554 26 C 7.167270 7.706665 8.040077 8.342161 8.096239 27 C 8.355352 8.782907 8.981259 9.285603 9.141808 28 C 8.586448 8.895713 8.866579 9.092086 9.055708 29 C 7.689909 7.958261 7.780334 7.903475 7.898069 30 C 6.382031 6.755435 6.677990 6.777895 6.667318 31 C 9.942710 10.175579 10.060904 10.290312 10.328283 32 H 5.565077 6.211103 6.909996 6.552797 5.720067 33 H 5.519521 6.128489 6.022469 4.935701 3.927293 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389705 4.380085 3.703758 2.710568 37 H 5.578369 6.372514 7.184022 7.592896 7.136256 38 H 7.267384 7.897221 8.411196 8.766380 8.440127 39 H 9.239976 9.677533 9.946971 10.301777 10.149781 40 H 8.149500 8.314420 7.949833 7.997558 8.087881 41 H 5.790842 6.124749 5.892653 5.867770 5.777414 42 H 4.306616 5.248782 5.273361 4.272659 2.967534 43 H 4.679047 5.877250 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093679 4.721358 3.029046 2.508472 1.400524 27 C 7.279201 5.973949 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209882 4.270527 2.794738 29 C 6.491336 5.521349 4.950594 3.765263 2.421938 30 C 5.131747 4.136492 3.768434 2.486132 1.399973 31 C 8.829006 7.727454 6.621136 5.705849 4.230073 32 H 6.300762 7.323045 9.049691 9.458543 10.885548 33 H 5.007832 6.460116 8.795751 8.607183 9.783353 34 H 2.958770 3.073034 4.309340 4.679927 6.007697 35 H 4.901601 5.297818 6.721008 6.270067 6.935898 36 H 1.085128 2.129156 4.479520 3.911479 4.949060 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288570 4.840787 2.737957 2.738086 2.162528 39 H 8.220288 6.865579 5.071768 4.653483 3.404588 40 H 6.952180 6.157074 5.889964 4.632744 3.404698 41 H 4.482512 3.743049 4.034686 2.678468 2.147337 42 H 2.758342 4.153781 6.486902 6.217219 7.368752 43 H 3.079321 4.114852 6.092305 6.150186 7.437994 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916816 13.233456 13.607444 12.724203 11.350957 33 H 11.054322 12.178772 12.173424 11.038283 9.790385 34 H 6.978913 8.239964 8.644959 7.892789 6.566253 35 H 8.115233 8.935468 8.728565 7.652055 6.682340 36 H 6.252244 7.321420 7.322275 6.251613 4.964222 37 H 2.923187 4.253367 5.283249 5.303823 4.304282 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610635 9.731571 9.776933 8.708675 7.441627 43 H 8.506149 9.732161 10.013842 9.130677 7.814691 31 32 33 34 35 31 C 0.000000 32 H 15.015947 0.000000 33 H 13.462110 4.166288 0.000000 34 H 10.032634 5.508586 6.080833 0.000000 35 H 9.832947 7.932001 7.018374 4.190829 0.000000 36 H 8.640095 6.871128 4.871148 3.968231 5.152904 37 H 6.623093 9.745347 9.773914 5.012577 7.523089 38 H 4.583197 11.782325 11.260464 6.919331 8.556578 39 H 2.675308 14.049694 13.150993 9.044156 9.888502 40 H 2.676166 13.188662 11.224765 8.475766 7.744360 41 H 4.596527 10.717822 8.918633 6.129802 5.927936 42 H 11.084925 5.195144 2.573225 4.783076 6.261054 43 H 11.377300 4.811192 3.529850 4.756750 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590232 2.280111 0.000000 39 H 8.311041 4.707123 2.454275 0.000000 40 H 6.582376 6.321487 4.956178 4.302434 0.000000 41 H 4.185660 4.775808 4.295743 4.955199 2.475998 42 H 2.492356 7.493158 8.823827 10.686756 8.987114 43 H 3.221971 6.970020 8.510228 10.583701 9.587303 41 42 43 41 H 0.000000 42 H 6.647889 0.000000 43 H 7.215534 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252944 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3149301142 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2807991202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 8. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2860 1719. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 733 589. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001637 -0.000000435 0.000000114 2 9 -0.000000081 -0.000002450 -0.000000141 3 9 -0.000001314 0.000001155 -0.000000127 4 8 0.000001635 0.000000699 0.000000059 5 1 0.000001699 0.000000672 0.000000250 6 7 0.000000489 0.000002049 0.000000113 7 7 0.000001318 0.000001354 0.000000156 8 7 0.000000629 0.000001850 0.000000247 9 7 -0.000000046 0.000000057 -0.000000009 10 7 -0.000001757 -0.000001477 -0.000000196 11 6 0.000001139 0.000001392 0.000000337 12 6 -0.000000065 0.000002072 -0.000000015 13 6 0.000000457 0.000001996 0.000000078 14 6 0.000000371 0.000000400 0.000000155 15 6 -0.000000080 0.000000344 0.000000017 16 6 0.000000120 -0.000000842 -0.000000067 17 6 -0.000000633 -0.000001789 -0.000000170 18 6 -0.000001469 -0.000001254 -0.000000180 19 6 -0.000001832 -0.000000408 -0.000000212 20 6 -0.000001287 0.000000097 0.000000112 21 6 0.000000195 0.000000800 -0.000000190 22 6 0.000000388 0.000000143 0.000000132 23 6 0.000001518 -0.000000687 -0.000000032 24 6 0.000000474 -0.000000479 0.000000038 25 6 0.000000049 -0.000000689 -0.000000062 26 6 0.000000622 -0.000001052 -0.000000080 27 6 0.000000110 -0.000001246 -0.000000011 28 6 -0.000000888 -0.000001115 -0.000000151 29 6 -0.000001446 -0.000000708 -0.000000168 30 6 -0.000000972 -0.000000607 -0.000000110 31 6 -0.000001352 -0.000001369 -0.000000199 32 1 0.000001701 0.000001132 0.000000205 33 1 -0.000000669 0.000002506 0.000000169 34 1 0.000000901 -0.000001060 -0.000000015 35 1 -0.000001982 -0.000002057 -0.000000263 36 1 -0.000000520 0.000001097 0.000000137 37 1 0.000001999 -0.000001066 0.000000057 38 1 0.000001360 -0.000001100 0.000000039 39 1 0.000000558 -0.000001495 -0.000000067 40 1 -0.000002225 -0.000000692 -0.000000207 41 1 -0.000001398 -0.000000306 -0.000000125 42 1 -0.000000305 0.000002191 0.000000151 43 1 0.000000956 0.000002382 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002506 RMS 0.000001009 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 0.000000051 Search for a local minimum. Step number 31 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 DE= -3.77D-11 DEPred=-1.17D-11 R= 3.22D+00 Trust test= 3.22D+00 RLast= 2.34D-05 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00168 0.00262 0.00333 0.00927 0.01101 Eigenvalues --- 0.01245 0.01474 0.01494 0.01567 0.01795 Eigenvalues --- 0.01857 0.01883 0.01905 0.02015 0.02097 Eigenvalues --- 0.02099 0.02123 0.02152 0.02158 0.02188 Eigenvalues --- 0.02191 0.02212 0.02218 0.02230 0.02344 Eigenvalues --- 0.02423 0.02465 0.02495 0.02525 0.02598 Eigenvalues --- 0.02798 0.03269 0.04249 0.05030 0.05322 Eigenvalues --- 0.05475 0.05773 0.06404 0.06559 0.06706 Eigenvalues --- 0.07778 0.08145 0.09181 0.10020 0.12136 Eigenvalues --- 0.12937 0.15301 0.15847 0.15884 0.15944 Eigenvalues --- 0.15986 0.16000 0.16002 0.16008 0.16112 Eigenvalues --- 0.16564 0.17604 0.17700 0.20568 0.20745 Eigenvalues --- 0.21992 0.22344 0.22804 0.22933 0.23733 Eigenvalues --- 0.23894 0.24044 0.24387 0.24500 0.24906 Eigenvalues --- 0.24989 0.25065 0.25348 0.25946 0.27878 Eigenvalues --- 0.29140 0.29854 0.30415 0.31273 0.32289 Eigenvalues --- 0.33238 0.34113 0.34454 0.34717 0.35009 Eigenvalues --- 0.35075 0.35106 0.35273 0.35364 0.35400 Eigenvalues --- 0.35430 0.35486 0.35576 0.35747 0.35895 Eigenvalues --- 0.36029 0.36040 0.37357 0.40142 0.40881 Eigenvalues --- 0.42007 0.42548 0.44191 0.45821 0.46397 Eigenvalues --- 0.46658 0.47870 0.48363 0.48758 0.49898 Eigenvalues --- 0.50405 0.51010 0.51300 0.52534 0.53201 Eigenvalues --- 0.55410 0.56293 0.56976 0.57915 0.60260 Eigenvalues --- 0.64387 0.69093 1.28477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.45515337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68235566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87611 -0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A26 2.02658 -0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A30 2.09352 0.00000 0.00000 0.00000 0.00000 2.09353 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 -0.00000 -0.00000 2.08256 A33 2.10188 -0.00000 0.00000 0.00000 0.00000 2.10188 A34 2.10833 0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 -0.00000 0.00000 -0.00000 -0.00000 2.07570 A36 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 -0.00000 0.00000 0.00000 0.00000 2.12495 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 -0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 -0.00000 0.00000 -0.00000 -0.00000 2.13129 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24875 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 -0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 0.00000 0.00000 -0.00000 -0.00000 2.10230 A63 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09669 A68 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 -0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.13315 -0.00000 0.00000 -0.00001 -0.00001 3.13315 D3 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12271 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0.00001 1.21646 D23 2.27304 0.00000 0.00000 0.00001 0.00001 2.27305 D24 0.12055 0.00000 0.00000 0.00001 0.00001 0.12055 D25 -1.95258 -0.00000 0.00000 0.00001 0.00001 -1.95257 D26 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D27 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13511 D30 1.17441 -0.00000 0.00000 -0.00000 -0.00000 1.17440 D31 -1.31615 -0.00000 0.00000 -0.00001 -0.00001 -1.31616 D32 -2.62173 0.00000 0.00000 -0.00000 -0.00000 -2.62173 D33 -2.99869 0.00000 0.00000 -0.00000 -0.00000 -2.99869 D34 0.79394 -0.00000 0.00000 -0.00001 -0.00001 0.79393 D35 -0.51163 0.00000 0.00000 -0.00000 -0.00000 -0.51163 D36 -0.90097 0.00000 0.00000 -0.00000 -0.00000 -0.90097 D37 2.89166 -0.00000 0.00000 -0.00001 -0.00001 2.89165 D38 1.58609 0.00000 0.00000 -0.00000 -0.00000 1.58608 D39 -0.03362 0.00000 0.00000 0.00001 0.00001 -0.03361 D40 -2.58405 -0.00000 0.00000 0.00001 0.00001 -2.58404 D41 2.44632 0.00000 0.00000 0.00001 0.00001 2.44633 D42 -0.10412 -0.00000 0.00000 0.00001 0.00001 -0.10411 D43 0.07995 0.00000 0.00000 -0.00001 -0.00001 0.07994 D44 2.67474 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 -0.00001 -0.00001 -2.88748 D48 0.27080 -0.00000 0.00000 -0.00000 -0.00000 0.27080 D49 -0.26608 -0.00000 0.00000 -0.00000 -0.00000 -0.26608 D50 2.89221 0.00000 0.00000 -0.00000 -0.00000 2.89221 D51 2.29320 -0.00000 0.00000 -0.00000 -0.00000 2.29320 D52 -0.83170 0.00000 0.00000 -0.00000 -0.00000 -0.83170 D53 0.04287 0.00000 0.00000 0.00001 0.00001 0.04288 D54 3.07869 0.00000 0.00000 0.00000 0.00000 3.07869 D55 -2.52965 0.00000 0.00000 0.00001 0.00001 -2.52965 D56 0.50617 0.00000 0.00000 0.00000 0.00000 0.50617 D57 1.20081 0.00000 0.00000 0.00001 0.00001 1.20082 D58 -2.04656 0.00000 0.00000 0.00001 0.00001 -2.04655 D59 -0.22920 0.00000 0.00000 0.00000 0.00000 -0.22919 D60 -2.56898 0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13068 D64 -0.20537 0.00000 0.00000 0.00000 0.00000 -0.20536 D65 -0.02780 0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48988 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69896 D73 2.78065 -0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06325 0.00000 0.00000 0.00004 0.00004 -0.06321 D76 3.06194 0.00000 0.00000 0.00004 0.00004 3.06198 D77 1.27095 0.00000 0.00000 0.00004 0.00004 1.27099 D78 -1.88704 0.00000 0.00000 0.00004 0.00004 -1.88701 D79 -2.67954 0.00000 0.00000 0.00004 0.00004 -2.67950 D80 0.44565 0.00000 0.00000 0.00004 0.00004 0.44569 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D82 3.13962 -0.00000 0.00000 -0.00001 -0.00001 3.13962 D83 -3.12179 0.00000 0.00000 0.00000 0.00000 -3.12178 D84 0.00988 -0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95344 0.00000 0.00000 0.00003 0.00003 -2.95341 D86 0.18856 0.00000 0.00000 0.00003 0.00003 0.18859 D87 0.19850 0.00000 0.00000 0.00003 0.00003 0.19852 D88 -2.94269 0.00000 0.00000 0.00003 0.00003 -2.94266 D89 -3.13236 0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02159 0.00000 0.00000 0.00000 0.00000 0.02159 D91 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00686 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12465 0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 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=-2.613795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708127 5.250728 7.303210 2 9 0 -1.091587 8.017538 3.885249 3 9 0 3.926360 9.708371 4.030397 4 8 0 3.114423 5.636634 4.849325 5 1 0 3.289025 5.419101 3.911988 6 7 0 5.231314 7.470074 0.931273 7 7 0 4.367613 6.040614 2.442206 8 7 0 4.965552 7.083303 3.066973 9 7 0 2.060532 7.508346 8.471415 10 7 0 -0.517501 9.401944 15.385850 11 6 0 4.550963 6.321900 1.164585 12 6 0 5.469483 7.922531 2.151267 13 6 0 4.957407 7.164331 4.517635 14 6 0 3.556741 6.923819 5.050509 15 6 0 2.444239 8.031715 4.946900 16 6 0 1.085434 7.559570 4.605764 17 6 0 0.142505 8.435648 4.209731 18 6 0 0.383116 9.855058 4.363993 19 6 0 1.672085 10.260702 4.334332 20 6 0 2.684718 9.396690 4.460495 21 6 0 3.107319 7.546312 6.302349 22 6 0 2.326285 6.878714 7.363703 23 6 0 1.051735 5.472437 8.871419 24 6 0 1.337759 6.723944 9.342315 25 6 0 0.940414 7.282698 10.649316 26 6 0 0.404851 6.470859 11.657064 27 6 0 0.026031 7.010870 12.875455 28 6 0 0.185194 8.382425 13.105085 29 6 0 0.725730 9.203173 12.109272 30 6 0 1.098955 8.652065 10.893499 31 6 0 -0.203400 8.946377 14.366489 32 1 0 4.181018 5.675204 0.382406 33 1 0 5.988394 8.832199 2.413348 34 1 0 0.853044 6.506358 4.692681 35 1 0 -0.451514 10.488822 4.658583 36 1 0 3.749374 8.320799 6.709089 37 1 0 0.490895 4.681428 9.347179 38 1 0 0.290004 5.404095 11.500397 39 1 0 -0.386391 6.375159 13.650512 40 1 0 0.849608 10.264963 12.289384 41 1 0 1.518010 9.281392 10.117657 42 1 0 5.348620 8.135671 4.806468 43 1 0 5.602515 6.381412 4.924233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213070 0.000000 3 F 5.958392 5.297148 0.000000 4 O 2.854495 4.928354 4.231894 0.000000 5 H 3.745393 5.093363 4.337978 0.977960 0.000000 6 N 7.611828 7.000341 4.039487 4.816000 4.106536 7 N 5.596976 5.982764 4.021131 2.743702 1.926107 8 N 5.649323 6.183147 2.983135 2.948950 2.508857 9 N 2.566268 5.588206 5.295665 4.211120 5.163576 10 N 9.354950 11.597844 12.197873 11.763792 12.728008 11 C 6.849222 6.489651 4.480088 4.013794 3.155275 12 C 6.915840 6.786999 3.016883 4.248664 3.757885 13 C 4.688189 6.141515 2.787938 2.416706 2.489204 14 C 3.360248 4.915385 2.988474 1.375851 1.905802 15 C 3.718594 3.691797 2.418230 2.488992 2.934358 16 C 3.604818 2.338439 3.608220 2.806030 3.149404 17 C 4.707919 1.342792 3.996190 4.132295 4.369072 18 C 5.620899 2.404251 3.561935 5.048831 5.322249 19 C 5.823691 3.587666 2.340770 4.871095 5.121911 20 C 5.120914 4.061213 1.350482 3.804452 4.060451 21 C 2.868652 4.867776 3.241465 2.399625 3.204976 22 C 1.742446 5.007835 4.655977 2.913078 3.869325 23 C 1.714434 5.994436 7.045715 4.523150 5.440980 24 C 2.542732 6.111848 6.619980 4.952347 5.915954 25 C 3.989324 7.100819 7.655707 6.409036 7.374317 26 C 4.705666 8.064283 9.002697 7.374485 8.331318 27 C 6.080910 9.115167 10.036142 8.708930 9.670812 28 C 6.766728 9.314971 9.904767 9.180268 10.145348 29 C 6.299615 8.505465 8.704452 8.434032 9.385369 30 C 4.983007 7.369985 7.497478 7.048900 7.999373 31 C 8.197663 10.559736 11.156629 10.608429 11.573042 32 H 7.361583 6.749578 5.444183 4.592655 3.649547 33 H 7.420132 7.277107 2.763061 4.940175 4.602364 34 H 3.020370 2.591756 4.487401 2.427919 2.779498 35 H 6.252658 2.667393 4.491046 6.024618 6.344376 36 H 3.734301 5.612570 3.021932 3.326654 4.056544 37 H 2.446133 6.592918 8.083362 5.293960 6.157515 38 H 4.432942 8.168804 9.356857 7.229673 8.159553 39 H 6.777875 9.927491 11.056977 9.500632 10.452826 40 H 7.123309 8.913397 8.831028 9.050155 9.980676 41 H 4.919706 6.873881 6.560274 6.602131 7.520912 42 H 5.273500 6.506833 2.257986 3.352411 3.524455 43 H 4.701514 6.969031 3.831070 2.598251 2.702392 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179796 6.620288 6.150431 0.000000 10 N 15.675324 14.237302 13.681911 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408451 12 C 1.322811 2.200085 1.340435 7.192827 14.600918 13 C 3.609778 2.432694 1.452947 4.913512 12.373343 14 C 4.480033 2.870680 2.438155 3.779274 11.382435 15 C 4.920212 3.733274 3.284910 3.583762 10.937144 16 C 5.540597 4.214369 4.201193 3.987066 11.053234 17 C 6.129975 5.168352 5.137754 4.764521 11.237213 18 C 6.401308 5.841187 5.510319 5.019133 11.067870 19 C 5.660082 5.353051 4.748578 4.984156 11.299018 20 C 4.759455 4.262495 3.534950 4.476933 11.384973 21 C 5.776299 4.330839 3.759663 2.408744 9.954530 22 C 7.082730 5.393566 5.046729 1.301571 8.877423 23 C 9.192679 7.256214 7.183623 2.307076 7.767969 24 C 9.298501 7.566932 7.257406 1.377009 6.865711 25 C 10.624843 8.980262 8.586817 2.459437 5.389942 26 C 11.804057 10.040029 9.744986 3.737114 4.831753 27 C 13.037229 11.342108 10.982279 4.876705 3.509237 28 C 13.209747 11.690752 11.193893 5.074624 2.595205 29 C 12.175861 10.803575 10.209462 4.229437 3.510142 30 C 10.849860 9.430173 8.869392 2.845913 4.832852 31 C 14.567794 13.096799 12.564561 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560896 16.157599 33 H 2.150605 3.228113 2.128866 7.340358 14.523673 34 H 5.852024 4.199255 4.459654 4.091557 11.162736 35 H 7.436411 6.922634 6.593587 5.452642 10.782389 36 H 6.025200 4.877269 4.034290 2.572559 9.729403 37 H 10.053636 8.034611 8.076667 3.349953 7.730826 38 H 11.848679 9.954038 9.787908 4.091134 5.633082 39 H 13.947634 12.179433 11.880912 5.839057 3.491420 40 H 12.490694 11.277783 10.588523 4.862321 3.493120 41 H 10.072694 8.805420 8.150417 2.479544 5.649043 42 H 3.933690 3.307774 2.068831 4.963557 12.162983 43 H 4.155323 2.793131 2.085135 5.137910 12.490942 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614085 1.517783 0.000000 15 C 4.654853 4.120629 2.693072 1.573477 0.000000 16 C 5.038197 5.037477 3.893091 2.590239 1.478392 17 C 5.759804 5.733869 4.989422 3.827472 2.450419 18 C 6.331695 5.873836 5.309214 4.374399 2.812932 19 C 5.818023 4.965184 4.518236 3.898670 2.437180 20 C 4.878547 3.906481 3.186190 2.687681 1.468869 21 C 5.475392 4.790912 2.598834 1.468531 1.585098 22 C 6.609712 6.175656 3.886448 2.620482 2.680347 23 C 8.506554 8.407133 6.088695 4.793841 4.887824 24 C 8.795544 8.379673 6.047589 4.835642 4.717440 25 C 10.194082 9.650838 7.331285 6.190363 5.944751 26 C 11.282932 10.868211 8.495770 7.333904 7.184823 27 C 12.573551 12.061116 9.705420 8.585061 8.351757 28 C 12.879489 12.170511 9.899599 8.852743 8.472442 29 C 11.946561 11.104283 8.927313 7.939535 7.458228 30 C 10.582902 9.801039 7.599516 6.570243 6.128350 31 C 14.275228 13.507091 11.260974 10.247775 9.827272 32 H 1.080222 3.136797 4.463228 4.872366 5.422560 33 H 3.150749 1.079561 2.876238 4.063184 4.429525 34 H 5.114302 5.456723 4.160452 2.759038 2.218837 35 H 7.388912 6.923199 6.350475 5.378565 3.808659 36 H 5.948081 4.887855 2.756670 2.177050 2.211845 37 H 9.280633 9.331250 7.031289 5.734902 5.865359 38 H 11.217270 10.980699 8.581494 7.387976 7.381967 39 H 13.426789 12.996855 10.610768 9.476781 9.301049 40 H 12.369677 11.384711 9.321374 8.419805 7.838515 41 H 9.905297 8.995778 6.904466 5.948997 5.399660 42 H 4.146002 2.666482 1.086265 2.176918 2.909633 43 H 3.904389 3.175230 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337109 0.000000 21 C 2.639431 3.736321 4.063105 3.647041 2.644791 22 C 3.099920 4.140106 4.651106 4.587255 3.859701 23 C 4.749007 5.598094 6.322286 6.625517 6.125573 24 C 4.816311 5.540937 5.958096 6.140060 5.726259 25 C 6.051628 6.590463 6.814169 7.020176 6.768534 26 C 7.167239 7.706620 8.040034 8.342134 8.096226 27 C 8.355310 8.782843 8.981197 9.285564 9.141789 28 C 8.586383 8.895615 8.866482 9.092023 9.055677 29 C 7.689828 7.958140 7.780211 7.903395 7.898030 30 C 6.381955 6.755323 6.677879 6.777822 6.667283 31 C 9.942640 10.175472 10.060797 10.290242 10.328249 32 H 5.565091 6.211124 6.910013 6.552806 5.720069 33 H 5.519537 6.128512 6.022491 4.935719 3.927306 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478509 4.389702 4.380082 3.703759 2.710573 37 H 5.578369 6.372513 7.184024 7.592901 7.136262 38 H 7.267375 7.897207 8.411183 8.766372 8.440124 39 H 9.239944 9.677484 9.946922 10.301747 10.149767 40 H 8.149404 8.314276 7.949683 7.997459 8.087832 41 H 5.790748 6.124613 5.892514 5.867678 5.777368 42 H 4.306615 5.248782 5.273359 4.272656 2.967531 43 H 4.679049 5.877253 6.294618 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093677 4.721356 3.029047 2.508472 1.400524 27 C 7.279200 5.973948 4.410346 3.779687 2.421918 28 C 7.450846 6.309428 5.209880 4.270527 2.794738 29 C 6.491341 5.521350 4.950592 3.765263 2.421938 30 C 5.131752 4.136493 3.768431 2.486132 1.399973 31 C 8.829009 7.727454 6.621134 5.705848 4.230073 32 H 6.300763 7.323045 9.049689 9.458539 10.885541 33 H 5.007837 6.460121 8.795753 8.607191 9.783364 34 H 2.958765 3.073019 4.309330 4.679892 6.007648 35 H 4.901595 5.297803 6.721002 6.270020 6.935818 36 H 1.085128 2.129157 4.479519 3.911485 4.949070 37 H 4.931959 3.482944 1.080086 2.211125 2.943507 38 H 6.288566 4.840783 2.737961 2.738085 2.162528 39 H 8.220286 6.865577 5.071769 4.653483 3.404588 40 H 6.952187 6.157076 5.889961 4.632744 3.404698 41 H 4.482520 3.743052 4.034682 2.678467 2.147337 42 H 2.758339 4.153782 6.486899 6.217225 7.368766 43 H 3.079318 4.114852 6.092299 6.150197 7.438015 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916813 13.233451 13.607433 12.724189 11.350943 33 H 11.054328 12.178781 12.173441 11.038306 9.790405 34 H 6.978880 8.239920 8.644894 7.892708 6.566177 35 H 8.115179 8.935390 8.728442 7.651900 6.682202 36 H 6.252245 7.321426 7.322291 6.251639 4.964247 37 H 2.923189 4.253367 5.283246 5.303818 4.304277 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146872 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610640 9.731582 9.776958 8.708710 7.441658 43 H 8.506158 9.732180 10.013878 9.130726 7.814734 31 32 33 34 35 31 C 0.000000 32 H 15.015935 0.000000 33 H 13.462130 4.166288 0.000000 34 H 10.032564 5.508602 6.080847 0.000000 35 H 9.832810 7.932021 7.018396 4.190829 0.000000 36 H 8.640113 6.871129 4.871153 3.968227 5.152898 37 H 6.623089 9.745346 9.773915 5.012572 7.523091 38 H 4.583197 11.782327 11.260462 6.919321 8.556560 39 H 2.675307 14.049691 13.150999 9.044123 9.888441 40 H 2.676166 13.188643 11.224795 8.475672 7.744170 41 H 4.596527 10.717805 8.918660 6.129712 5.927766 42 H 11.084953 5.195144 2.573225 4.783075 6.261050 43 H 11.377341 4.811193 3.529845 4.756753 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590223 2.280121 0.000000 39 H 8.311042 4.707125 2.454276 0.000000 40 H 6.582409 6.321480 4.956178 4.302434 0.000000 41 H 4.185698 4.775801 4.295743 4.955199 2.475998 42 H 2.492354 7.493153 8.823820 10.686762 8.987159 43 H 3.221966 6.970011 8.510220 10.583713 9.587363 41 42 43 41 H 0.000000 42 H 6.647931 0.000000 43 H 7.215589 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252960 0.0642918 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3160006810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2818696626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000009 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3319 2715. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001613 -0.000000335 0.000000102 2 9 -0.000000132 -0.000002494 -0.000000181 3 9 -0.000001307 0.000001128 -0.000000034 4 8 0.000001471 0.000000610 0.000000104 5 1 0.000001709 0.000000660 0.000000194 6 7 0.000000476 0.000001929 0.000000129 7 7 0.000001374 0.000001342 0.000000179 8 7 0.000000608 0.000001862 0.000000155 9 7 0.000000015 0.000000019 0.000000038 10 7 -0.000001707 -0.000001500 -0.000000204 11 6 0.000001126 0.000001428 0.000000223 12 6 -0.000000091 0.000002166 0.000000128 13 6 0.000000419 0.000001898 0.000000111 14 6 0.000000710 0.000000993 0.000000164 15 6 -0.000000324 -0.000000058 -0.000000028 16 6 0.000000181 -0.000000871 -0.000000026 17 6 -0.000000534 -0.000001591 -0.000000175 18 6 -0.000001573 -0.000001416 -0.000000218 19 6 -0.000001782 -0.000000449 -0.000000188 20 6 -0.000001189 0.000000221 0.000000018 21 6 0.000000028 0.000000698 0.000000010 22 6 0.000000489 0.000000146 0.000000058 23 6 0.000001362 -0.000000689 0.000000012 24 6 0.000000556 -0.000000478 0.000000028 25 6 -0.000000007 -0.000000706 -0.000000071 26 6 0.000000564 -0.000001049 -0.000000036 27 6 0.000000059 -0.000001277 -0.000000078 28 6 -0.000000857 -0.000001097 -0.000000142 29 6 -0.000001370 -0.000000745 -0.000000143 30 6 -0.000000968 -0.000000559 -0.000000115 31 6 -0.000001378 -0.000001352 -0.000000202 32 1 0.000001721 0.000001124 0.000000207 33 1 -0.000000675 0.000002514 0.000000138 34 1 0.000000903 -0.000001061 -0.000000007 35 1 -0.000001970 -0.000002021 -0.000000287 36 1 -0.000000508 0.000001117 0.000000045 37 1 0.000001991 -0.000001078 0.000000062 38 1 0.000001316 -0.000001101 0.000000012 39 1 0.000000520 -0.000001495 -0.000000083 40 1 -0.000002150 -0.000000690 -0.000000186 41 1 -0.000001342 -0.000000312 -0.000000091 42 1 -0.000000293 0.000002178 0.000000137 43 1 0.000000946 0.000002391 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002514 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000055 Search for a local minimum. Step number 32 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 DE= 5.00D-11 DEPred=-2.61D-11 R=-1.91D+00 Trust test=-1.91D+00 RLast= 1.20D-04 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00151 0.00189 0.00287 0.00940 0.01103 Eigenvalues --- 0.01247 0.01472 0.01521 0.01584 0.01795 Eigenvalues --- 0.01857 0.01884 0.01928 0.02024 0.02091 Eigenvalues --- 0.02099 0.02136 0.02152 0.02158 0.02188 Eigenvalues --- 0.02194 0.02212 0.02219 0.02233 0.02365 Eigenvalues --- 0.02427 0.02474 0.02480 0.02524 0.02607 Eigenvalues --- 0.02821 0.03271 0.04603 0.05037 0.05315 Eigenvalues --- 0.05571 0.05806 0.06429 0.06620 0.06787 Eigenvalues --- 0.07764 0.08160 0.09206 0.10041 0.12127 Eigenvalues --- 0.12937 0.15472 0.15849 0.15940 0.15967 Eigenvalues --- 0.16000 0.16001 0.16008 0.16042 0.16116 Eigenvalues --- 0.16601 0.17659 0.17818 0.20529 0.20780 Eigenvalues --- 0.21991 0.22494 0.22798 0.22944 0.23738 Eigenvalues --- 0.23910 0.24076 0.24394 0.24576 0.24904 Eigenvalues --- 0.24994 0.25069 0.25422 0.25954 0.27967 Eigenvalues --- 0.29239 0.30106 0.30497 0.31305 0.32339 Eigenvalues --- 0.33262 0.33749 0.34448 0.34756 0.35009 Eigenvalues --- 0.35106 0.35114 0.35274 0.35362 0.35403 Eigenvalues --- 0.35432 0.35506 0.35596 0.35744 0.35844 Eigenvalues --- 0.36012 0.36050 0.36732 0.40258 0.41000 Eigenvalues --- 0.42009 0.42544 0.43990 0.45825 0.46547 Eigenvalues --- 0.46711 0.47907 0.48287 0.48925 0.50030 Eigenvalues --- 0.50731 0.51066 0.51400 0.52536 0.53235 Eigenvalues --- 0.55384 0.56367 0.56912 0.57934 0.60209 Eigenvalues --- 0.64394 0.68005 1.28490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-9.07795284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43644 0.56356 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 -0.00000 0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 -0.00000 0.00000 -0.00000 2.60217 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 -0.00000 0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 -0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 0.00000 2.54480 R27 2.04476 0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 -0.00000 0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 0.00000 2.52677 R32 2.79154 0.00000 -0.00000 0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 -0.00000 0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 0.00000 2.58404 R35 2.04107 -0.00000 -0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 -0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 -0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64390 0.00000 -0.00000 0.00000 -0.00000 2.64390 R44 2.71239 0.00000 -0.00000 0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 -0.00000 0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 -0.00000 0.00000 1.91005 A6 2.09547 -0.00000 -0.00000 0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 -0.00000 0.00000 1.94966 A9 2.00061 0.00000 -0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 -0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 -0.00000 0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92503 0.00000 -0.00000 0.00000 -0.00000 1.92503 A16 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 -0.00000 0.00000 1.87610 A20 1.90611 0.00000 0.00000 -0.00000 0.00000 1.90611 A21 1.97533 0.00000 -0.00000 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0.00000 0.00000 2.11846 A59 2.08780 -0.00000 -0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 -0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 -0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 -0.00000 0.00000 2.08874 A65 2.09930 0.00000 -0.00000 0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 -0.00000 0.00000 -0.00000 2.09669 A68 2.09253 -0.00000 0.00000 -0.00000 0.00000 2.09253 A69 2.09395 0.00000 -0.00000 0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 -0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 0.00000 -0.00000 0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 -0.00000 0.00000 2.07958 A75 2.09598 -0.00000 -0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D3 -0.00817 -0.00000 -0.00000 -0.00000 -0.00000 -0.00817 D4 3.12271 0.00000 0.00000 -0.00000 0.00000 3.12271 D5 -0.84998 0.00000 0.00000 -0.00000 -0.00000 -0.84998 D6 1.68291 0.00000 -0.00000 -0.00000 -0.00000 1.68291 D7 2.90550 0.00000 -0.00000 -0.00000 -0.00000 2.90550 D8 -0.00802 -0.00000 -0.00000 -0.00000 -0.00000 -0.00802 D9 3.13431 0.00000 0.00000 -0.00000 0.00000 3.13431 D10 0.00710 0.00000 0.00000 0.00000 0.00000 0.00711 D11 -3.13171 0.00000 -0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 D13 3.11875 0.00000 -0.00000 0.00000 -0.00000 3.11875 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13679 -0.00000 -0.00000 -0.00000 -0.00000 -3.13679 D16 -0.00427 -0.00000 -0.00000 -0.00000 -0.00000 -0.00427 D17 3.13467 0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 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0.00000 3.07869 D55 -2.52965 0.00000 -0.00000 0.00000 -0.00000 -2.52965 D56 0.50617 -0.00000 -0.00000 0.00000 -0.00000 0.50617 D57 1.20082 -0.00000 -0.00001 0.00001 -0.00000 1.20082 D58 -2.04655 -0.00000 -0.00000 0.00000 -0.00000 -2.04655 D59 -0.22919 -0.00000 -0.00000 0.00000 -0.00000 -0.22920 D60 -2.56898 -0.00000 -0.00000 0.00000 -0.00000 -2.56898 D61 2.28200 -0.00000 -0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 -0.00000 -0.00000 -0.00000 -0.00000 -0.05779 D63 3.13068 -0.00000 -0.00000 0.00000 -0.00000 3.13068 D64 -0.20536 -0.00000 -0.00000 0.00000 -0.00000 -0.20536 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02780 D66 2.91935 0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 -0.00000 0.00000 0.00000 -2.84251 D68 0.47431 -0.00000 -0.00000 0.00000 0.00000 0.47431 D69 0.48988 -0.00000 -0.00000 0.00000 -0.00000 0.48988 D70 -2.47649 -0.00000 -0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 -0.00000 0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.02159 D91 0.00883 0.00000 -0.00000 0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 -0.00000 0.00000 3.13434 D94 -0.00618 0.00000 0.00000 -0.00000 0.00000 -0.00618 D95 -0.00686 0.00000 0.00000 -0.00000 0.00000 -0.00686 D96 3.13581 -0.00000 0.00000 -0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00479 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 0.00000 0.00000 3.12465 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 -0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 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 0.000027 0.000004 NO Predicted change in Energy=-3.256066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708096 5.250743 7.303200 2 9 0 -1.091588 8.017507 3.885208 3 9 0 3.926345 9.708376 4.030395 4 8 0 3.114429 5.636637 4.849331 5 1 0 3.289037 5.419100 3.911996 6 7 0 5.231329 7.470076 0.931284 7 7 0 4.367630 6.040615 2.442218 8 7 0 4.965559 7.083310 3.066984 9 7 0 2.060525 7.508350 8.471416 10 7 0 -0.517456 9.401933 15.385874 11 6 0 4.550984 6.321898 1.164597 12 6 0 5.469488 7.922539 2.151278 13 6 0 4.957406 7.164344 4.517646 14 6 0 3.556738 6.923826 5.050512 15 6 0 2.444228 8.031713 4.946890 16 6 0 1.085430 7.559557 4.605744 17 6 0 0.142499 8.435628 4.209700 18 6 0 0.383097 9.855039 4.363960 19 6 0 1.672064 10.260693 4.334308 20 6 0 2.684702 9.396688 4.460483 21 6 0 3.107303 7.546321 6.302347 22 6 0 2.326269 6.878723 7.363700 23 6 0 1.051709 5.472449 8.871411 24 6 0 1.337747 6.723950 9.342314 25 6 0 0.940413 7.282701 10.649320 26 6 0 0.404825 6.470865 11.657058 27 6 0 0.026017 7.010872 12.875454 28 6 0 0.185216 8.382420 13.105099 29 6 0 0.725777 9.203165 12.109297 30 6 0 1.098989 8.652061 10.893519 31 6 0 -0.203366 8.946368 14.366509 32 1 0 4.181048 5.675196 0.382418 33 1 0 5.988391 8.832212 2.413358 34 1 0 0.853047 6.506344 4.692662 35 1 0 -0.451539 10.488798 4.658540 36 1 0 3.749350 8.320815 6.709087 37 1 0 0.490864 4.681442 9.347169 38 1 0 0.289949 5.404105 11.500378 39 1 0 -0.386425 6.375164 13.650502 40 1 0 0.849683 10.264949 12.289421 41 1 0 1.518062 9.281386 10.117685 42 1 0 5.348611 8.135687 4.806477 43 1 0 5.602516 6.381430 4.924250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213049 0.000000 3 F 5.958387 5.297148 0.000000 4 O 2.854498 4.928353 4.231894 0.000000 5 H 3.745394 5.093360 4.337980 0.977960 0.000000 6 N 7.611828 7.000330 4.039488 4.816001 4.106537 7 N 5.596978 5.982757 4.021133 2.743703 1.926108 8 N 5.649327 6.183142 2.983136 2.948951 2.508858 9 N 2.566267 5.588234 5.295665 4.211119 5.163576 10 N 9.354950 11.597913 12.197876 11.763791 12.728009 11 C 6.849222 6.489641 4.480090 4.013794 3.155275 12 C 6.915842 6.786991 3.016883 4.248664 3.757885 13 C 4.688197 6.141513 2.787938 2.416706 2.489205 14 C 3.360251 4.915385 2.988473 1.375851 1.905802 15 C 3.718586 3.691797 2.418230 2.488991 2.934357 16 C 3.604803 2.338439 3.608220 2.806029 3.149401 17 C 4.707900 1.342792 3.996190 4.132294 4.369070 18 C 5.620881 2.404251 3.561935 5.048830 5.322247 19 C 5.823677 3.587666 2.340770 4.871095 5.121911 20 C 5.120904 4.061213 1.350482 3.804452 4.060451 21 C 2.868652 4.867778 3.241463 2.399625 3.204976 22 C 1.742446 5.007842 4.655975 2.913078 3.869325 23 C 1.714434 5.994436 7.045711 4.523151 5.440981 24 C 2.542732 6.111871 6.619979 4.952348 5.915955 25 C 3.989325 7.100857 7.655708 6.409036 7.374318 26 C 4.705666 8.064304 9.002698 7.374485 8.331318 27 C 6.080910 9.115200 10.036143 8.708930 9.670812 28 C 6.766728 9.315030 9.904770 9.180268 10.145349 29 C 6.299616 8.505541 8.704455 8.434031 9.385371 30 C 4.983008 7.370054 7.497481 7.048900 7.999375 31 C 8.197663 10.559801 11.156632 10.608429 11.573044 32 H 7.361581 6.749567 5.444185 4.592655 3.649547 33 H 7.420135 7.277100 2.763061 4.940175 4.602365 34 H 3.020356 2.591756 4.487401 2.427918 2.779494 35 H 6.252638 2.667393 4.491046 6.024617 6.344373 36 H 3.734304 5.612572 3.021927 3.326654 4.056544 37 H 2.446133 6.592913 8.083358 5.293962 6.157516 38 H 4.432941 8.168802 9.356857 7.229674 8.159552 39 H 6.777875 9.927513 11.056978 9.500632 10.452826 40 H 7.123310 8.913491 8.831033 9.050154 9.980679 41 H 4.919708 6.873967 6.560278 6.602131 7.520915 42 H 5.273507 6.506833 2.257985 3.352411 3.524455 43 H 4.701527 6.969030 3.831070 2.598250 2.702391 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179796 6.620288 6.150429 0.000000 10 N 15.675324 14.237302 13.681905 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408453 12 C 1.322811 2.200085 1.340435 7.192825 14.600912 13 C 3.609778 2.432694 1.452947 4.913507 12.373330 14 C 4.480032 2.870680 2.438155 3.779273 11.382433 15 C 4.920209 3.733273 3.284908 3.583772 10.937160 16 C 5.540591 4.214365 4.201190 3.987086 11.053271 17 C 6.129967 5.168347 5.137750 4.764545 11.237266 18 C 6.401302 5.841184 5.510316 5.019154 11.067922 19 C 5.660078 5.353049 4.748577 4.984170 11.299052 20 C 4.759453 4.262495 3.534949 4.476941 11.384991 21 C 5.776298 4.330839 3.759664 2.408744 9.954529 22 C 7.082729 5.393567 5.046730 1.301571 8.877423 23 C 9.192679 7.256216 7.183625 2.307076 7.767970 24 C 9.298501 7.566932 7.257405 1.377009 6.865711 25 C 10.624843 8.980262 8.586814 2.459437 5.389942 26 C 11.804058 10.040030 9.744986 3.737115 4.831753 27 C 13.037229 11.342108 10.982278 4.876706 3.509237 28 C 13.209747 11.690752 11.193888 5.074623 2.595205 29 C 12.175860 10.803575 10.209455 4.229436 3.510142 30 C 10.849860 9.430172 8.869385 2.845911 4.832852 31 C 14.567794 13.096798 12.564555 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560898 16.157606 33 H 2.150605 3.228113 2.128866 7.340355 14.523664 34 H 5.852016 4.199249 4.459649 4.091577 11.162773 35 H 7.436404 6.922630 6.593584 5.452666 10.782454 36 H 6.025199 4.877268 4.034290 2.572554 9.729393 37 H 10.053636 8.034613 8.076669 3.349953 7.730829 38 H 11.848680 9.954039 9.787911 4.091137 5.633082 39 H 13.947634 12.179433 11.880912 5.839059 3.491421 40 H 12.490693 11.277782 10.588513 4.862318 3.493120 41 H 10.072693 8.805420 8.150408 2.479540 5.649043 42 H 3.933690 3.307774 2.068831 4.963551 12.162967 43 H 4.155323 2.793131 2.085135 5.137902 12.490919 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614084 1.517783 0.000000 15 C 4.654850 4.120626 2.693072 1.573477 0.000000 16 C 5.038191 5.037472 3.893090 2.590239 1.478392 17 C 5.759796 5.733862 4.989421 3.827472 2.450419 18 C 6.331690 5.873831 5.309214 4.374398 2.812932 19 C 5.818020 4.965180 4.518236 3.898670 2.437180 20 C 4.878546 3.906479 3.186190 2.687681 1.468869 21 C 5.475391 4.790912 2.598835 1.468531 1.585099 22 C 6.609712 6.175656 3.886449 2.620482 2.680349 23 C 8.506555 8.407134 6.088698 4.793843 4.887822 24 C 8.795545 8.379672 6.047586 4.835642 4.717446 25 C 10.194084 9.650836 7.331279 6.190363 5.944761 26 C 11.282932 10.868211 8.495769 7.333905 7.184828 27 C 12.573552 12.061114 9.705416 8.585062 8.351766 28 C 12.879491 12.170507 9.899589 8.852742 8.472456 29 C 11.946563 11.104276 8.927297 7.939532 7.458247 30 C 10.582904 9.801033 7.599502 6.570240 6.128368 31 C 14.275230 13.507086 11.260963 10.247773 9.827287 32 H 1.080222 3.136797 4.463228 4.872366 5.422557 33 H 3.150749 1.079561 2.876238 4.063183 4.429523 34 H 5.114294 5.456718 4.160451 2.759038 2.218837 35 H 7.388906 6.923194 6.350475 5.378565 3.808659 36 H 5.948080 4.887854 2.756671 2.177050 2.211845 37 H 9.280633 9.331251 7.031293 5.734904 5.865356 38 H 11.217270 10.980702 8.581500 7.387979 7.381968 39 H 13.426790 12.996855 10.610768 9.476782 9.301055 40 H 12.369681 11.384702 9.321353 8.419801 7.838538 41 H 9.905300 8.995769 6.904446 5.948994 5.399684 42 H 4.146002 2.666482 1.086265 2.176918 2.909634 43 H 3.904390 3.175231 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337109 0.000000 21 C 2.639433 3.736322 4.063105 3.647041 2.644790 22 C 3.099925 4.140111 4.651109 4.587256 3.859701 23 C 4.749007 5.598092 6.322282 6.625513 6.125569 24 C 4.816326 5.540955 5.958111 6.140068 5.726263 25 C 6.051651 6.590493 6.814196 7.020193 6.768544 26 C 7.167251 7.706636 8.040048 8.342143 8.096231 27 C 8.355328 8.782869 8.981221 9.285579 9.141798 28 C 8.586415 8.895661 8.866526 9.092051 9.055692 29 C 7.689870 7.958200 7.780271 7.903434 7.898050 30 C 6.381995 6.755379 6.677934 6.777858 6.667301 31 C 9.942674 10.175522 10.060846 10.290274 10.328266 32 H 5.565084 6.211116 6.910007 6.552803 5.720067 33 H 5.519532 6.128506 6.022486 4.935716 3.927304 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478510 4.389703 4.380082 3.703757 2.710571 37 H 5.578365 6.372507 7.184016 7.592894 7.136257 38 H 7.267375 7.897205 8.411181 8.766370 8.440123 39 H 9.239956 9.677500 9.946937 10.301756 10.149772 40 H 8.149455 8.314350 7.949759 7.997509 8.087858 41 H 5.790799 6.124685 5.892586 5.867726 5.777393 42 H 4.306615 5.248782 5.273360 4.272657 2.967532 43 H 4.679048 5.877252 6.294618 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093678 4.721357 3.029046 2.508472 1.400524 27 C 7.279201 5.973948 4.410346 3.779688 2.421918 28 C 7.450845 6.309428 5.209881 4.270527 2.794738 29 C 6.491338 5.521349 4.950593 3.765263 2.421938 30 C 5.131749 4.136492 3.768433 2.486132 1.399973 31 C 8.829008 7.727454 6.621135 5.705848 4.230073 32 H 6.300762 7.323045 9.049689 9.458541 10.885544 33 H 5.007836 6.460120 8.795754 8.607189 9.783360 34 H 2.958768 3.073027 4.309333 4.679910 6.007673 35 H 4.901595 5.297807 6.720997 6.270037 6.935851 36 H 1.085128 2.129156 4.479520 3.911482 4.949065 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288569 4.840785 2.737959 2.738086 2.162528 39 H 8.220288 6.865578 5.071769 4.653483 3.404588 40 H 6.952183 6.157075 5.889963 4.632744 3.404698 41 H 4.482515 3.743050 4.034684 2.678467 2.147337 42 H 2.758340 4.153782 6.486901 6.217222 7.368759 43 H 3.079319 4.114852 6.092304 6.150192 7.438004 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916814 13.233453 13.607438 12.724196 11.350950 33 H 11.054327 12.178779 12.173434 11.038295 9.790395 34 H 6.978895 8.239941 8.644927 7.892751 6.566218 35 H 8.115195 8.935419 8.728496 7.651974 6.682268 36 H 6.252245 7.321424 7.322283 6.251624 4.964233 37 H 2.923187 4.253366 5.283248 5.303821 4.304280 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610639 9.731578 9.776945 8.708690 7.441640 43 H 8.506155 9.732172 10.013860 9.130699 7.814710 31 32 33 34 35 31 C 0.000000 32 H 15.015941 0.000000 33 H 13.462121 4.166288 0.000000 34 H 10.032600 5.508594 6.080842 0.000000 35 H 9.832871 7.932015 7.018392 4.190829 0.000000 36 H 8.640104 6.871128 4.871152 3.968229 5.152898 37 H 6.623091 9.745346 9.773916 5.012572 7.523081 38 H 4.583197 11.782326 11.260466 6.919322 8.556557 39 H 2.675307 14.049692 13.150999 9.044137 9.888459 40 H 2.676166 13.188653 11.224780 8.475723 7.744265 41 H 4.596527 10.717813 8.918646 6.129762 5.927853 42 H 11.084939 5.195144 2.573225 4.783075 6.261051 43 H 11.377320 4.811193 3.529846 4.756752 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590229 2.280114 0.000000 39 H 8.311043 4.707123 2.454276 0.000000 40 H 6.582390 6.321484 4.956178 4.302434 0.000000 41 H 4.185676 4.775805 4.295743 4.955199 2.475998 42 H 2.492355 7.493157 8.823827 10.686761 8.987133 43 H 3.221968 6.970018 8.510228 10.583710 9.587329 41 42 43 41 H 0.000000 42 H 6.647906 0.000000 43 H 7.215557 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252953 0.0642916 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3155333345 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2814023272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000001 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2860 1719. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3425. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3267 344. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001700 -0.000000344 0.000000156 2 9 -0.000000043 -0.000002459 -0.000000143 3 9 -0.000001476 0.000001094 0.000000011 4 8 0.000001538 0.000000599 0.000000099 5 1 0.000001701 0.000000682 0.000000221 6 7 0.000000422 0.000001959 0.000000125 7 7 0.000001353 0.000001412 0.000000170 8 7 0.000000576 0.000001800 0.000000168 9 7 -0.000000082 0.000000081 -0.000000046 10 7 -0.000001803 -0.000001429 -0.000000091 11 6 0.000001138 0.000001408 0.000000267 12 6 -0.000000018 0.000002108 0.000000134 13 6 0.000000450 0.000001932 0.000000103 14 6 0.000000518 0.000000688 0.000000124 15 6 -0.000000071 0.000000364 -0.000000013 16 6 0.000000099 -0.000000887 -0.000000059 17 6 -0.000000704 -0.000001694 -0.000000191 18 6 -0.000001403 -0.000001334 -0.000000194 19 6 -0.000001606 -0.000000651 -0.000000118 20 6 -0.000001326 0.000000354 -0.000000182 21 6 0.000000129 0.000000716 0.000000004 22 6 0.000000471 0.000000097 0.000000022 23 6 0.000001490 -0.000000694 0.000000026 24 6 0.000000444 -0.000000560 0.000000033 25 6 0.000000062 -0.000000667 -0.000000082 26 6 0.000000571 -0.000001053 0.000000024 27 6 0.000000166 -0.000001020 0.000000032 28 6 -0.000000943 -0.000001065 0.000000024 29 6 -0.000001566 -0.000000861 -0.000000022 30 6 -0.000000980 -0.000000528 -0.000000072 31 6 -0.000001190 -0.000001568 -0.000000666 32 1 0.000001690 0.000001135 0.000000192 33 1 -0.000000648 0.000002532 0.000000144 34 1 0.000000881 -0.000001122 -0.000000002 35 1 -0.000002030 -0.000001991 -0.000000259 36 1 -0.000000524 0.000001110 0.000000075 37 1 0.000002005 -0.000001078 0.000000067 38 1 0.000001406 -0.000001144 0.000000035 39 1 0.000000606 -0.000001504 -0.000000099 40 1 -0.000002252 -0.000000697 -0.000000252 41 1 -0.000001419 -0.000000296 -0.000000148 42 1 -0.000000295 0.000002194 0.000000141 43 1 0.000000963 0.000002381 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002532 RMS 0.000001011 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 0.000000088 Search for a local minimum. Step number 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 33 DE= -9.09D-12 DEPred=-3.26D-11 R= 2.79D-01 Trust test= 2.79D-01 RLast= 6.70D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00166 0.00239 0.00434 0.00930 0.01092 Eigenvalues --- 0.01230 0.01480 0.01530 0.01559 0.01796 Eigenvalues --- 0.01860 0.01879 0.01911 0.02017 0.02090 Eigenvalues --- 0.02098 0.02119 0.02152 0.02159 0.02188 Eigenvalues --- 0.02195 0.02212 0.02221 0.02229 0.02347 Eigenvalues --- 0.02443 0.02470 0.02492 0.02527 0.02596 Eigenvalues --- 0.02841 0.03280 0.04210 0.05043 0.05313 Eigenvalues --- 0.05500 0.05772 0.06415 0.06561 0.06754 Eigenvalues --- 0.07732 0.08168 0.09148 0.09981 0.12124 Eigenvalues --- 0.12926 0.15158 0.15838 0.15872 0.15944 Eigenvalues --- 0.15982 0.16000 0.16005 0.16008 0.16112 Eigenvalues --- 0.16581 0.17619 0.17758 0.20525 0.20767 Eigenvalues --- 0.21989 0.22277 0.22816 0.22937 0.23745 Eigenvalues --- 0.23900 0.24061 0.24370 0.24474 0.24900 Eigenvalues --- 0.24988 0.25063 0.25299 0.25952 0.27943 Eigenvalues --- 0.29072 0.29798 0.30389 0.31220 0.32325 Eigenvalues --- 0.33250 0.33707 0.34345 0.34715 0.35000 Eigenvalues --- 0.35074 0.35114 0.35270 0.35371 0.35400 Eigenvalues --- 0.35433 0.35498 0.35594 0.35735 0.35825 Eigenvalues --- 0.36010 0.36049 0.36611 0.40233 0.40949 Eigenvalues --- 0.42033 0.42547 0.44031 0.45807 0.46322 Eigenvalues --- 0.46653 0.47856 0.48302 0.48750 0.49910 Eigenvalues --- 0.50380 0.51063 0.51299 0.52509 0.53222 Eigenvalues --- 0.55355 0.56286 0.56917 0.57897 0.60197 Eigenvalues --- 0.64396 0.67903 1.28437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.80306506D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66035916D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 0.00000 0.00000 2.12387 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87610 -0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00737 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 0.00000 0.00000 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2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13129 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 -0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19551 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24875 -0.00000 0.00000 -0.00000 -0.00000 2.24875 A55 1.99692 0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.12271 D5 -0.84998 0.00000 0.00000 -0.00000 -0.00000 -0.84999 D6 1.68291 -0.00000 0.00000 -0.00000 -0.00000 1.68291 D7 2.90550 -0.00000 0.00000 -0.00000 -0.00000 2.90550 D8 -0.00802 -0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D10 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00710 D11 -3.13171 0.00000 0.00000 0.00000 0.00000 -3.13171 D12 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D13 3.11875 -0.00000 0.00000 0.00000 0.00000 3.11876 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 0.00000 0.00000 -0.00000 -0.00000 3.13467 D18 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D19 0.01826 0.00000 0.00000 -0.00001 -0.00001 0.01825 D20 -0.84111 0.00000 0.00000 0.00001 0.00001 -0.84110 D21 -2.99361 0.00000 0.00000 0.00001 0.00001 -2.99360 D22 1.21645 0.00000 0.00000 0.00001 0.00001 1.21646 D23 2.27305 0.00000 0.00000 0.00001 0.00001 2.27306 D24 0.12055 0.00000 0.00000 0.00001 0.00001 0.12057 D25 -1.95257 0.00000 0.00000 0.00001 0.00001 -1.95256 D26 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D27 -3.13094 0.00000 0.00000 0.00001 0.00001 -3.13094 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13511 0.00000 0.00000 0.00000 0.00000 -3.13511 D30 1.17440 0.00000 0.00000 -0.00000 -0.00000 1.17440 D31 -1.31616 -0.00000 0.00000 -0.00000 -0.00000 -1.31616 D32 -2.62173 0.00000 0.00000 0.00000 0.00000 -2.62173 D33 -2.99869 0.00000 0.00000 -0.00000 -0.00000 -2.99869 D34 0.79394 -0.00000 0.00000 -0.00000 -0.00000 0.79393 D35 -0.51163 0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 0.00000 0.00000 -0.00000 -0.00000 -0.90097 D37 2.89165 0.00000 0.00000 -0.00000 -0.00000 2.89165 D38 1.58608 0.00000 0.00000 0.00000 0.00000 1.58608 D39 -0.03361 -0.00000 0.00000 0.00001 0.00001 -0.03361 D40 -2.58405 -0.00000 0.00000 0.00001 0.00001 -2.58404 D41 2.44632 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0.00000 0.00000 -0.22919 D60 -2.56898 0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13068 0.00000 0.00000 0.00000 0.00000 3.13068 D64 -0.20536 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48988 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 -0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06323 0.00000 0.00000 0.00006 0.00006 -0.06317 D76 3.06196 0.00000 0.00000 0.00005 0.00005 3.06201 D77 1.27097 0.00000 0.00000 0.00006 0.00006 1.27102 D78 -1.88703 0.00000 0.00000 0.00005 0.00005 -1.88698 D79 -2.67952 0.00000 0.00000 0.00005 0.00005 -2.67947 D80 0.44567 0.00000 0.00000 0.00005 0.00005 0.44571 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D82 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D83 -3.12179 0.00000 0.00000 0.00000 0.00000 -3.12178 D84 0.00988 -0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95343 0.00000 0.00000 0.00004 0.00004 -2.95339 D86 0.18857 0.00000 0.00000 0.00004 0.00004 0.18861 D87 0.19851 0.00000 0.00000 0.00004 0.00004 0.19854 D88 -2.94268 0.00000 0.00000 0.00004 0.00004 -2.94264 D89 -3.13236 0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02159 0.00000 0.00000 0.00000 0.00000 0.02159 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12040 D93 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D94 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00686 -0.00000 0.00000 -0.00000 -0.00000 -0.00686 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12465 0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-6.100983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708172 5.250708 7.303227 2 9 0 -1.091584 8.017574 3.885295 3 9 0 3.926381 9.708363 4.030405 4 8 0 3.114415 5.636630 4.849317 5 1 0 3.289003 5.419103 3.911976 6 7 0 5.231297 7.470076 0.931260 7 7 0 4.367580 6.040621 2.442189 8 7 0 4.965541 7.083295 3.066959 9 7 0 2.060540 7.508340 8.471414 10 7 0 -0.517561 9.401960 15.385818 11 6 0 4.550927 6.321913 1.164568 12 6 0 5.469482 7.922520 2.151256 13 6 0 4.957409 7.164313 4.517622 14 6 0 3.556745 6.923810 5.050506 15 6 0 2.444251 8.031717 4.946913 16 6 0 1.085439 7.559585 4.605790 17 6 0 0.142515 8.435673 4.209766 18 6 0 0.383141 9.855080 4.364027 19 6 0 1.672113 10.260713 4.334355 20 6 0 2.684740 9.396691 4.460510 21 6 0 3.107340 7.546300 6.302354 22 6 0 2.326306 6.878703 7.363709 23 6 0 1.051773 5.472420 8.871432 24 6 0 1.337776 6.723935 9.342318 25 6 0 0.940417 7.282695 10.649312 26 6 0 0.404884 6.470852 11.657074 27 6 0 0.026049 7.010868 12.875458 28 6 0 0.185164 8.382432 13.105067 29 6 0 0.725670 9.203183 12.109241 30 6 0 1.098911 8.652070 10.893475 31 6 0 -0.203446 8.946389 14.366464 32 1 0 4.180966 5.675229 0.382386 33 1 0 5.988409 8.832178 2.413340 34 1 0 0.853040 6.506376 4.692710 35 1 0 -0.451481 10.488851 4.658623 36 1 0 3.749405 8.320779 6.709092 37 1 0 0.490942 4.681407 9.347197 38 1 0 0.290075 5.404081 11.500423 39 1 0 -0.386348 6.375155 13.650526 40 1 0 0.849512 10.264980 12.289336 41 1 0 1.517943 9.281401 10.117623 42 1 0 5.348633 8.135646 4.806458 43 1 0 5.602513 6.381384 4.924209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213103 0.000000 3 F 5.958397 5.297150 0.000000 4 O 2.854492 4.928352 4.231893 0.000000 5 H 3.745392 5.093359 4.337975 0.977961 0.000000 6 N 7.611831 7.000350 4.039485 4.816003 4.106540 7 N 5.596972 5.982756 4.021121 2.743702 1.926107 8 N 5.649318 6.183147 2.983130 2.948951 2.508858 9 N 2.566268 5.588174 5.295660 4.211120 5.163575 10 N 9.354949 11.597761 12.197864 11.763792 12.728005 11 C 6.849223 6.489649 4.480081 4.013796 3.155276 12 C 6.915839 6.787010 3.016885 4.248667 3.757888 13 C 4.688178 6.141515 2.787936 2.416705 2.489205 14 C 3.360245 4.915384 2.988473 1.375851 1.905801 15 C 3.718607 3.691797 2.418230 2.488993 2.934357 16 C 3.604841 2.338439 3.608221 2.806030 3.149402 17 C 4.707949 1.342792 3.996192 4.132294 4.369068 18 C 5.620929 2.404251 3.561935 5.048830 5.322243 19 C 5.823715 3.587666 2.340769 4.871095 5.121906 20 C 5.120928 4.061214 1.350482 3.804452 4.060447 21 C 2.868651 4.867775 3.241465 2.399626 3.204976 22 C 1.742446 5.007830 4.655977 2.913078 3.869324 23 C 1.714434 5.994444 7.045717 4.523147 5.440978 24 C 2.542732 6.111824 6.619978 4.952347 5.915952 25 C 3.989324 7.100775 7.655702 6.409036 7.374315 26 C 4.705667 8.064261 9.002693 7.374485 8.331318 27 C 6.080910 9.115130 10.036136 8.708931 9.670811 28 C 6.766727 9.314902 9.904760 9.180269 10.145346 29 C 6.299615 8.505373 8.704443 8.434032 9.385365 30 C 4.983007 7.369901 7.497471 7.048900 7.999369 31 C 8.197662 10.559658 11.156620 10.608430 11.573040 32 H 7.361587 6.749573 5.444174 4.592657 3.649549 33 H 7.420131 7.277124 2.763071 4.940178 4.602367 34 H 3.020389 2.591756 4.487404 2.427921 2.779500 35 H 6.252694 2.667392 4.491046 6.024619 6.344371 36 H 3.734296 5.612570 3.021932 3.326655 4.056544 37 H 2.446133 6.592934 8.083366 5.293957 6.157513 38 H 4.432943 8.168813 9.356855 7.229674 8.159554 39 H 6.777876 9.927469 11.056972 9.500633 10.452827 40 H 7.123308 8.913282 8.831019 9.050155 9.980672 41 H 4.919705 6.873776 6.560266 6.602130 7.520907 42 H 5.273489 6.506834 2.257985 3.352410 3.524455 43 H 4.701494 6.969031 3.831069 2.598250 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179797 6.620286 6.150433 0.000000 10 N 15.675324 14.237301 13.681919 7.618490 0.000000 11 C 1.354849 1.321005 2.090621 7.810226 15.408446 12 C 1.322811 2.200085 1.340435 7.192831 14.600926 13 C 3.609778 2.432695 1.452947 4.913519 12.373360 14 C 4.480036 2.870678 2.438155 3.779275 11.382437 15 C 4.920217 3.733269 3.284910 3.583750 10.937122 16 C 5.540606 4.214364 4.201195 3.987041 11.053188 17 C 6.129982 5.168343 5.137753 4.764495 11.237151 18 C 6.401309 5.841174 5.510315 5.019112 11.067812 19 C 5.660080 5.353037 4.748573 4.984144 11.298981 20 C 4.759455 4.262485 3.534946 4.476923 11.384951 21 C 5.776301 4.330837 3.759663 2.408745 9.954532 22 C 7.082732 5.393564 5.046729 1.301571 8.877424 23 C 9.192681 7.256211 7.183621 2.307076 7.767968 24 C 9.298502 7.566929 7.257407 1.377009 6.865710 25 C 10.624844 8.980260 8.586819 2.459438 5.389942 26 C 11.804058 10.040028 9.744986 3.737112 4.831752 27 C 13.037230 11.342107 10.982281 4.876704 3.509236 28 C 13.209747 11.690750 11.193899 5.074624 2.595205 29 C 12.175861 10.803573 10.209471 4.229439 3.510142 30 C 10.849860 9.430170 8.869400 2.845915 4.832852 31 C 14.567795 13.096797 12.564568 6.476514 1.159869 32 H 2.150799 2.100267 3.131316 8.560892 16.157588 33 H 2.150605 3.228112 2.128866 7.340365 14.523687 34 H 5.852039 4.199257 4.459660 4.091527 11.162684 35 H 7.436411 6.922621 6.593583 5.452620 10.782319 36 H 6.025201 4.877266 4.034289 2.572567 9.729416 37 H 10.053638 8.034608 8.076663 3.349953 7.730824 38 H 11.848680 9.954036 9.787904 4.091131 5.633082 39 H 13.947635 12.179432 11.880912 5.839056 3.491419 40 H 12.490694 11.277780 10.588535 4.862323 3.493120 41 H 10.072694 8.805417 8.150427 2.479548 5.649043 42 H 3.933689 3.307774 2.068831 4.963564 12.163003 43 H 4.155321 2.793135 2.085135 5.137924 12.490975 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056007 3.614088 1.517783 0.000000 15 C 4.654852 4.120636 2.693073 1.573478 0.000000 16 C 5.038198 5.037488 3.893091 2.590239 1.478392 17 C 5.759800 5.733878 4.989422 3.827472 2.450419 18 C 6.331686 5.873841 5.309214 4.374399 2.812932 19 C 5.818012 4.965186 4.518235 3.898671 2.437180 20 C 4.878540 3.906485 3.186189 2.687682 1.468869 21 C 5.475391 4.790915 2.598833 1.468530 1.585098 22 C 6.609712 6.175659 3.886448 2.620481 2.680345 23 C 8.506554 8.407134 6.088690 4.793839 4.887826 24 C 8.795542 8.379676 6.047592 4.835642 4.717432 25 C 10.194079 9.650842 7.331293 6.190364 5.944738 26 C 11.282931 10.868213 8.495772 7.333903 7.184815 27 C 12.573549 12.061119 9.705426 8.585061 8.351746 28 C 12.879485 12.170517 9.899613 8.852745 8.472423 29 C 11.946554 11.104292 8.927333 7.939538 7.458203 30 C 10.582896 9.801047 7.599535 6.570246 6.128326 31 C 14.275223 13.507099 11.260990 10.247777 9.827251 32 H 1.080222 3.136797 4.463229 4.872366 5.422557 33 H 3.150749 1.079561 2.876237 4.063189 4.429535 34 H 5.114311 5.456737 4.160454 2.759038 2.218837 35 H 7.388902 6.923203 6.350474 5.378566 3.808659 36 H 5.948079 4.887856 2.756670 2.177051 2.211845 37 H 9.280633 9.331250 7.031283 5.734900 5.865364 38 H 11.217271 10.980697 8.581488 7.387973 7.381967 39 H 13.426789 12.996857 10.610770 9.476780 9.301041 40 H 12.369670 11.384723 9.321400 8.419810 7.838484 41 H 9.905289 8.995789 6.904491 5.949002 5.399629 42 H 4.146001 2.666481 1.086265 2.176918 2.909633 43 H 3.904391 3.175226 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384526 1.351617 0.000000 20 C 2.440046 2.729347 2.348784 1.337109 0.000000 21 C 2.639429 3.736321 4.063107 3.647045 2.644793 22 C 3.099914 4.140103 4.651108 4.587259 3.859702 23 C 4.749010 5.598103 6.322300 6.625530 6.125579 24 C 4.816294 5.540920 5.958086 6.140055 5.726255 25 C 6.051600 6.590430 6.814142 7.020161 6.768524 26 C 7.167224 7.706604 8.040025 8.342130 8.096222 27 C 8.355287 8.782816 8.981176 9.285552 9.141780 28 C 8.586343 8.895563 8.866435 9.091993 9.055659 29 C 7.689774 7.958068 7.780143 7.903352 7.898005 30 C 6.381904 6.755257 6.677818 6.777784 6.667260 31 C 9.942595 10.175413 10.060743 10.290208 10.328229 32 H 5.565090 6.211117 6.910000 6.552791 5.720059 33 H 5.519551 6.128526 6.022503 4.935729 3.927316 34 H 1.082042 2.111934 3.397448 3.859319 3.429718 35 H 3.308401 2.183998 1.088598 2.160289 3.326851 36 H 3.478507 4.389702 4.380085 3.703764 2.710576 37 H 5.578376 6.372528 7.184045 7.592918 7.136271 38 H 7.267377 7.897215 8.411195 8.766381 8.440126 39 H 9.239929 9.677468 9.946912 10.301741 10.149761 40 H 8.149338 8.314185 7.949595 7.997401 8.087800 41 H 5.790683 6.124527 5.892432 5.867624 5.777338 42 H 4.306616 5.248783 5.273359 4.272656 2.967532 43 H 4.679049 5.877253 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423901 0.000000 24 C 3.612344 2.217215 1.367414 0.000000 25 C 4.864267 3.588745 2.539755 1.475920 0.000000 26 C 6.093676 4.721355 3.029048 2.508472 1.400524 27 C 7.279200 5.973947 4.410347 3.779687 2.421918 28 C 7.450848 6.309428 5.209879 4.270527 2.794738 29 C 6.491344 5.521351 4.950590 3.765263 2.421938 30 C 5.131756 4.136494 3.768429 2.486132 1.399973 31 C 8.829010 7.727455 6.621133 5.705848 4.230073 32 H 6.300761 7.323044 9.049689 9.458536 10.885535 33 H 5.007841 6.460124 8.795755 8.607196 9.783372 34 H 2.958761 3.073008 4.309325 4.679868 6.007614 35 H 4.901598 5.297807 6.721021 6.270011 6.935789 36 H 1.085128 2.129159 4.479518 3.911489 4.949078 37 H 4.931959 3.482944 1.080086 2.211125 2.943507 38 H 6.288562 4.840780 2.737964 2.738085 2.162527 39 H 8.220284 6.865576 5.071771 4.653483 3.404588 40 H 6.952192 6.157078 5.889959 4.632744 3.404698 41 H 4.482526 3.743054 4.034680 2.678467 2.147336 42 H 2.758338 4.153781 6.486894 6.217229 7.368775 43 H 3.079318 4.114853 6.092292 6.150204 7.438031 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386045 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916811 13.233447 13.607424 12.724176 11.350932 33 H 11.054330 12.178786 12.173452 11.038322 9.790420 34 H 6.978859 8.239891 8.644848 7.892650 6.566122 35 H 8.115170 8.935367 8.728386 7.651818 6.682130 36 H 6.252246 7.321429 7.322302 6.251657 4.964266 37 H 2.923192 4.253368 5.283244 5.303814 4.304274 38 H 1.084307 2.131243 3.384739 3.872155 3.401770 39 H 2.146872 1.083943 2.157154 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610641 9.731588 9.776974 8.708735 7.441681 43 H 8.506164 9.732192 10.013905 9.130763 7.814767 31 32 33 34 35 31 C 0.000000 32 H 15.015924 0.000000 33 H 13.462142 4.166288 0.000000 34 H 10.032514 5.508610 6.080863 0.000000 35 H 9.832745 7.932007 7.018408 4.190829 0.000000 36 H 8.640125 6.871127 4.871155 3.968222 5.152902 37 H 6.623087 9.745347 9.773915 5.012572 7.523118 38 H 4.583197 11.782330 11.260459 6.919317 8.556578 39 H 2.675307 14.049690 13.151001 9.044102 9.888430 40 H 2.676165 13.188627 11.224816 8.475604 7.744061 41 H 4.596527 10.717789 8.918679 6.129644 5.927668 42 H 11.084972 5.195143 2.573224 4.783077 6.261050 43 H 11.377372 4.811196 3.529839 4.756754 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551775 0.000000 38 H 6.590216 2.280129 0.000000 39 H 8.311042 4.707128 2.454277 0.000000 40 H 6.582433 6.321475 4.956178 4.302433 0.000000 41 H 4.185726 4.775796 4.295742 4.955199 2.475999 42 H 2.492353 7.493147 8.823811 10.686762 8.987193 43 H 3.221966 6.970000 8.510212 10.583719 9.587411 41 42 43 41 H 0.000000 42 H 6.647963 0.000000 43 H 7.215633 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252970 0.0642920 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3166296389 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2824986044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000008 0.000009 -0.000005 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1348. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1348. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2448 2000. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001640 -0.000000289 0.000000142 2 9 -0.000000116 -0.000002462 -0.000000182 3 9 -0.000001300 0.000001085 -0.000000091 4 8 0.000001412 0.000000591 0.000000061 5 1 0.000001713 0.000000668 0.000000248 6 7 0.000000500 0.000001921 0.000000212 7 7 0.000001289 0.000001293 0.000000192 8 7 0.000000752 0.000001828 0.000000147 9 7 0.000000084 0.000000073 0.000000074 10 7 -0.000001709 -0.000001491 -0.000000200 11 6 0.000001184 0.000001441 0.000000165 12 6 -0.000000220 0.000002335 -0.000000020 13 6 0.000000481 0.000001893 0.000000122 14 6 0.000000738 0.000001138 0.000000253 15 6 -0.000000340 -0.000000177 -0.000000171 16 6 0.000000173 -0.000000863 -0.000000047 17 6 -0.000000559 -0.000001689 -0.000000147 18 6 -0.000001616 -0.000001307 -0.000000250 19 6 -0.000001880 -0.000000398 -0.000000184 20 6 -0.000001056 0.000000113 0.000000198 21 6 0.000000002 0.000000765 -0.000000018 22 6 0.000000512 0.000000150 0.000000011 23 6 0.000001234 -0.000000755 0.000000031 24 6 0.000000609 -0.000000527 0.000000040 25 6 -0.000000033 -0.000000764 -0.000000082 26 6 0.000000581 -0.000001145 0.000000015 27 6 0.000000006 -0.000001489 -0.000000118 28 6 -0.000000847 -0.000001056 -0.000000143 29 6 -0.000001261 -0.000000640 -0.000000297 30 6 -0.000001009 -0.000000420 -0.000000107 31 6 -0.000001403 -0.000001332 -0.000000131 32 1 0.000001723 0.000001119 0.000000259 33 1 -0.000000664 0.000002456 0.000000150 34 1 0.000000944 -0.000001036 -0.000000007 35 1 -0.000001979 -0.000002063 -0.000000283 36 1 -0.000000514 0.000001060 0.000000030 37 1 0.000001971 -0.000001040 0.000000065 38 1 0.000001321 -0.000001060 0.000000012 39 1 0.000000519 -0.000001501 -0.000000093 40 1 -0.000002145 -0.000000679 -0.000000190 41 1 -0.000001344 -0.000000322 -0.000000046 42 1 -0.000000267 0.000002140 0.000000135 43 1 0.000000872 0.000002436 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002462 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000079 Search for a local minimum. Step number 34 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 34 DE= 2.82D-11 DEPred=-6.10D-11 R=-4.62D-01 Trust test=-4.62D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00157 0.00197 0.00276 0.00946 0.01101 Eigenvalues --- 0.01237 0.01475 0.01515 0.01589 0.01796 Eigenvalues --- 0.01858 0.01885 0.01930 0.02025 0.02092 Eigenvalues --- 0.02098 0.02136 0.02152 0.02158 0.02188 Eigenvalues --- 0.02196 0.02212 0.02220 0.02238 0.02364 Eigenvalues --- 0.02429 0.02477 0.02478 0.02525 0.02605 Eigenvalues --- 0.02813 0.03275 0.04690 0.05058 0.05301 Eigenvalues --- 0.05605 0.05822 0.06452 0.06636 0.06842 Eigenvalues --- 0.07736 0.08181 0.09178 0.09996 0.12114 Eigenvalues --- 0.12931 0.15361 0.15849 0.15934 0.15973 Eigenvalues --- 0.15993 0.16001 0.16008 0.16026 0.16112 Eigenvalues --- 0.16611 0.17670 0.17863 0.20373 0.20764 Eigenvalues --- 0.21993 0.22434 0.22807 0.22938 0.23739 Eigenvalues --- 0.23919 0.24103 0.24391 0.24592 0.24901 Eigenvalues --- 0.24993 0.25060 0.25390 0.25959 0.28032 Eigenvalues --- 0.29179 0.30107 0.30544 0.31200 0.32312 Eigenvalues --- 0.33242 0.33305 0.34420 0.34756 0.35005 Eigenvalues --- 0.35110 0.35117 0.35270 0.35364 0.35402 Eigenvalues --- 0.35434 0.35510 0.35612 0.35711 0.35785 Eigenvalues --- 0.35995 0.36056 0.36432 0.40216 0.41053 Eigenvalues --- 0.42024 0.42544 0.44030 0.45820 0.46579 Eigenvalues --- 0.46701 0.47885 0.48239 0.48927 0.49987 Eigenvalues --- 0.50753 0.51142 0.51341 0.52504 0.53207 Eigenvalues --- 0.55339 0.56357 0.56886 0.57941 0.60210 Eigenvalues --- 0.64408 0.67395 1.28476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.39263688D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55206 0.44794 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 -0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 -0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 -0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 -0.00000 0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 0.00000 2.52677 R32 2.79154 0.00000 -0.00000 0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 -0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 0.00000 2.58404 R35 2.04107 -0.00000 -0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 -0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 -0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R44 2.71239 0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 -0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 -0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 -0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12387 -0.00000 -0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 -0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 0.00000 -0.00000 0.00000 -0.00000 1.92503 A16 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 -0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 -0.00000 0.00000 0.00000 1.96135 A19 1.87610 -0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.07869 D55 -2.52965 0.00000 0.00000 0.00000 0.00000 -2.52965 D56 0.50617 -0.00000 0.00000 0.00000 0.00000 0.50617 D57 1.20082 -0.00000 0.00000 0.00000 0.00000 1.20082 D58 -2.04655 -0.00000 0.00000 0.00000 0.00000 -2.04655 D59 -0.22919 -0.00000 -0.00000 0.00000 0.00000 -0.22919 D60 -2.56898 -0.00000 -0.00000 0.00000 -0.00000 -2.56898 D61 2.28200 -0.00000 -0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 -0.00000 -0.00000 -0.00000 -0.00000 -0.05778 D63 3.13068 -0.00000 -0.00000 0.00000 -0.00000 3.13068 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20536 D65 -0.02780 -0.00000 0.00000 0.00000 0.00000 -0.02780 D66 2.91935 0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 -0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.02159 D91 0.00883 0.00000 -0.00000 0.00000 0.00000 0.00883 D92 -3.12040 -0.00000 -0.00000 0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13434 D94 -0.00618 -0.00000 0.00000 -0.00000 0.00000 -0.00618 D95 -0.00686 0.00000 0.00000 -0.00000 0.00000 -0.00686 D96 3.13581 -0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 -0.00000 0.00000 3.12465 D100 -0.01070 0.00000 0.00000 -0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 -3.13898 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.015167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708135 5.250725 7.303213 2 9 0 -1.091585 8.017545 3.885256 3 9 0 3.926366 9.708369 4.030399 4 8 0 3.114421 5.636633 4.849324 5 1 0 3.289020 5.419101 3.911986 6 7 0 5.231309 7.470075 0.931270 7 7 0 4.367606 6.040616 2.442203 8 7 0 4.965550 7.083301 3.066970 9 7 0 2.060534 7.508345 8.471415 10 7 0 -0.517513 9.401946 15.385844 11 6 0 4.550954 6.321904 1.164582 12 6 0 5.469482 7.922529 2.151265 13 6 0 4.957408 7.164327 4.517633 14 6 0 3.556742 6.923817 5.050509 15 6 0 2.444242 8.031715 4.946902 16 6 0 1.085436 7.559573 4.605769 17 6 0 0.142508 8.435653 4.209737 18 6 0 0.383122 9.855063 4.363998 19 6 0 1.672092 10.260705 4.334335 20 6 0 2.684724 9.396690 4.460498 21 6 0 3.107324 7.546310 6.302351 22 6 0 2.326289 6.878713 7.363704 23 6 0 1.051742 5.472435 8.871421 24 6 0 1.337762 6.723943 9.342316 25 6 0 0.940415 7.282698 10.649315 26 6 0 0.404860 6.470857 11.657067 27 6 0 0.026037 7.010869 12.875457 28 6 0 0.185188 8.382426 13.105082 29 6 0 0.725716 9.203175 12.109266 30 6 0 1.098944 8.652067 10.893494 31 6 0 -0.203410 8.946378 14.366485 32 1 0 4.181005 5.675210 0.382402 33 1 0 5.988396 8.832195 2.413347 34 1 0 0.853044 6.506362 4.692687 35 1 0 -0.451506 10.488828 4.658587 36 1 0 3.749381 8.320795 6.709090 37 1 0 0.490903 4.681425 9.347183 38 1 0 0.290022 5.404091 11.500404 39 1 0 -0.386379 6.375157 13.650516 40 1 0 0.849585 10.264967 12.289374 41 1 0 1.517993 9.281395 10.117650 42 1 0 5.348624 8.135664 4.806467 43 1 0 5.602514 6.381405 4.924228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213076 0.000000 3 F 5.958393 5.297148 0.000000 4 O 2.854495 4.928353 4.231893 0.000000 5 H 3.745393 5.093362 4.337977 0.977960 0.000000 6 N 7.611828 7.000339 4.039485 4.816001 4.106537 7 N 5.596975 5.982760 4.021128 2.743702 1.926107 8 N 5.649322 6.183146 2.983133 2.948951 2.508857 9 N 2.566268 5.588201 5.295663 4.211120 5.163575 10 N 9.354949 11.597829 12.197872 11.763791 12.728007 11 C 6.849221 6.489647 4.480085 4.013794 3.155275 12 C 6.915839 6.786999 3.016882 4.248664 3.757885 13 C 4.688188 6.141515 2.787937 2.416706 2.489204 14 C 3.360247 4.915385 2.988473 1.375851 1.905801 15 C 3.718597 3.691797 2.418230 2.488992 2.934358 16 C 3.604822 2.338439 3.608220 2.806029 3.149403 17 C 4.707925 1.342792 3.996191 4.132294 4.369071 18 C 5.620905 2.404251 3.561935 5.048830 5.322247 19 C 5.823696 3.587666 2.340769 4.871095 5.121910 20 C 5.120916 4.061213 1.350482 3.804452 4.060450 21 C 2.868652 4.867776 3.241464 2.399625 3.204976 22 C 1.742446 5.007835 4.655977 2.913078 3.869325 23 C 1.714434 5.994438 7.045715 4.523149 5.440979 24 C 2.542732 6.111844 6.619979 4.952347 5.915953 25 C 3.989324 7.100811 7.655706 6.409035 7.374317 26 C 4.705666 8.064281 9.002696 7.374484 8.331317 27 C 6.080910 9.115163 10.036141 8.708930 9.670812 28 C 6.766727 9.314959 9.904766 9.180268 10.145347 29 C 6.299615 8.505447 8.704451 8.434032 9.385368 30 C 4.983007 7.369969 7.497477 7.048900 7.999372 31 C 8.197662 10.559722 11.156627 10.608429 11.573041 32 H 7.361583 6.749573 5.444180 4.592655 3.649547 33 H 7.420132 7.277109 2.763062 4.940175 4.602365 34 H 3.020373 2.591757 4.487402 2.427919 2.779498 35 H 6.252665 2.667392 4.491046 6.024617 6.344374 36 H 3.734300 5.612571 3.021931 3.326654 4.056544 37 H 2.446133 6.592921 8.083362 5.293959 6.157514 38 H 4.432942 8.168810 9.356856 7.229673 8.159552 39 H 6.777875 9.927490 11.056976 9.500632 10.452826 40 H 7.123309 8.913375 8.831027 9.050155 9.980676 41 H 4.919706 6.873859 6.560273 6.602131 7.520912 42 H 5.273498 6.506834 2.257986 3.352411 3.524455 43 H 4.701510 6.969031 3.831069 2.598250 2.702391 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179796 6.620287 6.150431 0.000000 10 N 15.675324 14.237302 13.681913 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810227 15.408449 12 C 1.322811 2.200085 1.340435 7.192828 14.600920 13 C 3.609778 2.432694 1.452947 4.913514 12.373347 14 C 4.480033 2.870680 2.438155 3.779274 11.382435 15 C 4.920212 3.733272 3.284909 3.583760 10.937140 16 C 5.540597 4.214367 4.201193 3.987062 11.053226 17 C 6.129973 5.168349 5.137753 4.764517 11.237203 18 C 6.401304 5.841182 5.510317 5.019130 11.067861 19 C 5.660078 5.353046 4.748576 4.984155 11.299013 20 C 4.759453 4.262492 3.534948 4.476931 11.384969 21 C 5.776299 4.330839 3.759663 2.408745 9.954531 22 C 7.082729 5.393566 5.046730 1.301571 8.877423 23 C 9.192679 7.256213 7.183623 2.307076 7.767968 24 C 9.298500 7.566931 7.257407 1.377009 6.865710 25 C 10.624843 8.980261 8.586817 2.459438 5.389942 26 C 11.804057 10.040029 9.744986 3.737113 4.831752 27 C 13.037229 11.342107 10.982279 4.876705 3.509237 28 C 13.209747 11.690752 11.193895 5.074624 2.595205 29 C 12.175861 10.803575 10.209465 4.229438 3.510141 30 C 10.849860 9.430172 8.869394 2.845913 4.832852 31 C 14.567794 13.096798 12.564563 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560894 16.157596 33 H 2.150605 3.228112 2.128866 7.340359 14.523676 34 H 5.852025 4.199254 4.459654 4.091551 11.162726 35 H 7.436407 6.922629 6.593585 5.452639 10.782379 36 H 6.025200 4.877268 4.034290 2.572561 9.729406 37 H 10.053636 8.034610 8.076666 3.349953 7.730825 38 H 11.848678 9.954037 9.787906 4.091133 5.633082 39 H 13.947633 12.179432 11.880911 5.839057 3.491420 40 H 12.490694 11.277783 10.588527 4.862321 3.493120 41 H 10.072694 8.805420 8.150421 2.479545 5.649043 42 H 3.933690 3.307774 2.068831 4.963559 12.162987 43 H 4.155323 2.793132 2.085135 5.137914 12.490949 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614085 1.517783 0.000000 15 C 4.654851 4.120629 2.693072 1.573477 0.000000 16 C 5.038195 5.037478 3.893091 2.590239 1.478392 17 C 5.759800 5.733868 4.989422 3.827472 2.450420 18 C 6.331690 5.873834 5.309214 4.374399 2.812932 19 C 5.818018 4.965182 4.518236 3.898670 2.437180 20 C 4.878544 3.906480 3.186190 2.687681 1.468869 21 C 5.475391 4.790912 2.598834 1.468530 1.585098 22 C 6.609712 6.175657 3.886449 2.620481 2.680347 23 C 8.506554 8.407133 6.088694 4.793841 4.887824 24 C 8.795543 8.379674 6.047590 4.835642 4.717439 25 C 10.194081 9.650839 7.331287 6.190363 5.944749 26 C 11.282931 10.868211 8.495770 7.333904 7.184822 27 C 12.573549 12.061116 9.705421 8.585061 8.351756 28 C 12.879488 12.170512 9.899602 8.852743 8.472439 29 C 11.946559 11.104285 8.927318 7.939536 7.458224 30 C 10.582900 9.801041 7.599522 6.570244 6.128346 31 C 14.275226 13.507093 11.260978 10.247775 9.827268 32 H 1.080222 3.136796 4.463228 4.872365 5.422557 33 H 3.150749 1.079561 2.876238 4.063185 4.429526 34 H 5.114302 5.456725 4.160452 2.759038 2.218837 35 H 7.388906 6.923197 6.350475 5.378565 3.808659 36 H 5.948080 4.887855 2.756670 2.177050 2.211845 37 H 9.280632 9.331250 7.031288 5.734902 5.865360 38 H 11.217269 10.980697 8.581492 7.387975 7.381968 39 H 13.426788 12.996855 10.610768 9.476780 9.301048 40 H 12.369676 11.384714 9.321381 8.419807 7.838510 41 H 9.905295 8.995781 6.904473 5.948999 5.399654 42 H 4.146002 2.666482 1.086265 2.176918 2.909633 43 H 3.904390 3.175230 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384526 1.351617 0.000000 20 C 2.440046 2.729347 2.348784 1.337109 0.000000 21 C 2.639431 3.736321 4.063105 3.647042 2.644791 22 C 3.099919 4.140106 4.651107 4.587257 3.859701 23 C 4.749008 5.598096 6.322290 6.625520 6.125574 24 C 4.816309 5.540935 5.958096 6.140060 5.726258 25 C 6.051623 6.590458 6.814166 7.020175 6.768533 26 C 7.167237 7.706619 8.040036 8.342135 8.096226 27 C 8.355307 8.782841 8.981197 9.285564 9.141789 28 C 8.586376 8.895607 8.866475 9.092019 9.055674 29 C 7.689817 7.958127 7.780199 7.903388 7.898025 30 C 6.381945 6.755311 6.677869 6.777816 6.667279 31 C 9.942632 10.175462 10.060789 10.290238 10.328246 32 H 5.565088 6.211118 6.910006 6.552799 5.720065 33 H 5.519538 6.128513 6.022491 4.935719 3.927307 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478508 4.389702 4.380083 3.703760 2.710574 37 H 5.578370 6.372516 7.184029 7.592905 7.136264 38 H 7.267378 7.897212 8.411189 8.766376 8.440125 39 H 9.239943 9.677484 9.946924 10.301748 10.149767 40 H 8.149391 8.314258 7.949667 7.997449 8.087827 41 H 5.790735 6.124596 5.892499 5.867668 5.777363 42 H 4.306616 5.248783 5.273360 4.272657 2.967532 43 H 4.679048 5.877253 6.294618 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612344 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093677 4.721356 3.029047 2.508472 1.400524 27 C 7.279200 5.973947 4.410346 3.779687 2.421918 28 C 7.450847 6.309428 5.209880 4.270527 2.794738 29 C 6.491342 5.521351 4.950591 3.765263 2.421938 30 C 5.131753 4.136494 3.768430 2.486132 1.399973 31 C 8.829009 7.727454 6.621134 5.705848 4.230073 32 H 6.300761 7.323044 9.049688 9.458537 10.885539 33 H 5.007837 6.460121 8.795753 8.607192 9.783366 34 H 2.958764 3.073017 4.309328 4.679888 6.007642 35 H 4.901596 5.297805 6.721007 6.270021 6.935815 36 H 1.085128 2.129158 4.479519 3.911486 4.949072 37 H 4.931959 3.482944 1.080086 2.211125 2.943507 38 H 6.288564 4.840782 2.737962 2.738085 2.162528 39 H 8.220285 6.865576 5.071770 4.653483 3.404588 40 H 6.952189 6.157077 5.889960 4.632744 3.404698 41 H 4.482522 3.743053 4.034682 2.678467 2.147337 42 H 2.758340 4.153782 6.486898 6.217227 7.368768 43 H 3.079318 4.114852 6.092298 6.150199 7.438019 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916811 13.233449 13.607430 12.724185 11.350940 33 H 11.054328 12.178782 12.173443 11.038310 9.790409 34 H 6.978877 8.239915 8.644885 7.892697 6.566166 35 H 8.115181 8.935390 8.728435 7.651886 6.682189 36 H 6.252245 7.321426 7.322294 6.251643 4.964252 37 H 2.923190 4.253367 5.283245 5.303816 4.304276 38 H 1.084307 2.131243 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157154 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610640 9.731583 9.776962 8.708716 7.441664 43 H 8.506158 9.732182 10.013884 9.130735 7.814742 31 32 33 34 35 31 C 0.000000 32 H 15.015932 0.000000 33 H 13.462132 4.166288 0.000000 34 H 10.032554 5.508601 6.080850 0.000000 35 H 9.832801 7.932014 7.018396 4.190829 0.000000 36 H 8.640116 6.871128 4.871153 3.968226 5.152900 37 H 6.623088 9.745345 9.773915 5.012572 7.523097 38 H 4.583197 11.782326 11.260460 6.919321 8.556569 39 H 2.675307 14.049689 13.150999 9.044119 9.888444 40 H 2.676166 13.188639 11.224800 8.475658 7.744150 41 H 4.596527 10.717801 8.918665 6.129697 5.927747 42 H 11.084958 5.195144 2.573225 4.783076 6.261051 43 H 11.377348 4.811194 3.529845 4.756752 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590221 2.280123 0.000000 39 H 8.311042 4.707126 2.454276 0.000000 40 H 6.582415 6.321478 4.956178 4.302434 0.000000 41 H 4.185705 4.775799 4.295743 4.955199 2.475998 42 H 2.492354 7.493152 8.823817 10.686761 8.987168 43 H 3.221967 6.970009 8.510217 10.583713 9.587375 41 42 43 41 H 0.000000 42 H 6.647940 0.000000 43 H 7.215600 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252963 0.0642918 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3161885929 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2820575686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3032. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2247 2164. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3074 462. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001678 -0.000000337 0.000000098 2 9 -0.000000103 -0.000002494 -0.000000176 3 9 -0.000001445 0.000001094 0.000000021 4 8 0.000001510 0.000000508 0.000000160 5 1 0.000001701 0.000000687 0.000000168 6 7 0.000000411 0.000001926 0.000000198 7 7 0.000001321 0.000001388 0.000000211 8 7 0.000000581 0.000001841 0.000000106 9 7 -0.000000040 -0.000000020 0.000000020 10 7 -0.000001740 -0.000001497 -0.000000217 11 6 0.000001192 0.000001412 0.000000171 12 6 -0.000000028 0.000002143 0.000000171 13 6 0.000000443 0.000001873 0.000000120 14 6 0.000000655 0.000000933 0.000000109 15 6 -0.000000188 0.000000161 0.000000005 16 6 0.000000056 -0.000000897 -0.000000081 17 6 -0.000000542 -0.000001597 -0.000000154 18 6 -0.000001416 -0.000001402 -0.000000187 19 6 -0.000001736 -0.000000622 -0.000000133 20 6 -0.000001233 0.000000411 -0.000000172 21 6 0.000000027 0.000000652 0.000000058 22 6 0.000000483 0.000000148 0.000000079 23 6 0.000001428 -0.000000689 0.000000064 24 6 0.000000522 -0.000000443 -0.000000032 25 6 0.000000042 -0.000000679 -0.000000070 26 6 0.000000568 -0.000001033 -0.000000027 27 6 0.000000115 -0.000001220 -0.000000055 28 6 -0.000000889 -0.000001136 -0.000000125 29 6 -0.000001426 -0.000000779 -0.000000162 30 6 -0.000000970 -0.000000578 -0.000000116 31 6 -0.000001340 -0.000001347 -0.000000208 32 1 0.000001698 0.000001126 0.000000195 33 1 -0.000000665 0.000002511 0.000000124 34 1 0.000000893 -0.000001100 0.000000002 35 1 -0.000002014 -0.000001990 -0.000000284 36 1 -0.000000522 0.000001139 0.000000037 37 1 0.000001983 -0.000001085 0.000000066 38 1 0.000001366 -0.000001132 0.000000018 39 1 0.000000554 -0.000001502 -0.000000071 40 1 -0.000002211 -0.000000666 -0.000000207 41 1 -0.000001391 -0.000000306 -0.000000111 42 1 -0.000000290 0.000002211 0.000000143 43 1 0.000000963 0.000002388 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002511 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000024 Search for a local minimum. Step number 35 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 DE= 1.64D-11 DEPred=-4.02D-11 R=-4.08D-01 Trust test=-4.08D-01 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00161 0.00234 0.00353 0.00934 0.01095 Eigenvalues --- 0.01225 0.01480 0.01533 0.01564 0.01796 Eigenvalues --- 0.01862 0.01882 0.01917 0.02020 0.02090 Eigenvalues --- 0.02099 0.02130 0.02152 0.02159 0.02188 Eigenvalues --- 0.02195 0.02212 0.02221 0.02231 0.02355 Eigenvalues --- 0.02446 0.02477 0.02493 0.02527 0.02601 Eigenvalues --- 0.02856 0.03277 0.04379 0.05069 0.05310 Eigenvalues --- 0.05587 0.05790 0.06445 0.06588 0.06836 Eigenvalues --- 0.07703 0.08186 0.09154 0.09944 0.12114 Eigenvalues --- 0.12946 0.15183 0.15848 0.15900 0.15953 Eigenvalues --- 0.15985 0.16000 0.16006 0.16008 0.16112 Eigenvalues --- 0.16588 0.17639 0.17831 0.20428 0.20772 Eigenvalues --- 0.21996 0.22328 0.22827 0.22939 0.23754 Eigenvalues --- 0.23918 0.24094 0.24388 0.24503 0.24899 Eigenvalues --- 0.24994 0.25051 0.25372 0.25958 0.28015 Eigenvalues --- 0.29155 0.29894 0.30430 0.31123 0.32362 Eigenvalues --- 0.33264 0.33435 0.34369 0.34736 0.34999 Eigenvalues --- 0.35087 0.35119 0.35267 0.35370 0.35403 Eigenvalues --- 0.35435 0.35500 0.35623 0.35707 0.35798 Eigenvalues --- 0.35995 0.36058 0.36511 0.40222 0.40983 Eigenvalues --- 0.42031 0.42547 0.44099 0.45819 0.46467 Eigenvalues --- 0.46657 0.47873 0.48383 0.48843 0.49998 Eigenvalues --- 0.50488 0.51090 0.51297 0.52459 0.53235 Eigenvalues --- 0.55295 0.56321 0.56919 0.57896 0.60261 Eigenvalues --- 0.64404 0.67756 1.28443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-8.46080531D-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= 1.61294898D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87610 -0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00737 -0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 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2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13129 0.00000 0.00000 -0.00000 -0.00000 2.13129 A47 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19551 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24875 -0.00000 0.00000 -0.00000 -0.00000 2.24875 A55 1.99692 0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A63 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13314 D3 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12271 0.00000 0.00000 0.00000 0.00000 3.12271 D5 -0.84998 -0.00000 0.00000 -0.00001 -0.00001 -0.84999 D6 1.68291 -0.00000 0.00000 -0.00000 -0.00000 1.68291 D7 2.90550 -0.00000 0.00000 -0.00000 -0.00000 2.90549 D8 -0.00802 -0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13431 -0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D11 -3.13171 -0.00000 0.00000 0.00000 0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D13 3.11875 -0.00000 0.00000 0.00000 0.00000 3.11875 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 0.00000 0.00000 -0.00000 -0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D19 0.01826 0.00000 0.00000 -0.00000 -0.00000 0.01825 D20 -0.84110 0.00000 0.00000 0.00001 0.00001 -0.84110 D21 -2.99360 0.00000 0.00000 0.00001 0.00001 -2.99360 D22 1.21646 0.00000 0.00000 0.00001 0.00001 1.21646 D23 2.27305 0.00000 0.00000 0.00001 0.00001 2.27306 D24 0.12055 0.00000 0.00000 0.00001 0.00001 0.12056 D25 -1.95257 0.00000 0.00000 0.00001 0.00001 -1.95256 D26 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D27 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D28 -0.00265 -0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13511 -0.00000 0.00000 -0.00000 -0.00000 -3.13511 D30 1.17440 0.00000 0.00000 0.00000 0.00000 1.17441 D31 -1.31616 0.00000 0.00000 0.00000 0.00000 -1.31616 D32 -2.62173 -0.00000 0.00000 0.00000 0.00000 -2.62173 D33 -2.99869 0.00000 0.00000 0.00000 0.00000 -2.99869 D34 0.79393 0.00000 0.00000 0.00000 0.00000 0.79394 D35 -0.51163 0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 0.00000 0.00000 0.00000 0.00000 -0.90097 D37 2.89165 0.00000 0.00000 0.00000 0.00000 2.89165 D38 1.58608 -0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03361 -0.00000 0.00000 0.00000 0.00000 -0.03361 D40 -2.58404 -0.00000 0.00000 0.00000 0.00000 -2.58404 D41 2.44633 -0.00000 0.00000 0.00000 0.00000 2.44633 D42 -0.10411 -0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07994 0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 0.00000 0.00000 0.00000 0.00000 -2.39599 D46 0.19881 0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88748 0.00000 0.00000 0.00000 0.00000 -2.88748 D48 0.27080 0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26608 0.00000 0.00000 -0.00000 -0.00000 -0.26608 D50 2.89221 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 0.00000 0.00000 0.00000 0.00000 2.29320 D52 -0.83170 0.00000 0.00000 0.00000 0.00000 -0.83170 D53 0.04287 -0.00000 0.00000 -0.00000 -0.00000 0.04287 D54 3.07869 0.00000 0.00000 -0.00000 -0.00000 3.07869 D55 -2.52965 -0.00000 0.00000 -0.00000 -0.00000 -2.52965 D56 0.50617 0.00000 0.00000 0.00000 0.00000 0.50617 D57 1.20082 -0.00000 0.00000 -0.00000 -0.00000 1.20082 D58 -2.04655 0.00000 0.00000 -0.00000 -0.00000 -2.04655 D59 -0.22919 0.00000 0.00000 0.00000 0.00000 -0.22919 D60 -2.56898 0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13068 -0.00000 0.00000 0.00000 0.00000 3.13068 D64 -0.20536 0.00000 0.00000 -0.00000 -0.00000 -0.20536 D65 -0.02780 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 -0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 0.00000 0.00000 -0.00000 -0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 -0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06320 0.00000 0.00000 0.00001 0.00001 -0.06319 D76 3.06199 -0.00000 0.00000 0.00001 0.00001 3.06199 D77 1.27100 0.00000 0.00000 0.00001 0.00001 1.27101 D78 -1.88700 0.00000 0.00000 0.00001 0.00001 -1.88699 D79 -2.67950 0.00000 0.00000 0.00001 0.00001 -2.67949 D80 0.44569 0.00000 0.00000 0.00001 0.00001 0.44570 D81 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D82 3.13962 0.00000 0.00000 -0.00000 -0.00000 3.13962 D83 -3.12178 -0.00000 0.00000 0.00000 0.00000 -3.12178 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95340 0.00000 0.00000 0.00001 0.00001 -2.95340 D86 0.18859 0.00000 0.00000 0.00001 0.00001 0.18860 D87 0.19853 0.00000 0.00000 0.00000 0.00000 0.19854 D88 -2.94266 0.00000 0.00000 0.00000 0.00000 -2.94265 D89 -3.13236 -0.00000 0.00000 -0.00000 -0.00000 -3.13236 D90 0.02159 0.00000 0.00000 0.00000 0.00000 0.02159 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D94 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D95 -0.00686 -0.00000 0.00000 -0.00000 -0.00000 -0.00686 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 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=-2.301078D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708148 5.250720 7.303219 2 9 0 -1.091585 8.017554 3.885266 3 9 0 3.926370 9.708365 4.030398 4 8 0 3.114418 5.636632 4.849323 5 1 0 3.289011 5.419103 3.911984 6 7 0 5.231311 7.470074 0.931268 7 7 0 4.367591 6.040622 2.442198 8 7 0 4.965547 7.083299 3.066967 9 7 0 2.060534 7.508345 8.471414 10 7 0 -0.517528 9.401949 15.385837 11 6 0 4.550942 6.321910 1.164577 12 6 0 5.469488 7.922523 2.151264 13 6 0 4.957408 7.164322 4.517630 14 6 0 3.556742 6.923815 5.050508 15 6 0 2.444244 8.031716 4.946905 16 6 0 1.085436 7.559577 4.605775 17 6 0 0.142510 8.435660 4.209744 18 6 0 0.383128 9.855068 4.364003 19 6 0 1.672099 10.260706 4.334337 20 6 0 2.684729 9.396690 4.460499 21 6 0 3.107327 7.546308 6.302351 22 6 0 2.326293 6.878711 7.363706 23 6 0 1.051753 5.472430 8.871426 24 6 0 1.337766 6.723941 9.342317 25 6 0 0.940415 7.282697 10.649315 26 6 0 0.404870 6.470855 11.657070 27 6 0 0.026043 7.010867 12.875459 28 6 0 0.185180 8.382427 13.105078 29 6 0 0.725699 9.203178 12.109258 30 6 0 1.098931 8.652069 10.893489 31 6 0 -0.203421 8.946380 14.366479 32 1 0 4.180986 5.675222 0.382396 33 1 0 5.988413 8.832183 2.413347 34 1 0 0.853041 6.506367 4.692695 35 1 0 -0.451498 10.488837 4.658594 36 1 0 3.749387 8.320791 6.709090 37 1 0 0.490919 4.681418 9.347189 38 1 0 0.290043 5.404087 11.500411 39 1 0 -0.386364 6.375154 13.650521 40 1 0 0.849558 10.264971 12.289362 41 1 0 1.517972 9.281398 10.117641 42 1 0 5.348627 8.135658 4.806465 43 1 0 5.602512 6.381397 4.924223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213088 0.000000 3 F 5.958395 5.297149 0.000000 4 O 2.854492 4.928353 4.231892 0.000000 5 H 3.745391 5.093357 4.337974 0.977960 0.000000 6 N 7.611830 7.000347 4.039482 4.816004 4.106540 7 N 5.596972 5.982751 4.021118 2.743702 1.926107 8 N 5.649320 6.183146 2.983129 2.948951 2.508859 9 N 2.566268 5.588193 5.295664 4.211120 5.163574 10 N 9.354949 11.597811 12.197874 11.763791 12.728005 11 C 6.849222 6.489644 4.480077 4.013796 3.155277 12 C 6.915840 6.787008 3.016884 4.248667 3.757889 13 C 4.688183 6.141515 2.787936 2.416706 2.489205 14 C 3.360246 4.915385 2.988472 1.375851 1.905801 15 C 3.718601 3.691797 2.418230 2.488992 2.934355 16 C 3.604830 2.338439 3.608220 2.806029 3.149400 17 C 4.707935 1.342792 3.996191 4.132294 4.369067 18 C 5.620916 2.404251 3.561935 5.048830 5.322243 19 C 5.823704 3.587666 2.340769 4.871094 5.121905 20 C 5.120921 4.061214 1.350482 3.804451 4.060446 21 C 2.868652 4.867776 3.241465 2.399626 3.204975 22 C 1.742446 5.007834 4.655978 2.913078 3.869324 23 C 1.714434 5.994443 7.045717 4.523147 5.440977 24 C 2.542732 6.111840 6.619981 4.952346 5.915952 25 C 3.989324 7.100802 7.655707 6.409035 7.374315 26 C 4.705666 8.064279 9.002698 7.374483 8.331316 27 C 6.080910 9.115156 10.036143 8.708929 9.670810 28 C 6.766727 9.314945 9.904769 9.180268 10.145346 29 C 6.299615 8.505426 8.704453 8.434032 9.385367 30 C 4.983007 7.369949 7.497479 7.048900 7.999371 31 C 8.197662 10.559706 11.156630 10.608429 11.573040 32 H 7.361583 6.749565 5.444170 4.592656 3.649548 33 H 7.420134 7.277125 2.763072 4.940179 4.602369 34 H 3.020380 2.591757 4.487402 2.427920 2.779497 35 H 6.252678 2.667393 4.491046 6.024618 6.344370 36 H 3.734299 5.612571 3.021932 3.326655 4.056544 37 H 2.446133 6.592930 8.083365 5.293957 6.157512 38 H 4.432941 8.168815 9.356858 7.229671 8.159551 39 H 6.777875 9.927488 11.056978 9.500631 10.452824 40 H 7.123309 8.913347 8.831030 9.050155 9.980674 41 H 4.919706 6.873834 6.560275 6.602131 7.520910 42 H 5.273494 6.506835 2.257986 3.352411 3.524456 43 H 4.701502 6.969030 3.831069 2.598249 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179798 6.620285 6.150432 0.000000 10 N 15.675326 14.237300 13.681915 7.618490 0.000000 11 C 1.354849 1.321005 2.090621 7.810226 15.408448 12 C 1.322811 2.200085 1.340435 7.192831 14.600924 13 C 3.609778 2.432695 1.452947 4.913516 12.373351 14 C 4.480035 2.870677 2.438155 3.779274 11.382436 15 C 4.920215 3.733266 3.284909 3.583757 10.937136 16 C 5.540603 4.214360 4.201194 3.987055 11.053216 17 C 6.129979 5.168339 5.137752 4.764511 11.237190 18 C 6.401308 5.841171 5.510315 5.019126 11.067851 19 C 5.660079 5.353035 4.748573 4.984153 11.299008 20 C 4.759453 4.262482 3.534945 4.476931 11.384968 21 C 5.776301 4.330836 3.759663 2.408745 9.954532 22 C 7.082732 5.393563 5.046729 1.301571 8.877423 23 C 9.192681 7.256211 7.183622 2.307076 7.767968 24 C 9.298502 7.566928 7.257406 1.377009 6.865710 25 C 10.624845 8.980259 8.586818 2.459438 5.389942 26 C 11.804059 10.040026 9.744985 3.737113 4.831752 27 C 13.037230 11.342105 10.982279 4.876705 3.509237 28 C 13.209749 11.690749 11.193896 5.074624 2.595205 29 C 12.175863 10.803573 10.209467 4.229438 3.510142 30 C 10.849862 9.430170 8.869397 2.845914 4.832852 31 C 14.567796 13.096796 12.564564 6.476514 1.159869 32 H 2.150799 2.100267 3.131315 8.560892 16.157592 33 H 2.150605 3.228112 2.128866 7.340365 14.523684 34 H 5.852034 4.199251 4.459657 4.091543 11.162713 35 H 7.436410 6.922618 6.593583 5.452635 10.782367 36 H 6.025201 4.877265 4.034289 2.572563 9.729409 37 H 10.053638 8.034608 8.076665 3.349953 7.730824 38 H 11.848679 9.954034 9.787904 4.091132 5.633082 39 H 13.947635 12.179430 11.880911 5.839057 3.491420 40 H 12.490697 11.277780 10.588531 4.862322 3.493120 41 H 10.072697 8.805418 8.150424 2.479547 5.649043 42 H 3.933690 3.307774 2.068831 4.963561 12.162993 43 H 4.155321 2.793135 2.085135 5.137917 12.490957 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614088 1.517783 0.000000 15 C 4.654849 4.120635 2.693073 1.573477 0.000000 16 C 5.038194 5.037486 3.893091 2.590239 1.478393 17 C 5.759796 5.733877 4.989422 3.827472 2.450420 18 C 6.331683 5.873841 5.309214 4.374399 2.812932 19 C 5.818010 4.965187 4.518235 3.898670 2.437180 20 C 4.878537 3.906484 3.186189 2.687681 1.468869 21 C 5.475390 4.790915 2.598834 1.468531 1.585098 22 C 6.609711 6.175659 3.886448 2.620481 2.680347 23 C 8.506554 8.407135 6.088692 4.793840 4.887826 24 C 8.795542 8.379676 6.047590 4.835642 4.717438 25 C 10.194080 9.650842 7.331289 6.190363 5.944746 26 C 11.282930 10.868213 8.495770 7.333903 7.184821 27 C 12.573549 12.061118 9.705422 8.585061 8.351754 28 C 12.879486 12.170516 9.899606 8.852744 8.472435 29 C 11.946557 11.104290 8.927324 7.939537 7.458218 30 C 10.582898 9.801046 7.599527 6.570245 6.128341 31 C 14.275224 13.507097 11.260982 10.247776 9.827264 32 H 1.080222 3.136797 4.463229 4.872365 5.422553 33 H 3.150749 1.079561 2.876237 4.063189 4.429537 34 H 5.114304 5.456734 4.160454 2.759038 2.218837 35 H 7.388900 6.923203 6.350474 5.378565 3.808659 36 H 5.948079 4.887857 2.756670 2.177050 2.211845 37 H 9.280632 9.331251 7.031285 5.734900 5.865362 38 H 11.217269 10.980698 8.581488 7.387973 7.381968 39 H 13.426788 12.996856 10.610767 9.476779 9.301047 40 H 12.369674 11.384721 9.321388 8.419809 7.838503 41 H 9.905293 8.995787 6.904480 5.949001 5.399648 42 H 4.146001 2.666482 1.086265 2.176918 2.909634 43 H 3.904391 3.175227 1.092908 2.120221 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729347 2.348784 1.337109 0.000000 21 C 2.639430 3.736321 4.063106 3.647043 2.644792 22 C 3.099918 4.140106 4.651109 4.587258 3.859703 23 C 4.749010 5.598101 6.322297 6.625526 6.125578 24 C 4.816305 5.540932 5.958096 6.140061 5.726259 25 C 6.051617 6.590451 6.814162 7.020174 6.768533 26 C 7.167235 7.706618 8.040037 8.342138 8.096228 27 C 8.355302 8.782837 8.981195 9.285565 9.141789 28 C 8.586367 8.895596 8.866468 9.092016 9.055673 29 C 7.689805 7.958111 7.780186 7.903382 7.898023 30 C 6.381933 6.755296 6.677856 6.777810 6.667276 31 C 9.942622 10.175450 10.060780 10.290234 10.328245 32 H 5.565083 6.211111 6.909995 6.552787 5.720055 33 H 5.519551 6.128528 6.022506 4.935732 3.927318 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478508 4.389703 4.380084 3.703762 2.710575 37 H 5.578374 6.372524 7.184039 7.592913 7.136269 38 H 7.267379 7.897217 8.411196 8.766382 8.440128 39 H 9.239940 9.677483 9.946926 10.301751 10.149768 40 H 8.149375 8.314237 7.949648 7.997438 8.087822 41 H 5.790719 6.124575 5.892480 5.867658 5.777358 42 H 4.306617 5.248784 5.273360 4.272657 2.967533 43 H 4.679049 5.877252 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612344 2.217215 1.367414 0.000000 25 C 4.864267 3.588745 2.539755 1.475920 0.000000 26 C 6.093676 4.721355 3.029047 2.508472 1.400524 27 C 7.279200 5.973947 4.410346 3.779687 2.421918 28 C 7.450848 6.309428 5.209879 4.270527 2.794738 29 C 6.491343 5.521351 4.950591 3.765263 2.421938 30 C 5.131755 4.136494 3.768430 2.486132 1.399973 31 C 8.829010 7.727454 6.621133 5.705848 4.230073 32 H 6.300760 7.323043 9.049688 9.458536 10.885536 33 H 5.007842 6.460126 8.795756 8.607196 9.783371 34 H 2.958763 3.073013 4.309328 4.679881 6.007632 35 H 4.901597 5.297807 6.721016 6.270021 6.935812 36 H 1.085128 2.129158 4.479519 3.911487 4.949074 37 H 4.931959 3.482944 1.080086 2.211125 2.943507 38 H 6.288563 4.840781 2.737962 2.738085 2.162528 39 H 8.220285 6.865576 5.071769 4.653483 3.404588 40 H 6.952191 6.157077 5.889960 4.632744 3.404698 41 H 4.482524 3.743053 4.034681 2.678468 2.147336 42 H 2.758339 4.153781 6.486896 6.217227 7.368770 43 H 3.079318 4.114852 6.092294 6.150199 7.438022 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916810 13.233447 13.607427 12.724181 11.350936 33 H 11.054331 12.178786 12.173451 11.038319 9.790418 34 H 6.978871 8.239908 8.644873 7.892681 6.566151 35 H 8.115184 8.935390 8.728426 7.651869 6.682174 36 H 6.252245 7.321427 7.322297 6.251649 4.964258 37 H 2.923190 4.253367 5.283244 5.303815 4.304275 38 H 1.084307 2.131243 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157154 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610639 9.731584 9.776966 8.708723 7.441670 43 H 8.506158 9.732184 10.013890 9.130744 7.814751 31 32 33 34 35 31 C 0.000000 32 H 15.015928 0.000000 33 H 13.462140 4.166288 0.000000 34 H 10.032542 5.508602 6.080862 0.000000 35 H 9.832790 7.932002 7.018410 4.190829 0.000000 36 H 8.640120 6.871126 4.871156 3.968225 5.152901 37 H 6.623087 9.745345 9.773917 5.012573 7.523110 38 H 4.583197 11.782326 11.260461 6.919320 8.556578 39 H 2.675307 14.049688 13.151002 9.044114 9.888447 40 H 2.676166 13.188634 11.224812 8.475640 7.744126 41 H 4.596527 10.717796 8.918676 6.129680 5.927724 42 H 11.084962 5.195143 2.573225 4.783077 6.261052 43 H 11.377355 4.811196 3.529839 4.756753 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551776 0.000000 38 H 6.590219 2.280124 0.000000 39 H 8.311042 4.707126 2.454276 0.000000 40 H 6.582422 6.321477 4.956178 4.302434 0.000000 41 H 4.185713 4.775798 4.295743 4.955199 2.475998 42 H 2.492354 7.493149 8.823813 10.686760 8.987177 43 H 3.221967 6.970003 8.510212 10.583712 9.587388 41 42 43 41 H 0.000000 42 H 6.647949 0.000000 43 H 7.215612 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252966 0.0642918 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3162940295 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2821630019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2021 1935. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1804 1312. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001589 -0.000000250 0.000000082 2 9 -0.000000226 -0.000002517 -0.000000219 3 9 -0.000001300 0.000001174 -0.000000045 4 8 0.000001518 0.000000629 0.000000135 5 1 0.000001723 0.000000646 0.000000176 6 7 0.000000368 0.000001959 0.000000144 7 7 0.000001441 0.000001228 0.000000156 8 7 0.000000610 0.000001834 0.000000220 9 7 0.000000124 -0.000000014 0.000000023 10 7 -0.000001675 -0.000001533 -0.000000261 11 6 0.000001240 0.000001435 0.000000227 12 6 -0.000000141 0.000002236 0.000000025 13 6 0.000000384 0.000001889 0.000000183 14 6 0.000000571 0.000001030 0.000000169 15 6 -0.000000382 -0.000000075 -0.000000102 16 6 0.000000216 -0.000000858 -0.000000026 17 6 -0.000000339 -0.000001633 -0.000000103 18 6 -0.000001655 -0.000001421 -0.000000228 19 6 -0.000001918 -0.000000231 -0.000000199 20 6 -0.000001074 -0.000000056 0.000000127 21 6 0.000000054 0.000000674 0.000000002 22 6 0.000000546 0.000000152 0.000000000 23 6 0.000001347 -0.000000752 0.000000007 24 6 0.000000520 -0.000000466 0.000000056 25 6 -0.000000008 -0.000000721 -0.000000022 26 6 0.000000545 -0.000001058 -0.000000062 27 6 0.000000044 -0.000001396 -0.000000127 28 6 -0.000000828 -0.000001121 -0.000000231 29 6 -0.000001287 -0.000000683 -0.000000230 30 6 -0.000000959 -0.000000553 -0.000000101 31 6 -0.000001456 -0.000001235 0.000000033 32 1 0.000001753 0.000001110 0.000000227 33 1 -0.000000705 0.000002547 0.000000146 34 1 0.000000927 -0.000000976 -0.000000027 35 1 -0.000001947 -0.000002039 -0.000000292 36 1 -0.000000540 0.000001109 0.000000038 37 1 0.000001948 -0.000001063 0.000000062 38 1 0.000001290 -0.000001077 0.000000002 39 1 0.000000484 -0.000001491 -0.000000068 40 1 -0.000002136 -0.000000688 -0.000000163 41 1 -0.000001334 -0.000000310 -0.000000088 42 1 -0.000000294 0.000002170 0.000000127 43 1 0.000000959 0.000002396 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002547 RMS 0.000001005 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 0.000000117 Search for a local minimum. Step number 36 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 36 DE= -9.09D-13 DEPred=-2.30D-12 R= 3.95D-01 Trust test= 3.95D-01 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00106 0.00165 0.00371 0.00945 0.01115 Eigenvalues --- 0.01241 0.01473 0.01508 0.01586 0.01797 Eigenvalues --- 0.01862 0.01882 0.01931 0.02025 0.02090 Eigenvalues --- 0.02099 0.02139 0.02152 0.02158 0.02188 Eigenvalues --- 0.02197 0.02212 0.02220 0.02244 0.02368 Eigenvalues --- 0.02432 0.02480 0.02499 0.02521 0.02611 Eigenvalues --- 0.02799 0.03283 0.05021 0.05062 0.05308 Eigenvalues --- 0.05672 0.05874 0.06488 0.06683 0.06932 Eigenvalues --- 0.07738 0.08200 0.09186 0.10022 0.12123 Eigenvalues --- 0.12884 0.15390 0.15848 0.15943 0.15984 Eigenvalues --- 0.16000 0.16003 0.16008 0.16050 0.16115 Eigenvalues --- 0.16636 0.17689 0.17904 0.20323 0.20764 Eigenvalues --- 0.22004 0.22616 0.22880 0.22940 0.23752 Eigenvalues --- 0.23917 0.24125 0.24380 0.24643 0.24917 Eigenvalues --- 0.24982 0.25058 0.25293 0.25962 0.28063 Eigenvalues --- 0.29120 0.30165 0.30574 0.31170 0.32395 Eigenvalues --- 0.33271 0.33276 0.34419 0.34765 0.35009 Eigenvalues --- 0.35114 0.35117 0.35275 0.35362 0.35408 Eigenvalues --- 0.35435 0.35531 0.35618 0.35714 0.35781 Eigenvalues --- 0.35993 0.36074 0.36528 0.40183 0.41096 Eigenvalues --- 0.42031 0.42548 0.44183 0.45825 0.46598 Eigenvalues --- 0.46721 0.47892 0.48255 0.48982 0.50033 Eigenvalues --- 0.50869 0.51137 0.51476 0.52454 0.53260 Eigenvalues --- 0.55283 0.56416 0.56921 0.57983 0.60315 Eigenvalues --- 0.64410 0.67774 1.28490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.58921461D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08118 0.91882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R12 2.74567 0.00000 -0.00000 0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R17 2.04007 0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 -0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 0.00000 2.52677 R32 2.79154 -0.00000 -0.00000 0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 -0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 0.00000 2.58404 R35 2.04107 -0.00000 -0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 -0.00000 0.00000 2.64557 R39 2.61820 0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 -0.00000 0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 -0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 -0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 -0.00000 0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 -0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 0.00000 1.86592 A3 1.79411 -0.00000 -0.00000 0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 -0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 -0.00000 -0.00000 0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 -0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 -0.00000 0.00000 2.27740 A8 1.94966 0.00000 0.00000 -0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 -0.00000 0.00000 2.00061 A10 2.15871 -0.00000 -0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 -0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 -0.00000 0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 0.00000 -0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 -0.00000 -0.00000 0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 -0.00000 0.00000 -0.00000 1.96135 A19 1.87610 0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 0.00000 -0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 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3.14144 A77 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.13314 0.00000 0.00000 -0.00000 0.00000 3.13314 D3 -0.00817 -0.00000 -0.00000 -0.00000 -0.00000 -0.00817 D4 3.12271 -0.00000 -0.00000 0.00000 0.00000 3.12271 D5 -0.84999 0.00000 0.00000 -0.00000 0.00000 -0.84999 D6 1.68291 -0.00000 0.00000 -0.00000 0.00000 1.68291 D7 2.90549 0.00000 0.00000 -0.00000 0.00000 2.90550 D8 -0.00802 0.00000 -0.00000 -0.00000 -0.00000 -0.00802 D9 3.13431 0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00711 D11 -3.13171 -0.00000 -0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D13 3.11875 0.00000 -0.00000 0.00000 -0.00000 3.11875 D14 0.00553 -0.00000 -0.00000 0.00000 -0.00000 0.00553 D15 -3.13679 -0.00000 -0.00000 0.00000 -0.00000 -3.13679 D16 -0.00427 -0.00000 -0.00000 -0.00000 -0.00000 -0.00427 D17 3.13467 -0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12069 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D36 -0.90097 -0.00000 -0.00000 0.00000 -0.00000 -0.90097 D37 2.89165 -0.00000 -0.00000 0.00000 -0.00000 2.89165 D38 1.58609 -0.00000 -0.00000 0.00000 -0.00000 1.58608 D39 -0.03361 0.00000 -0.00000 -0.00000 -0.00000 -0.03361 D40 -2.58404 0.00000 -0.00000 0.00000 -0.00000 -2.58404 D41 2.44633 0.00000 -0.00000 -0.00000 -0.00000 2.44633 D42 -0.10411 0.00000 -0.00000 0.00000 -0.00000 -0.10411 D43 0.07994 -0.00000 0.00000 0.00000 0.00000 0.07994 D44 2.67474 -0.00000 0.00000 -0.00000 0.00000 2.67474 D45 -2.39599 -0.00000 -0.00000 0.00000 0.00000 -2.39599 D46 0.19881 -0.00000 -0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 0.00000 -0.00000 0.00000 -0.00000 -2.88748 D48 0.27081 0.00000 -0.00000 0.00000 -0.00000 0.27080 D49 -0.26608 0.00000 0.00000 0.00000 0.00000 -0.26608 D50 2.89221 -0.00000 -0.00000 0.00000 -0.00000 2.89221 D51 2.29320 0.00000 -0.00000 0.00000 -0.00000 2.29320 D52 -0.83170 -0.00000 -0.00000 0.00000 -0.00000 -0.83170 D53 0.04287 0.00000 0.00000 -0.00000 0.00000 0.04287 D54 3.07869 0.00000 0.00000 -0.00000 0.00000 3.07869 D55 -2.52965 -0.00000 0.00000 -0.00000 -0.00000 -2.52965 D56 0.50617 -0.00000 -0.00000 0.00000 0.00000 0.50617 D57 1.20082 -0.00000 0.00000 -0.00000 0.00000 1.20082 D58 -2.04655 -0.00000 0.00000 -0.00000 0.00000 -2.04655 D59 -0.22919 -0.00000 -0.00000 0.00000 -0.00000 -0.22919 D60 -2.56898 -0.00000 -0.00000 0.00000 -0.00000 -2.56898 D61 2.28200 -0.00000 -0.00000 0.00000 -0.00000 2.28200 D62 -0.05778 -0.00000 -0.00000 0.00000 -0.00000 -0.05778 D63 3.13068 -0.00000 -0.00000 -0.00000 -0.00000 3.13068 D64 -0.20536 -0.00000 0.00000 -0.00000 0.00000 -0.20536 D65 -0.02780 -0.00000 0.00000 -0.00000 0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 -0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 -0.00000 0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 -0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 -0.00000 0.00000 -0.25570 D72 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0.02159 -0.00000 -0.00000 -0.00000 -0.00000 0.02159 D91 0.00883 0.00000 -0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13434 D94 -0.00618 0.00000 -0.00000 0.00000 0.00000 -0.00618 D95 -0.00686 0.00000 0.00000 -0.00000 0.00000 -0.00686 D96 3.13581 -0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 -0.00000 0.00000 3.12465 D100 -0.01070 0.00000 0.00000 -0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 0.00000 0.00000 -0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 -3.13898 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.735708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708136 5.250725 7.303214 2 9 0 -1.091585 8.017547 3.885253 3 9 0 3.926366 9.708368 4.030398 4 8 0 3.114420 5.636634 4.849325 5 1 0 3.289018 5.419102 3.911987 6 7 0 5.231311 7.470073 0.931271 7 7 0 4.367603 6.040617 2.442204 8 7 0 4.965550 7.083300 3.066971 9 7 0 2.060531 7.508347 8.471415 10 7 0 -0.517511 9.401944 15.385846 11 6 0 4.550953 6.321904 1.164583 12 6 0 5.469485 7.922527 2.151266 13 6 0 4.957407 7.164326 4.517634 14 6 0 3.556742 6.923818 5.050509 15 6 0 2.444241 8.031716 4.946901 16 6 0 1.085435 7.559574 4.605768 17 6 0 0.142508 8.435654 4.209734 18 6 0 0.383123 9.855064 4.363994 19 6 0 1.672093 10.260705 4.334331 20 6 0 2.684724 9.396690 4.460496 21 6 0 3.107322 7.546311 6.302350 22 6 0 2.326287 6.878714 7.363704 23 6 0 1.051742 5.472435 8.871422 24 6 0 1.337761 6.723944 9.342316 25 6 0 0.940414 7.282698 10.649316 26 6 0 0.404862 6.470857 11.657068 27 6 0 0.026039 7.010867 12.875459 28 6 0 0.185188 8.382425 13.105083 29 6 0 0.725714 9.203175 12.109266 30 6 0 1.098941 8.652067 10.893495 31 6 0 -0.203408 8.946376 14.366487 32 1 0 4.181003 5.675211 0.382403 33 1 0 5.988402 8.832191 2.413348 34 1 0 0.853043 6.506363 4.692687 35 1 0 -0.451505 10.488830 4.658582 36 1 0 3.749379 8.320796 6.709090 37 1 0 0.490905 4.681425 9.347184 38 1 0 0.290027 5.404090 11.500405 39 1 0 -0.386373 6.375155 13.650518 40 1 0 0.849581 10.264967 12.289375 41 1 0 1.517988 9.281396 10.117649 42 1 0 5.348624 8.135664 4.806467 43 1 0 5.602513 6.381405 4.924230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213079 0.000000 3 F 5.958393 5.297148 0.000000 4 O 2.854493 4.928353 4.231893 0.000000 5 H 3.745392 5.093360 4.337976 0.977960 0.000000 6 N 7.611828 7.000340 4.039484 4.816002 4.106538 7 N 5.596974 5.982757 4.021125 2.743702 1.926107 8 N 5.649321 6.183145 2.983131 2.948951 2.508858 9 N 2.566268 5.588202 5.295664 4.211119 5.163575 10 N 9.354949 11.597835 12.197875 11.763791 12.728006 11 C 6.849221 6.489644 4.480083 4.013794 3.155275 12 C 6.915839 6.787000 3.016882 4.248665 3.757886 13 C 4.688186 6.141515 2.787937 2.416706 2.489205 14 C 3.360247 4.915385 2.988473 1.375851 1.905801 15 C 3.718598 3.691797 2.418230 2.488992 2.934357 16 C 3.604824 2.338439 3.608220 2.806029 3.149402 17 C 4.707927 1.342792 3.996191 4.132294 4.369069 18 C 5.620908 2.404251 3.561935 5.048830 5.322245 19 C 5.823698 3.587666 2.340769 4.871094 5.121908 20 C 5.120917 4.061213 1.350482 3.804452 4.060449 21 C 2.868652 4.867776 3.241464 2.399625 3.204976 22 C 1.742446 5.007836 4.655977 2.913077 3.869324 23 C 1.714434 5.994441 7.045715 4.523148 5.440978 24 C 2.542732 6.111847 6.619980 4.952346 5.915952 25 C 3.989324 7.100815 7.655707 6.409035 7.374316 26 C 4.705666 8.064286 9.002698 7.374483 8.331316 27 C 6.080910 9.115168 10.036143 8.708929 9.670810 28 C 6.766727 9.314964 9.904769 9.180268 10.145347 29 C 6.299615 8.505451 8.704453 8.434032 9.385368 30 C 4.983007 7.369971 7.497480 7.048900 7.999372 31 C 8.197662 10.559728 11.156630 10.608428 11.573041 32 H 7.361582 6.749569 5.444177 4.592655 3.649547 33 H 7.420132 7.277113 2.763065 4.940176 4.602366 34 H 3.020374 2.591757 4.487402 2.427919 2.779497 35 H 6.252669 2.667392 4.491046 6.024618 6.344373 36 H 3.734300 5.612571 3.021931 3.326654 4.056544 37 H 2.446133 6.592926 8.083363 5.293958 6.157513 38 H 4.432941 8.168816 9.356857 7.229671 8.159550 39 H 6.777875 9.927497 11.056977 9.500630 10.452824 40 H 7.123309 8.913377 8.831031 9.050155 9.980676 41 H 4.919707 6.873860 6.560276 6.602131 7.520912 42 H 5.273497 6.506834 2.257985 3.352411 3.524455 43 H 4.701508 6.969030 3.831069 2.598250 2.702391 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179796 6.620286 6.150431 0.000000 10 N 15.675325 14.237301 13.681913 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810226 15.408449 12 C 1.322811 2.200085 1.340435 7.192828 14.600921 13 C 3.609778 2.432694 1.452947 4.913514 12.373347 14 C 4.480034 2.870679 2.438155 3.779274 11.382435 15 C 4.920212 3.733270 3.284909 3.583761 10.937142 16 C 5.540598 4.214364 4.201193 3.987062 11.053228 17 C 6.129974 5.168345 5.137752 4.764518 11.237207 18 C 6.401304 5.841178 5.510316 5.019132 11.067868 19 C 5.660078 5.353043 4.748575 4.984157 11.299018 20 C 4.759452 4.262489 3.534947 4.476933 11.384973 21 C 5.776299 4.330838 3.759663 2.408745 9.954531 22 C 7.082730 5.393565 5.046729 1.301571 8.877423 23 C 9.192679 7.256212 7.183622 2.307076 7.767968 24 C 9.298501 7.566930 7.257406 1.377009 6.865710 25 C 10.624843 8.980260 8.586817 2.459438 5.389942 26 C 11.804057 10.040027 9.744985 3.737113 4.831753 27 C 13.037229 11.342106 10.982279 4.876705 3.509237 28 C 13.209748 11.690751 11.193895 5.074624 2.595205 29 C 12.175862 10.803575 10.209465 4.229438 3.510141 30 C 10.849861 9.430172 8.869395 2.845914 4.832852 31 C 14.567795 13.096797 12.564563 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560893 16.157595 33 H 2.150605 3.228112 2.128866 7.340361 14.523678 34 H 5.852027 4.199253 4.459655 4.091550 11.162727 35 H 7.436407 6.922625 6.593584 5.452642 10.782387 36 H 6.025200 4.877267 4.034290 2.572561 9.729406 37 H 10.053636 8.034609 8.076666 3.349953 7.730825 38 H 11.848678 9.954034 9.787904 4.091133 5.633082 39 H 13.947633 12.179430 11.880910 5.839057 3.491420 40 H 12.490696 11.277783 10.588528 4.862322 3.493120 41 H 10.072696 8.805420 8.150422 2.479546 5.649043 42 H 3.933690 3.307774 2.068831 4.963559 12.162987 43 H 4.155323 2.793133 2.085135 5.137913 12.490948 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614086 1.517783 0.000000 15 C 4.654850 4.120631 2.693073 1.573477 0.000000 16 C 5.038194 5.037480 3.893091 2.590239 1.478392 17 C 5.759798 5.733870 4.989422 3.827472 2.450420 18 C 6.331687 5.873835 5.309214 4.374399 2.812932 19 C 5.818015 4.965182 4.518235 3.898670 2.437180 20 C 4.878541 3.906481 3.186189 2.687681 1.468869 21 C 5.475390 4.790913 2.598834 1.468530 1.585098 22 C 6.609711 6.175657 3.886449 2.620481 2.680347 23 C 8.506553 8.407133 6.088693 4.793840 4.887825 24 C 8.795542 8.379674 6.047589 4.835642 4.717440 25 C 10.194080 9.650840 7.331287 6.190363 5.944750 26 C 11.282930 10.868211 8.495769 7.333903 7.184823 27 C 12.573549 12.061116 9.705420 8.585061 8.351757 28 C 12.879487 12.170513 9.899602 8.852743 8.472440 29 C 11.946559 11.104287 8.927319 7.939536 7.458225 30 C 10.582900 9.801043 7.599522 6.570244 6.128347 31 C 14.275226 13.507094 11.260978 10.247776 9.827270 32 H 1.080222 3.136797 4.463228 4.872365 5.422555 33 H 3.150749 1.079561 2.876238 4.063186 4.429529 34 H 5.114302 5.456727 4.160453 2.759038 2.218837 35 H 7.388903 6.923198 6.350475 5.378565 3.808659 36 H 5.948079 4.887856 2.756671 2.177050 2.211845 37 H 9.280631 9.331250 7.031287 5.734901 5.865361 38 H 11.217268 10.980697 8.581490 7.387973 7.381969 39 H 13.426787 12.996855 10.610766 9.476779 9.301049 40 H 12.369676 11.384717 9.321382 8.419808 7.838511 41 H 9.905295 8.995783 6.904474 5.949000 5.399656 42 H 4.146002 2.666482 1.086265 2.176918 2.909634 43 H 3.904390 3.175229 1.092908 2.120221 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729347 2.348784 1.337109 0.000000 21 C 2.639431 3.736321 4.063106 3.647042 2.644791 22 C 3.099919 4.140107 4.651108 4.587258 3.859702 23 C 4.749010 5.598099 6.322293 6.625523 6.125576 24 C 4.816310 5.540937 5.958099 6.140063 5.726260 25 C 6.051625 6.590461 6.814170 7.020178 6.768535 26 C 7.167239 7.706623 8.040041 8.342140 8.096229 27 C 8.355309 8.782845 8.981203 9.285569 9.141792 28 C 8.586378 8.895611 8.866481 9.092024 9.055678 29 C 7.689819 7.958130 7.780204 7.903393 7.898029 30 C 6.381946 6.755313 6.677872 6.777820 6.667282 31 C 9.942634 10.175467 10.060795 10.290243 10.328250 32 H 5.565085 6.211115 6.910002 6.552795 5.720061 33 H 5.519542 6.128516 6.022495 4.935722 3.927310 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478509 4.389703 4.380084 3.703761 2.710574 37 H 5.578372 6.372520 7.184034 7.592909 7.136266 38 H 7.267380 7.897217 8.411195 8.766380 8.440127 39 H 9.239945 9.677489 9.946931 10.301754 10.149770 40 H 8.149392 8.314261 7.949671 7.997453 8.087830 41 H 5.790735 6.124597 5.892501 5.867671 5.777365 42 H 4.306616 5.248783 5.273360 4.272657 2.967532 43 H 4.679049 5.877253 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612344 2.217215 1.367414 0.000000 25 C 4.864267 3.588745 2.539755 1.475920 0.000000 26 C 6.093676 4.721355 3.029047 2.508472 1.400524 27 C 7.279200 5.973947 4.410346 3.779687 2.421918 28 C 7.450847 6.309428 5.209879 4.270527 2.794738 29 C 6.491343 5.521351 4.950591 3.765263 2.421938 30 C 5.131754 4.136494 3.768430 2.486132 1.399973 31 C 8.829010 7.727454 6.621133 5.705848 4.230073 32 H 6.300761 7.323043 9.049687 9.458536 10.885538 33 H 5.007839 6.460122 8.795754 8.607193 9.783367 34 H 2.958764 3.073016 4.309329 4.679888 6.007642 35 H 4.901597 5.297807 6.721011 6.270025 6.935821 36 H 1.085128 2.129158 4.479519 3.911486 4.949072 37 H 4.931959 3.482944 1.080086 2.211125 2.943507 38 H 6.288564 4.840782 2.737961 2.738085 2.162528 39 H 8.220285 6.865576 5.071769 4.653483 3.404588 40 H 6.952190 6.157077 5.889960 4.632744 3.404698 41 H 4.482523 3.743053 4.034682 2.678468 2.147337 42 H 2.758340 4.153782 6.486898 6.217226 7.368768 43 H 3.079318 4.114852 6.092296 6.150197 7.438018 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916810 13.233448 13.607429 12.724185 11.350940 33 H 11.054329 12.178783 12.173446 11.038313 9.790412 34 H 6.978878 8.239916 8.644886 7.892697 6.566166 35 H 8.115188 8.935398 8.728442 7.651892 6.682194 36 H 6.252245 7.321426 7.322294 6.251644 4.964253 37 H 2.923189 4.253367 5.283245 5.303816 4.304276 38 H 1.084307 2.131243 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157154 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610639 9.731582 9.776962 8.708717 7.441665 43 H 8.506156 9.732180 10.013883 9.130735 7.814742 31 32 33 34 35 31 C 0.000000 32 H 15.015931 0.000000 33 H 13.462135 4.166288 0.000000 34 H 10.032555 5.508600 6.080853 0.000000 35 H 9.832809 7.932009 7.018400 4.190830 0.000000 36 H 8.640116 6.871127 4.871154 3.968226 5.152901 37 H 6.623087 9.745344 9.773915 5.012573 7.523103 38 H 4.583197 11.782325 11.260460 6.919322 8.556576 39 H 2.675307 14.049688 13.151000 9.044121 9.888452 40 H 2.676166 13.188639 11.224804 8.475658 7.744155 41 H 4.596527 10.717801 8.918669 6.129697 5.927750 42 H 11.084958 5.195144 2.573225 4.783076 6.261051 43 H 11.377347 4.811194 3.529843 4.756752 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590220 2.280123 0.000000 39 H 8.311041 4.707125 2.454276 0.000000 40 H 6.582416 6.321478 4.956178 4.302434 0.000000 41 H 4.185707 4.775799 4.295743 4.955199 2.475998 42 H 2.492354 7.493151 8.823815 10.686759 8.987169 43 H 3.221967 6.970007 8.510214 10.583710 9.587376 41 42 43 41 H 0.000000 42 H 6.647942 0.000000 43 H 7.215602 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252963 0.0642918 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3161254378 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2819944146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2494. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 2247 2164. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2329 1632. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001668 -0.000000299 0.000000102 2 9 -0.000000228 -0.000002516 -0.000000189 3 9 -0.000001298 0.000001168 -0.000000070 4 8 0.000001523 0.000000595 0.000000162 5 1 0.000001705 0.000000658 0.000000143 6 7 0.000000388 0.000001887 0.000000127 7 7 0.000001260 0.000001388 0.000000159 8 7 0.000000578 0.000001808 0.000000221 9 7 -0.000000014 0.000000000 -0.000000012 10 7 -0.000001735 -0.000001514 -0.000000246 11 6 0.000001191 0.000001458 0.000000185 12 6 0.000000049 0.000002123 0.000000132 13 6 0.000000385 0.000001881 0.000000204 14 6 0.000000595 0.000001032 0.000000081 15 6 -0.000000323 -0.000000095 -0.000000012 16 6 0.000000198 -0.000000882 -0.000000035 17 6 -0.000000344 -0.000001583 -0.000000123 18 6 -0.000001582 -0.000001431 -0.000000200 19 6 -0.000001965 -0.000000304 -0.000000200 20 6 -0.000001103 0.000000083 0.000000043 21 6 0.000000018 0.000000648 0.000000010 22 6 0.000000530 0.000000147 0.000000036 23 6 0.000001431 -0.000000741 0.000000043 24 6 0.000000516 -0.000000443 0.000000009 25 6 0.000000022 -0.000000712 -0.000000013 26 6 0.000000592 -0.000001042 -0.000000033 27 6 0.000000130 -0.000001260 -0.000000096 28 6 -0.000000880 -0.000001096 -0.000000158 29 6 -0.000001434 -0.000000760 -0.000000150 30 6 -0.000000983 -0.000000562 -0.000000109 31 6 -0.000001359 -0.000001310 -0.000000143 32 1 0.000001707 0.000001137 0.000000203 33 1 -0.000000652 0.000002539 0.000000133 34 1 0.000000905 -0.000000992 -0.000000013 35 1 -0.000001939 -0.000002027 -0.000000283 36 1 -0.000000520 0.000001142 0.000000043 37 1 0.000001970 -0.000001088 0.000000070 38 1 0.000001352 -0.000001111 0.000000018 39 1 0.000000534 -0.000001504 -0.000000055 40 1 -0.000002205 -0.000000683 -0.000000202 41 1 -0.000001378 -0.000000299 -0.000000128 42 1 -0.000000295 0.000002180 0.000000125 43 1 0.000000990 0.000002378 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002539 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000033 Search for a local minimum. Step number 37 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 37 DE= -2.50D-11 DEPred=-2.74D-11 R= 9.14D-01 Trust test= 9.14D-01 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00171 0.00222 0.00367 0.00950 0.01088 Eigenvalues --- 0.01225 0.01480 0.01537 0.01559 0.01797 Eigenvalues --- 0.01865 0.01891 0.01915 0.02022 0.02086 Eigenvalues --- 0.02098 0.02124 0.02152 0.02159 0.02188 Eigenvalues --- 0.02196 0.02212 0.02221 0.02231 0.02350 Eigenvalues --- 0.02450 0.02470 0.02514 0.02533 0.02602 Eigenvalues --- 0.02844 0.03290 0.04346 0.05077 0.05342 Eigenvalues --- 0.05585 0.05762 0.06400 0.06554 0.06907 Eigenvalues --- 0.07655 0.08202 0.09142 0.09970 0.12116 Eigenvalues --- 0.13022 0.15085 0.15841 0.15897 0.15946 Eigenvalues --- 0.15985 0.16000 0.16004 0.16008 0.16114 Eigenvalues --- 0.16581 0.17620 0.17886 0.20387 0.20759 Eigenvalues --- 0.22002 0.22253 0.22835 0.22945 0.23775 Eigenvalues --- 0.23898 0.24101 0.24369 0.24490 0.24889 Eigenvalues --- 0.24998 0.25035 0.25378 0.25958 0.27925 Eigenvalues --- 0.29029 0.29774 0.30413 0.31060 0.32346 Eigenvalues --- 0.33265 0.33437 0.34323 0.34728 0.35007 Eigenvalues --- 0.35070 0.35122 0.35262 0.35366 0.35407 Eigenvalues --- 0.35434 0.35494 0.35623 0.35720 0.35779 Eigenvalues --- 0.35996 0.36068 0.36564 0.40207 0.40928 Eigenvalues --- 0.42042 0.42549 0.44199 0.45811 0.46388 Eigenvalues --- 0.46645 0.47831 0.48366 0.48802 0.49957 Eigenvalues --- 0.50490 0.51049 0.51360 0.52373 0.53246 Eigenvalues --- 0.55272 0.56397 0.56945 0.57932 0.60335 Eigenvalues --- 0.64390 0.68034 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.69374581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82033 0.17967 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 -0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 -0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 -0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 -0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 -0.00000 -0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 -0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 -0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 -0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 -0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 -0.00000 0.00000 0.00000 2.78908 R37 2.64661 -0.00000 -0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 -0.00000 0.00000 0.00000 2.64557 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 -0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 -0.00000 -0.00000 -0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 -0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 -0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 0.00000 0.00000 -0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27740 -0.00000 -0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 0.00000 -0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 -0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 -0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 0.00000 2.12386 A12 1.92645 0.00000 -0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 -0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 -0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87610 -0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 -0.00000 -0.00000 -0.00000 1.97533 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0.00000 -0.00000 -0.00000 2.12495 A41 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 -0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 -0.00000 0.00000 -0.00000 2.10335 A44 2.19285 -0.00000 -0.00000 0.00000 0.00000 2.19285 A45 2.02749 0.00000 -0.00000 -0.00000 -0.00000 2.02749 A46 2.13129 -0.00000 -0.00000 0.00000 0.00000 2.13129 A47 1.92781 0.00000 -0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19551 -0.00000 -0.00000 0.00000 0.00000 2.19552 A51 2.09532 0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 -0.00000 -0.00000 -0.00000 2.10251 A54 2.24875 0.00000 -0.00000 0.00000 0.00000 2.24875 A55 1.99692 -0.00000 -0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 -0.00000 -0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 -2.52965 D56 0.50617 -0.00000 -0.00000 0.00000 0.00000 0.50617 D57 1.20082 0.00000 -0.00000 0.00000 0.00000 1.20082 D58 -2.04655 0.00000 -0.00000 0.00000 0.00000 -2.04655 D59 -0.22919 0.00000 0.00000 -0.00000 0.00000 -0.22919 D60 -2.56898 0.00000 0.00000 -0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05778 D63 3.13068 0.00000 0.00000 0.00000 0.00000 3.13068 D64 -0.20536 -0.00000 -0.00000 0.00000 0.00000 -0.20536 D65 -0.02780 0.00000 -0.00000 0.00000 0.00000 -0.02780 D66 2.91935 -0.00000 -0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 -0.00000 -0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48987 0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 0.00000 -0.00000 0.00000 0.00000 -0.25570 D72 2.69896 0.00000 -0.00000 0.00000 -0.00000 2.69896 D73 2.78065 -0.00000 0.00000 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0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 -0.00000 -0.00000 -0.00000 -0.00000 3.13434 D94 -0.00618 -0.00000 -0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00686 -0.00000 -0.00000 0.00000 0.00000 -0.00686 D96 3.13581 0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00479 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 -0.00000 0.00000 0.00000 3.12465 D100 -0.01070 0.00000 -0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 -0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 -0.00000 0.00000 0.00000 3.13404 D104 -0.00422 -0.00000 -0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 -0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 -0.00000 -0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.477467D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708132 5.250726 7.303214 2 9 0 -1.091586 8.017534 3.885249 3 9 0 3.926361 9.708367 4.030396 4 8 0 3.114423 5.636632 4.849326 5 1 0 3.289018 5.419103 3.911987 6 7 0 5.231320 7.470078 0.931273 7 7 0 4.367595 6.040628 2.442202 8 7 0 4.965550 7.083305 3.066972 9 7 0 2.060533 7.508346 8.471416 10 7 0 -0.517508 9.401947 15.385847 11 6 0 4.550950 6.321915 1.164582 12 6 0 5.469495 7.922528 2.151270 13 6 0 4.957407 7.164329 4.517635 14 6 0 3.556742 6.923818 5.050510 15 6 0 2.444239 8.031713 4.946900 16 6 0 1.085434 7.559567 4.605765 17 6 0 0.142506 8.435645 4.209730 18 6 0 0.383117 9.855055 4.363989 19 6 0 1.672086 10.260699 4.334327 20 6 0 2.684719 9.396687 4.460494 21 6 0 3.107320 7.546311 6.302350 22 6 0 2.326287 6.878714 7.363705 23 6 0 1.051740 5.472436 8.871422 24 6 0 1.337762 6.723944 9.342317 25 6 0 0.940416 7.282699 10.649317 26 6 0 0.404854 6.470859 11.657066 27 6 0 0.026032 7.010870 12.875457 28 6 0 0.185191 8.382426 13.105084 29 6 0 0.725726 9.203174 12.109271 30 6 0 1.098953 8.652066 10.893499 31 6 0 -0.203405 8.946379 14.366488 32 1 0 4.180996 5.675226 0.382400 33 1 0 5.988420 8.832187 2.413354 34 1 0 0.853045 6.506356 4.692685 35 1 0 -0.451513 10.488820 4.658576 36 1 0 3.749375 8.320799 6.709089 37 1 0 0.490902 4.681426 9.347184 38 1 0 0.290010 5.404094 11.500400 39 1 0 -0.386389 6.375160 13.650514 40 1 0 0.849602 10.264965 12.289382 41 1 0 1.518007 9.281393 10.117657 42 1 0 5.348623 8.135666 4.806470 43 1 0 5.602514 6.381407 4.924230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213073 0.000000 3 F 5.958392 5.297148 0.000000 4 O 2.854495 4.928352 4.231892 0.000000 5 H 3.745392 5.093354 4.337973 0.977960 0.000000 6 N 7.611833 7.000344 4.039482 4.816006 4.106543 7 N 5.596974 5.982742 4.021114 2.743702 1.926108 8 N 5.649324 6.183144 2.983128 2.948952 2.508861 9 N 2.566268 5.588207 5.295665 4.211120 5.163574 10 N 9.354949 11.597842 12.197874 11.763791 12.728006 11 C 6.849223 6.489636 4.480074 4.013797 3.155278 12 C 6.915844 6.787009 3.016886 4.248669 3.757891 13 C 4.688188 6.141514 2.787936 2.416705 2.489206 14 C 3.360248 4.915385 2.988472 1.375851 1.905801 15 C 3.718595 3.691797 2.418230 2.488991 2.934353 16 C 3.604820 2.338439 3.608220 2.806029 3.149396 17 C 4.707922 1.342792 3.996190 4.132293 4.369063 18 C 5.620903 2.404251 3.561935 5.048829 5.322240 19 C 5.823694 3.587666 2.340770 4.871094 5.121904 20 C 5.120915 4.061213 1.350482 3.804451 4.060445 21 C 2.868652 4.867776 3.241464 2.399625 3.204975 22 C 1.742446 5.007837 4.655977 2.913078 3.869324 23 C 1.714434 5.994439 7.045715 4.523149 5.440979 24 C 2.542732 6.111850 6.619980 4.952347 5.915952 25 C 3.989324 7.100820 7.655707 6.409035 7.374316 26 C 4.705666 8.064284 9.002698 7.374485 8.331317 27 C 6.080910 9.115168 10.036142 8.708930 9.670811 28 C 6.766727 9.314971 9.904769 9.180268 10.145347 29 C 6.299615 8.505464 8.704453 8.434032 9.385367 30 C 4.983007 7.369984 7.497479 7.048900 7.999371 31 C 8.197662 10.559735 11.156630 10.608429 11.573041 32 H 7.361584 6.749554 5.444165 4.592657 3.649549 33 H 7.420138 7.277130 2.763078 4.940181 4.602371 34 H 3.020371 2.591756 4.487402 2.427919 2.779492 35 H 6.252663 2.667392 4.491046 6.024617 6.344367 36 H 3.734301 5.612571 3.021931 3.326654 4.056544 37 H 2.446133 6.592922 8.083362 5.293959 6.157514 38 H 4.432941 8.168807 9.356857 7.229673 8.159552 39 H 6.777875 9.927492 11.056977 9.500632 10.452825 40 H 7.123309 8.913395 8.831030 9.050155 9.980674 41 H 4.919707 6.873880 6.560276 6.602131 7.520911 42 H 5.273498 6.506835 2.257988 3.352411 3.524456 43 H 4.701511 6.969029 3.831069 2.598248 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179798 6.620283 6.150431 0.000000 10 N 15.675326 14.237298 13.681912 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810226 15.408448 12 C 1.322811 2.200085 1.340435 7.192831 14.600922 13 C 3.609778 2.432695 1.452947 4.913513 12.373345 14 C 4.480036 2.870675 2.438155 3.779274 11.382435 15 C 4.920214 3.733260 3.284908 3.583763 10.937143 16 C 5.540601 4.214352 4.201192 3.987066 11.053233 17 C 6.129977 5.168331 5.137750 4.764523 11.237213 18 C 6.401306 5.841163 5.510313 5.019136 11.067872 19 C 5.660079 5.353029 4.748572 4.984159 11.299021 20 C 4.759453 4.262477 3.534944 4.476934 11.384974 21 C 5.776301 4.330834 3.759663 2.408745 9.954531 22 C 7.082732 5.393562 5.046730 1.301571 8.877423 23 C 9.192683 7.256212 7.183624 2.307076 7.767968 24 C 9.298504 7.566928 7.257407 1.377009 6.865711 25 C 10.624845 8.980258 8.586817 2.459438 5.389942 26 C 11.804060 10.040027 9.744986 3.737114 4.831753 27 C 13.037232 11.342105 10.982280 4.876705 3.509237 28 C 13.209749 11.690748 11.193894 5.074624 2.595205 29 C 12.175862 10.803570 10.209463 4.229438 3.510142 30 C 10.849862 9.430168 8.869392 2.845913 4.832852 31 C 14.567796 13.096794 12.564561 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560892 16.157593 33 H 2.150605 3.228112 2.128866 7.340366 14.523681 34 H 5.852031 4.199243 4.459654 4.091555 11.162732 35 H 7.436409 6.922610 6.593581 5.452646 10.782393 36 H 6.025200 4.877263 4.034289 2.572560 9.729404 37 H 10.053641 8.034610 8.076668 3.349953 7.730826 38 H 11.848683 9.954036 9.787908 4.091134 5.633082 39 H 13.947637 12.179430 11.880912 5.839058 3.491420 40 H 12.490695 11.277777 10.588524 4.862321 3.493120 41 H 10.072695 8.805414 8.150417 2.479544 5.649043 42 H 3.933690 3.307774 2.068831 4.963557 12.162984 43 H 4.155321 2.793137 2.085136 5.137913 12.490947 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614089 1.517783 0.000000 15 C 4.654844 4.120636 2.693073 1.573477 0.000000 16 C 5.038187 5.037487 3.893091 2.590239 1.478392 17 C 5.759789 5.733878 4.989421 3.827472 2.450419 18 C 6.331676 5.873843 5.309214 4.374398 2.812932 19 C 5.818004 4.965189 4.518236 3.898670 2.437180 20 C 4.878533 3.906487 3.186189 2.687680 1.468869 21 C 5.475389 4.790916 2.598835 1.468531 1.585098 22 C 6.609711 6.175660 3.886449 2.620482 2.680348 23 C 8.506555 8.407137 6.088695 4.793841 4.887824 24 C 8.795542 8.379677 6.047589 4.835642 4.717440 25 C 10.194080 9.650842 7.331286 6.190363 5.944751 26 C 11.282931 10.868215 8.495771 7.333904 7.184823 27 C 12.573549 12.061119 9.705421 8.585062 8.351758 28 C 12.879486 12.170515 9.899601 8.852743 8.472442 29 C 11.946557 11.104287 8.927315 7.939535 7.458228 30 C 10.582898 9.801043 7.599518 6.570243 6.128350 31 C 14.275224 13.507095 11.260976 10.247775 9.827271 32 H 1.080222 3.136796 4.463229 4.872363 5.422547 33 H 3.150749 1.079561 2.876237 4.063191 4.429541 34 H 5.114298 5.456734 4.160453 2.759038 2.218837 35 H 7.388893 6.923205 6.350475 5.378565 3.808659 36 H 5.948077 4.887857 2.756671 2.177050 2.211845 37 H 9.280634 9.331254 7.031289 5.734902 5.865360 38 H 11.217270 10.980702 8.581494 7.387976 7.381968 39 H 13.426789 12.996859 10.610769 9.476781 9.301049 40 H 12.369673 11.384715 9.321376 8.419806 7.838515 41 H 9.905292 8.995782 6.904468 5.948998 5.399660 42 H 4.146001 2.666482 1.086265 2.176918 2.909635 43 H 3.904392 3.175226 1.092908 2.120221 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337109 0.000000 21 C 2.639431 3.736321 4.063106 3.647042 2.644791 22 C 3.099920 4.140107 4.651109 4.587258 3.859702 23 C 4.749009 5.598097 6.322291 6.625521 6.125574 24 C 4.816312 5.540939 5.958100 6.140063 5.726260 25 C 6.051628 6.590465 6.814173 7.020180 6.768536 26 C 7.167239 7.706622 8.040039 8.342138 8.096228 27 C 8.355309 8.782845 8.981201 9.285568 9.141791 28 C 8.586382 8.895616 8.866485 9.092026 9.055679 29 C 7.689826 7.958140 7.780214 7.903398 7.898031 30 C 6.381954 6.755324 6.677882 6.777826 6.667284 31 C 9.942638 10.175472 10.060799 10.290245 10.328251 32 H 5.565075 6.211100 6.909986 6.552780 5.720049 33 H 5.519556 6.128533 6.022512 4.935740 3.927325 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478508 4.389702 4.380083 3.703760 2.710573 37 H 5.578370 6.372517 7.184030 7.592905 7.136264 38 H 7.267376 7.897210 8.411188 8.766376 8.440125 39 H 9.239944 9.677485 9.946927 10.301750 10.149768 40 H 8.149402 8.314275 7.949685 7.997462 8.087833 41 H 5.790747 6.124614 5.892517 5.867681 5.777370 42 H 4.306617 5.248785 5.273362 4.272659 2.967534 43 H 4.679048 5.877252 6.294617 5.553842 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093677 4.721356 3.029047 2.508472 1.400524 27 C 7.279201 5.973948 4.410346 3.779687 2.421918 28 C 7.450847 6.309428 5.209880 4.270527 2.794738 29 C 6.491341 5.521351 4.950592 3.765263 2.421938 30 C 5.131752 4.136493 3.768431 2.486132 1.399973 31 C 8.829009 7.727454 6.621134 5.705848 4.230073 32 H 6.300758 7.323042 9.049689 9.458536 10.885537 33 H 5.007845 6.460128 8.795760 8.607198 9.783371 34 H 2.958764 3.073018 4.309329 4.679890 6.007646 35 H 4.901596 5.297807 6.721008 6.270026 6.935824 36 H 1.085128 2.129157 4.479519 3.911485 4.949071 37 H 4.931959 3.482944 1.080086 2.211125 2.943507 38 H 6.288566 4.840783 2.737961 2.738085 2.162528 39 H 8.220286 6.865577 5.071769 4.653483 3.404588 40 H 6.952188 6.157076 5.889961 4.632744 3.404698 41 H 4.482521 3.743052 4.034682 2.678468 2.147337 42 H 2.758340 4.153781 6.486898 6.217225 7.368766 43 H 3.079319 4.114853 6.092298 6.150198 7.438018 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916811 13.233448 13.607428 12.724182 11.350937 33 H 11.054334 12.178788 12.173449 11.038314 9.790414 34 H 6.978878 8.239917 8.644890 7.892705 6.566174 35 H 8.115185 8.935396 8.728447 7.651904 6.682206 36 H 6.252246 7.321427 7.322292 6.251640 4.964249 37 H 2.923189 4.253366 5.283245 5.303817 4.304277 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610639 9.731582 9.776959 8.708711 7.441660 43 H 8.506160 9.732183 10.013883 9.130731 7.814738 31 32 33 34 35 31 C 0.000000 32 H 15.015929 0.000000 33 H 13.462138 4.166288 0.000000 34 H 10.032560 5.508593 6.080865 0.000000 35 H 9.832814 7.931992 7.018418 4.190829 0.000000 36 H 8.640115 6.871124 4.871158 3.968226 5.152900 37 H 6.623088 9.745347 9.773921 5.012572 7.523098 38 H 4.583197 11.782326 11.260467 6.919319 8.556568 39 H 2.675307 14.049689 13.151005 9.044120 9.888447 40 H 2.676166 13.188635 11.224804 8.475668 7.744173 41 H 4.596527 10.717797 8.918669 6.129708 5.927770 42 H 11.084955 5.195143 2.573225 4.783077 6.261053 43 H 11.377346 4.811198 3.529837 4.756751 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590223 2.280120 0.000000 39 H 8.311043 4.707125 2.454276 0.000000 40 H 6.582411 6.321479 4.956178 4.302434 0.000000 41 H 4.185700 4.775801 4.295743 4.955199 2.475998 42 H 2.492354 7.493151 8.823818 10.686761 8.987162 43 H 3.221969 6.970009 8.510221 10.583715 9.587369 41 42 43 41 H 0.000000 42 H 6.647933 0.000000 43 H 7.215594 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252963 0.0642918 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3161810304 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2820500046 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000010 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1951 32. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 2253 2162. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001663 -0.000000328 0.000000083 2 9 -0.000000163 -0.000002499 -0.000000196 3 9 -0.000001355 0.000001156 -0.000000011 4 8 0.000001546 0.000000574 0.000000134 5 1 0.000001705 0.000000662 0.000000183 6 7 0.000000351 0.000001981 0.000000166 7 7 0.000001513 0.000001259 0.000000153 8 7 0.000000546 0.000001875 0.000000186 9 7 -0.000000023 0.000000022 0.000000003 10 7 -0.000001699 -0.000001528 -0.000000259 11 6 0.000001184 0.000001379 0.000000233 12 6 -0.000000090 0.000002187 0.000000120 13 6 0.000000415 0.000001907 0.000000145 14 6 0.000000531 0.000000867 0.000000100 15 6 -0.000000243 0.000000129 0.000000032 16 6 0.000000122 -0.000000860 -0.000000046 17 6 -0.000000459 -0.000001667 -0.000000139 18 6 -0.000001504 -0.000001348 -0.000000188 19 6 -0.000001771 -0.000000487 -0.000000157 20 6 -0.000001242 0.000000193 -0.000000086 21 6 0.000000130 0.000000668 -0.000000012 22 6 0.000000453 0.000000132 0.000000057 23 6 0.000001434 -0.000000696 0.000000027 24 6 0.000000498 -0.000000466 0.000000013 25 6 0.000000018 -0.000000696 -0.000000036 26 6 0.000000590 -0.000001024 -0.000000079 27 6 0.000000120 -0.000001334 -0.000000068 28 6 -0.000000845 -0.000001155 -0.000000225 29 6 -0.000001398 -0.000000702 -0.000000238 30 6 -0.000000976 -0.000000601 -0.000000124 31 6 -0.000001432 -0.000001252 0.000000010 32 1 0.000001735 0.000001106 0.000000200 33 1 -0.000000709 0.000002556 0.000000144 34 1 0.000000892 -0.000001053 -0.000000016 35 1 -0.000001983 -0.000002006 -0.000000287 36 1 -0.000000524 0.000001128 0.000000057 37 1 0.000001986 -0.000001074 0.000000066 38 1 0.000001365 -0.000001109 0.000000031 39 1 0.000000553 -0.000001495 -0.000000041 40 1 -0.000002212 -0.000000670 -0.000000188 41 1 -0.000001400 -0.000000304 -0.000000120 42 1 -0.000000299 0.000002191 0.000000133 43 1 0.000000977 0.000002385 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002556 RMS 0.000001008 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 0.000000053 Search for a local minimum. Step number 38 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 38 DE= -1.36D-11 DEPred=-1.48D-12 R= 9.23D+00 Trust test= 9.23D+00 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00164 0.00236 0.00343 0.00941 0.01103 Eigenvalues --- 0.01240 0.01488 0.01500 0.01575 0.01796 Eigenvalues --- 0.01864 0.01880 0.01916 0.02023 0.02088 Eigenvalues --- 0.02098 0.02140 0.02153 0.02159 0.02189 Eigenvalues --- 0.02197 0.02212 0.02221 0.02237 0.02360 Eigenvalues --- 0.02448 0.02480 0.02501 0.02526 0.02595 Eigenvalues --- 0.02828 0.03284 0.04481 0.05093 0.05297 Eigenvalues --- 0.05579 0.05823 0.06493 0.06643 0.06928 Eigenvalues --- 0.07719 0.08211 0.09125 0.10071 0.12163 Eigenvalues --- 0.12865 0.15113 0.15808 0.15878 0.15948 Eigenvalues --- 0.15987 0.16001 0.16005 0.16009 0.16114 Eigenvalues --- 0.16645 0.17667 0.17891 0.20376 0.20768 Eigenvalues --- 0.21981 0.22339 0.22788 0.22939 0.23744 Eigenvalues --- 0.23908 0.24099 0.24373 0.24515 0.24901 Eigenvalues --- 0.24989 0.25059 0.25301 0.25965 0.28058 Eigenvalues --- 0.29018 0.29796 0.30444 0.31026 0.32336 Eigenvalues --- 0.32921 0.33297 0.34329 0.34763 0.34995 Eigenvalues --- 0.35080 0.35125 0.35266 0.35356 0.35392 Eigenvalues --- 0.35429 0.35490 0.35597 0.35662 0.35770 Eigenvalues --- 0.35983 0.36070 0.36319 0.40113 0.41014 Eigenvalues --- 0.42038 0.42542 0.43957 0.45806 0.46443 Eigenvalues --- 0.46647 0.47847 0.48222 0.48849 0.50001 Eigenvalues --- 0.50325 0.51065 0.51380 0.52430 0.53191 Eigenvalues --- 0.55249 0.56366 0.56860 0.57958 0.60385 Eigenvalues --- 0.64421 0.67407 1.28327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.97301116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63818593D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79375 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64390 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 -0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00623 0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 0.00000 0.00000 -0.00000 -0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 -0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 -0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A31 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 -0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A37 2.03795 -0.00000 0.00000 0.00000 0.00000 2.03796 A38 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 0.00000 0.00000 -0.00000 -0.00000 2.16806 A40 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A41 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 -0.00000 0.00000 -0.00000 -0.00000 2.11427 A43 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13129 0.00000 0.00000 0.00000 0.00000 2.13129 A47 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24875 -0.00000 0.00000 -0.00000 -0.00000 2.24875 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 0.00000 0.00000 -0.00000 -0.00000 2.10230 A63 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09669 A68 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D3 -0.00817 0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12271 0.00000 0.00000 0.00000 0.00000 3.12271 D5 -0.84999 0.00000 0.00000 0.00002 0.00002 -0.84997 D6 1.68290 -0.00000 0.00000 0.00002 0.00002 1.68293 D7 2.90549 0.00000 0.00000 0.00002 0.00002 2.90551 D8 -0.00802 0.00000 0.00000 -0.00000 -0.00000 -0.00802 D9 3.13431 0.00000 0.00000 0.00000 0.00000 3.13432 D10 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00711 D11 -3.13171 0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D13 3.11875 0.00000 0.00000 -0.00001 -0.00001 3.11875 D14 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13679 -0.00000 0.00000 -0.00000 -0.00000 -3.13679 D16 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D17 3.13467 -0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 0.00001 0.00001 -3.12068 D19 0.01825 -0.00000 0.00000 0.00001 0.00001 0.01827 D20 -0.84109 -0.00000 0.00000 -0.00004 -0.00004 -0.84113 D21 -2.99359 -0.00000 0.00000 -0.00004 -0.00004 -2.99363 D22 1.21647 -0.00000 0.00000 -0.00004 -0.00004 1.21643 D23 2.27307 -0.00000 0.00000 -0.00005 -0.00005 2.27301 D24 0.12057 -0.00000 0.00000 -0.00005 -0.00005 0.12051 D25 -1.95256 -0.00000 0.00000 -0.00005 -0.00005 -1.95261 D26 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D27 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D28 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D29 -3.13511 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D30 1.17441 -0.00000 0.00000 -0.00001 -0.00001 1.17440 D31 -1.31616 -0.00000 0.00000 -0.00001 -0.00001 -1.31616 D32 -2.62172 0.00000 0.00000 -0.00001 -0.00001 -2.62173 D33 -2.99869 -0.00000 0.00000 -0.00001 -0.00001 -2.99869 D34 0.79394 -0.00000 0.00000 -0.00001 -0.00001 0.79393 D35 -0.51163 0.00000 0.00000 -0.00001 -0.00001 -0.51164 D36 -0.90097 -0.00000 0.00000 -0.00001 -0.00001 -0.90097 D37 2.89166 -0.00000 0.00000 -0.00001 -0.00001 2.89165 D38 1.58609 0.00000 0.00000 -0.00000 -0.00000 1.58608 D39 -0.03361 -0.00000 0.00000 -0.00000 -0.00000 -0.03361 D40 -2.58404 -0.00000 0.00000 -0.00001 -0.00001 -2.58405 D41 2.44633 0.00000 0.00000 -0.00000 -0.00000 2.44632 D42 -0.10411 0.00000 0.00000 -0.00001 -0.00001 -0.10411 D43 0.07994 -0.00000 0.00000 0.00000 0.00000 0.07994 D44 2.67474 -0.00000 0.00000 0.00000 0.00000 2.67474 D45 -2.39599 -0.00000 0.00000 0.00000 0.00000 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 0.00000 0.00000 0.00000 0.00000 -2.88748 D48 0.27080 0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26608 0.00000 0.00000 0.00001 0.00001 -0.26607 D50 2.89221 -0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 -0.00000 0.00000 0.00001 0.00001 2.29320 D52 -0.83170 -0.00000 0.00000 0.00000 0.00000 -0.83170 D53 0.04288 0.00000 0.00000 -0.00001 -0.00001 0.04286 D54 3.07869 0.00000 0.00000 -0.00000 -0.00000 3.07869 D55 -2.52965 -0.00000 0.00000 -0.00001 -0.00001 -2.52966 D56 0.50617 0.00000 0.00000 -0.00001 -0.00001 0.50616 D57 1.20082 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04655 -0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22919 0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 0.00000 0.00000 -0.00000 -0.00000 -0.05778 D63 3.13068 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20536 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02780 D66 2.91935 0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48987 0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69896 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00001 0.00001 2.78066 D74 -0.25188 -0.00000 0.00000 0.00000 0.00000 -0.25187 D75 -0.06321 -0.00000 0.00000 -0.00001 -0.00001 -0.06322 D76 3.06198 -0.00000 0.00000 -0.00001 -0.00001 3.06197 D77 1.27099 0.00000 0.00000 -0.00001 -0.00001 1.27098 D78 -1.88701 -0.00000 0.00000 -0.00001 -0.00001 -1.88702 D79 -2.67950 -0.00000 0.00000 -0.00001 -0.00001 -2.67951 D80 0.44569 -0.00000 0.00000 -0.00001 -0.00001 0.44568 D81 0.00795 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D83 -3.12178 -0.00000 0.00000 -0.00000 -0.00000 -3.12178 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95341 0.00000 0.00000 0.00001 0.00001 -2.95340 D86 0.18859 0.00000 0.00000 0.00001 0.00001 0.18860 D87 0.19852 0.00000 0.00000 0.00001 0.00001 0.19854 D88 -2.94266 0.00000 0.00000 0.00001 0.00001 -2.94265 D89 -3.13236 -0.00000 0.00000 -0.00000 -0.00000 -3.13236 D90 0.02159 -0.00000 0.00000 -0.00000 -0.00000 0.02159 D91 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13434 D94 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D95 -0.00686 0.00000 0.00000 0.00000 0.00000 -0.00686 D96 3.13581 -0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.682018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708099 5.250739 7.303201 2 9 0 -1.091579 8.017541 3.885203 3 9 0 3.926369 9.708379 4.030421 4 8 0 3.114418 5.636638 4.849327 5 1 0 3.289036 5.419097 3.911995 6 7 0 5.231299 7.470072 0.931281 7 7 0 4.367649 6.040589 2.442222 8 7 0 4.965557 7.083299 3.066983 9 7 0 2.060521 7.508350 8.471414 10 7 0 -0.517461 9.401928 15.385873 11 6 0 4.550985 6.321877 1.164599 12 6 0 5.469457 7.922541 2.151273 13 6 0 4.957406 7.164333 4.517645 14 6 0 3.556737 6.923823 5.050512 15 6 0 2.444234 8.031720 4.946894 16 6 0 1.085433 7.559575 4.605746 17 6 0 0.142510 8.435653 4.209698 18 6 0 0.383119 9.855062 4.363958 19 6 0 1.672088 10.260709 4.334313 20 6 0 2.684719 9.396696 4.460494 21 6 0 3.107307 7.546317 6.302348 22 6 0 2.326268 6.878721 7.363699 23 6 0 1.051711 5.472446 8.871411 24 6 0 1.337745 6.723949 9.342313 25 6 0 0.940409 7.282699 10.649318 26 6 0 0.404857 6.470856 11.657069 27 6 0 0.026048 7.010862 12.875466 28 6 0 0.185210 8.382417 13.105097 29 6 0 0.725735 9.203169 12.109282 30 6 0 1.098949 8.652065 10.893504 31 6 0 -0.203371 8.946364 14.366508 32 1 0 4.181059 5.675166 0.382423 33 1 0 5.988340 8.832226 2.413350 34 1 0 0.853042 6.506364 4.692664 35 1 0 -0.451516 10.488827 4.658531 36 1 0 3.749359 8.320805 6.709090 37 1 0 0.490867 4.681439 9.347170 38 1 0 0.290013 5.404091 11.500400 39 1 0 -0.386364 6.375148 13.650524 40 1 0 0.849613 10.264958 12.289396 41 1 0 1.517996 9.281396 10.117660 42 1 0 5.348617 8.135673 4.806476 43 1 0 5.602511 6.381415 4.924248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213070 0.000000 3 F 5.958386 5.297152 0.000000 4 O 2.854496 4.928351 4.231896 0.000000 5 H 3.745394 5.093369 4.337990 0.977960 0.000000 6 N 7.611816 7.000297 4.039497 4.815989 4.106524 7 N 5.596980 5.982784 4.021168 2.743705 1.926108 8 N 5.649323 6.183137 2.983149 2.948948 2.508852 9 N 2.566268 5.588233 5.295652 4.211118 5.163577 10 N 9.354950 11.597912 12.197861 11.763790 12.728010 11 C 6.849216 6.489644 4.480120 4.013788 3.155268 12 C 6.915829 6.786952 3.016876 4.248653 3.757873 13 C 4.688193 6.141511 2.787938 2.416706 2.489200 14 C 3.360249 4.915384 2.988473 1.375851 1.905803 15 C 3.718593 3.691796 2.418229 2.488992 2.934366 16 C 3.604816 2.338439 3.608223 2.806029 3.149413 17 C 4.707919 1.342792 3.996193 4.132293 4.369080 18 C 5.620900 2.404251 3.561935 5.048829 5.322256 19 C 5.823692 3.587667 2.340769 4.871097 5.121922 20 C 5.120910 4.061213 1.350483 3.804453 4.060461 21 C 2.868652 4.867780 3.241455 2.399624 3.204977 22 C 1.742446 5.007847 4.655967 2.913077 3.869326 23 C 1.714434 5.994454 7.045706 4.523149 5.440981 24 C 2.542732 6.111877 6.619969 4.952346 5.915955 25 C 3.989324 7.100861 7.655695 6.409034 7.374319 26 C 4.705666 8.064332 9.002686 7.374482 8.331317 27 C 6.080910 9.115225 10.036130 8.708928 9.670812 28 C 6.766728 9.315030 9.904756 9.180267 10.145350 29 C 6.299615 8.505517 8.704440 8.434031 9.385372 30 C 4.983007 7.370028 7.497466 7.048900 7.999377 31 C 8.197662 10.559800 11.156617 10.608428 11.573044 32 H 7.361578 6.749585 5.444223 4.592651 3.649542 33 H 7.420118 7.277040 2.763022 4.940161 4.602351 34 H 3.020367 2.591756 4.487405 2.427918 2.779506 35 H 6.252662 2.667391 4.491046 6.024618 6.344384 36 H 3.734303 5.612574 3.021914 3.326653 4.056544 37 H 2.446133 6.592935 8.083354 5.293960 6.157517 38 H 4.432941 8.168852 9.356846 7.229669 8.159550 39 H 6.777875 9.927552 11.056965 9.500629 10.452825 40 H 7.123309 8.913449 8.831017 9.050155 9.980681 41 H 4.919706 6.873917 6.560263 6.602132 7.520918 42 H 5.273504 6.506829 2.257977 3.352411 3.524452 43 H 4.701520 6.969029 3.831067 2.598252 2.702384 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179786 6.620296 6.150429 0.000000 10 N 15.675316 14.237310 13.681907 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408455 12 C 1.322811 2.200085 1.340435 7.192814 14.600904 13 C 3.609778 2.432693 1.452946 4.913510 12.373333 14 C 4.480024 2.870690 2.438154 3.779273 11.382433 15 C 4.920196 3.733298 3.284911 3.583768 10.937156 16 C 5.540569 4.214392 4.201190 3.987080 11.053265 17 C 6.129938 5.168375 5.137747 4.764544 11.237265 18 C 6.401274 5.841212 5.510314 5.019157 11.067926 19 C 5.660059 5.353081 4.748579 4.984171 11.299053 20 C 4.759443 4.262526 3.534955 4.476935 11.384985 21 C 5.776290 4.330849 3.759664 2.408744 9.954529 22 C 7.082719 5.393574 5.046729 1.301571 8.877423 23 C 9.192667 7.256218 7.183622 2.307076 7.767969 24 C 9.298490 7.566938 7.257404 1.377009 6.865711 25 C 10.624833 8.980269 8.586814 2.459437 5.389942 26 C 11.804046 10.040032 9.744980 3.737113 4.831753 27 C 13.037218 11.342112 10.982273 4.876704 3.509237 28 C 13.209738 11.690760 11.193890 5.074623 2.595205 29 C 12.175854 10.803587 10.209462 4.229438 3.510142 30 C 10.849853 9.430184 8.869392 2.845914 4.832852 31 C 14.567786 13.096807 12.564557 6.476513 1.159869 32 H 2.150799 2.100267 3.131316 8.560901 16.157610 33 H 2.150605 3.228113 2.128866 7.340338 14.523649 34 H 5.851997 4.199273 4.459649 4.091569 11.162764 35 H 7.436374 6.922659 6.593583 5.452674 10.782465 36 H 6.025195 4.877278 4.034291 2.572556 9.729396 37 H 10.053624 8.034615 8.076666 3.349953 7.730827 38 H 11.848665 9.954036 9.787900 4.091132 5.633082 39 H 13.947622 12.179434 11.880904 5.839056 3.491420 40 H 12.490690 11.277797 10.588525 4.862322 3.493120 41 H 10.072689 8.805436 8.150420 2.479546 5.649043 42 H 3.933691 3.307775 2.068832 4.963555 12.162973 43 H 4.155329 2.793117 2.085134 5.137904 12.490923 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056007 3.614073 1.517783 0.000000 15 C 4.654860 4.120606 2.693074 1.573479 0.000000 16 C 5.038198 5.037444 3.893090 2.590239 1.478391 17 C 5.759803 5.733826 4.989419 3.827472 2.450419 18 C 6.331698 5.873794 5.309213 4.374400 2.812932 19 C 5.818035 4.965149 4.518237 3.898673 2.437182 20 C 4.878563 3.906456 3.186191 2.687682 1.468869 21 C 5.475393 4.790900 2.598835 1.468530 1.585099 22 C 6.609711 6.175644 3.886449 2.620481 2.680349 23 C 8.506551 8.407122 6.088695 4.793841 4.887825 24 C 8.795543 8.379661 6.047586 4.835641 4.717445 25 C 10.194083 9.650825 7.331281 6.190362 5.944759 26 C 11.282929 10.868197 8.495762 7.333901 7.184831 27 C 12.573549 12.061101 9.705411 8.585059 8.351768 28 C 12.879492 12.170498 9.899592 8.852741 8.472453 29 C 11.946567 11.104271 8.927308 7.939535 7.458239 30 C 10.582907 9.801028 7.599514 6.570243 6.128359 31 C 14.275231 13.507078 11.260966 10.247773 9.827284 32 H 1.080222 3.136797 4.463227 4.872369 5.422574 33 H 3.150749 1.079561 2.876239 4.063167 4.429486 34 H 5.114299 5.456694 4.160451 2.759038 2.218836 35 H 7.388914 6.923156 6.350476 5.378568 3.808661 36 H 5.948084 4.887847 2.756671 2.177050 2.211845 37 H 9.280628 9.331239 7.031290 5.734903 5.865360 38 H 11.217263 10.980683 8.581485 7.387972 7.381974 39 H 13.426786 12.996840 10.610757 9.476777 9.301059 40 H 12.369686 11.384700 9.321370 8.419806 7.838527 41 H 9.905305 8.995768 6.904467 5.949000 5.399669 42 H 4.146003 2.666483 1.086265 2.176918 2.909634 43 H 3.904384 3.175242 1.092908 2.120222 3.563529 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777402 2.384527 1.351618 0.000000 20 C 2.440046 2.729346 2.348783 1.337110 0.000000 21 C 2.639433 3.736325 4.063110 3.647045 2.644789 22 C 3.099926 4.140116 4.651117 4.587262 3.859700 23 C 4.749015 5.598107 6.322299 6.625525 6.125572 24 C 4.816326 5.540961 5.958120 6.140075 5.726261 25 C 6.051648 6.590496 6.814204 7.020198 6.768540 26 C 7.167262 7.706658 8.040074 8.342158 8.096233 27 C 8.355336 8.782887 8.981243 9.285593 9.141798 28 C 8.586410 8.895661 8.866531 9.092054 9.055687 29 C 7.689852 7.958181 7.780256 7.903424 7.898039 30 C 6.381976 6.755358 6.677917 6.777846 6.667290 31 C 9.942669 10.175521 10.060850 10.290276 10.328261 32 H 5.565102 6.211136 6.910030 6.552830 5.720095 33 H 5.519487 6.128448 6.022423 4.935656 3.927256 34 H 1.082042 2.111934 3.397449 3.859321 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326851 36 H 3.478509 4.389705 4.380087 3.703761 2.710569 37 H 5.578375 6.372526 7.184037 7.592909 7.136261 38 H 7.267397 7.897243 8.411220 8.766394 8.440129 39 H 9.239971 9.677530 9.946970 10.301776 10.149776 40 H 8.149428 8.314317 7.949729 7.997488 8.087842 41 H 5.790765 6.124643 5.892548 5.867699 5.777375 42 H 4.306613 5.248780 5.273358 4.272656 2.967531 43 H 4.679049 5.877252 6.294618 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093675 4.721355 3.029047 2.508472 1.400524 27 C 7.279199 5.973947 4.410347 3.779687 2.421918 28 C 7.450846 6.309428 5.209880 4.270527 2.794738 29 C 6.491342 5.521351 4.950591 3.765263 2.421938 30 C 5.131753 4.136494 3.768430 2.486132 1.399973 31 C 8.829008 7.727454 6.621134 5.705848 4.230073 32 H 6.300767 7.323047 9.049687 9.458542 10.885546 33 H 5.007816 6.460102 8.795737 8.607171 9.783343 34 H 2.958766 3.073024 4.309337 4.679906 6.007667 35 H 4.901604 5.297819 6.721021 6.270054 6.935866 36 H 1.085128 2.129157 4.479518 3.911482 4.949066 37 H 4.931959 3.482944 1.080086 2.211125 2.943507 38 H 6.288563 4.840781 2.737963 2.738085 2.162527 39 H 8.220284 6.865576 5.071770 4.653483 3.404588 40 H 6.952189 6.157077 5.889960 4.632744 3.404698 41 H 4.482522 3.743053 4.034681 2.678467 2.147337 42 H 2.758341 4.153783 6.486900 6.217224 7.368762 43 H 3.079318 4.114851 6.092298 6.150191 7.438006 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425451 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916814 13.233455 13.607441 12.724201 11.350954 33 H 11.054306 12.178759 12.173418 11.038284 9.790384 34 H 6.978902 8.239945 8.644918 7.892730 6.566196 35 H 8.115232 8.935453 8.728509 7.651962 6.682254 36 H 6.252239 7.321419 7.322285 6.251634 4.964244 37 H 2.923191 4.253368 5.283245 5.303816 4.304275 38 H 1.084307 2.131243 3.384739 3.872155 3.401770 39 H 2.146872 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610633 9.731574 9.776951 8.708706 7.441656 43 H 8.506143 9.732163 10.013863 9.130714 7.814726 31 32 33 34 35 31 C 0.000000 32 H 15.015945 0.000000 33 H 13.462106 4.166288 0.000000 34 H 10.032590 5.508608 6.080805 0.000000 35 H 9.832883 7.932036 7.018327 4.190829 0.000000 36 H 8.640107 6.871135 4.871137 3.968227 5.152908 37 H 6.623089 9.745342 9.773899 5.012579 7.523109 38 H 4.583197 11.782323 11.260441 6.919341 8.556610 39 H 2.675307 14.049692 13.150977 9.044148 9.888506 40 H 2.676166 13.188659 11.224773 8.475694 7.744233 41 H 4.596527 10.717819 8.918639 6.129726 5.927812 42 H 11.084945 5.195146 2.573225 4.783074 6.261052 43 H 11.377324 4.811184 3.529866 4.756753 7.320703 36 37 38 39 40 36 H 0.000000 37 H 5.551776 0.000000 38 H 6.590216 2.280125 0.000000 39 H 8.311035 4.707127 2.454276 0.000000 40 H 6.582406 6.321478 4.956178 4.302434 0.000000 41 H 4.185697 4.775798 4.295743 4.955199 2.475998 42 H 2.492357 7.493155 8.823811 10.686751 8.987156 43 H 3.221967 6.970011 8.510204 10.583693 9.587353 41 42 43 41 H 0.000000 42 H 6.647933 0.000000 43 H 7.215586 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252951 0.0642917 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3153503222 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2812193175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000044 0.000030 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3259 3178. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1804 1312. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001710 -0.000000223 0.000000075 2 9 -0.000000208 -0.000002535 -0.000000198 3 9 -0.000001438 0.000001118 -0.000000031 4 8 0.000001510 0.000000603 0.000000140 5 1 0.000001754 0.000000660 0.000000162 6 7 0.000000404 0.000001841 0.000000190 7 7 0.000001097 0.000001455 0.000000284 8 7 0.000000471 0.000001744 0.000000071 9 7 0.000000033 -0.000000044 -0.000000025 10 7 -0.000001733 -0.000001539 -0.000000266 11 6 0.000001380 0.000001508 0.000000114 12 6 0.000000121 0.000002126 0.000000148 13 6 0.000000430 0.000001899 0.000000248 14 6 0.000000525 0.000000924 0.000000133 15 6 -0.000000075 0.000000071 0.000000144 16 6 0.000000133 -0.000000945 -0.000000124 17 6 -0.000000381 -0.000001519 -0.000000122 18 6 -0.000001488 -0.000001450 -0.000000257 19 6 -0.000001906 -0.000000591 -0.000000125 20 6 -0.000001121 0.000000375 -0.000000105 21 6 -0.000000085 0.000000663 0.000000014 22 6 0.000000519 0.000000147 0.000000068 23 6 0.000001421 -0.000000720 0.000000136 24 6 0.000000485 -0.000000493 -0.000000035 25 6 0.000000049 -0.000000695 -0.000000032 26 6 0.000000559 -0.000001007 0.000000016 27 6 0.000000118 -0.000001216 -0.000000138 28 6 -0.000000891 -0.000001122 -0.000000128 29 6 -0.000001399 -0.000000848 -0.000000111 30 6 -0.000000967 -0.000000535 -0.000000102 31 6 -0.000001334 -0.000001289 -0.000000189 32 1 0.000001663 0.000001150 0.000000187 33 1 -0.000000671 0.000002501 0.000000076 34 1 0.000000874 -0.000001074 0.000000001 35 1 -0.000001981 -0.000002002 -0.000000261 36 1 -0.000000501 0.000001126 0.000000047 37 1 0.000001949 -0.000001092 0.000000065 38 1 0.000001314 -0.000001141 -0.000000016 39 1 0.000000503 -0.000001495 -0.000000073 40 1 -0.000002186 -0.000000665 -0.000000191 41 1 -0.000001359 -0.000000304 -0.000000109 42 1 -0.000000255 0.000002236 0.000000116 43 1 0.000000956 0.000002396 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002535 RMS 0.000001004 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 39 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 39 DE= 4.55D-12 DEPred=-2.68D-11 R=-1.70D-01 Trust test=-1.70D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00156 0.00236 0.00277 0.00934 0.01097 Eigenvalues --- 0.01221 0.01480 0.01538 0.01579 0.01797 Eigenvalues --- 0.01862 0.01896 0.01946 0.02024 0.02092 Eigenvalues --- 0.02099 0.02130 0.02152 0.02159 0.02190 Eigenvalues --- 0.02195 0.02212 0.02220 0.02238 0.02362 Eigenvalues --- 0.02434 0.02484 0.02503 0.02532 0.02601 Eigenvalues --- 0.02821 0.03295 0.04649 0.05072 0.05311 Eigenvalues --- 0.05687 0.05846 0.06488 0.06630 0.06973 Eigenvalues --- 0.07640 0.08207 0.09166 0.09952 0.12122 Eigenvalues --- 0.13028 0.15348 0.15848 0.15932 0.15968 Eigenvalues --- 0.15988 0.16001 0.16006 0.16019 0.16115 Eigenvalues --- 0.16606 0.17675 0.17977 0.20397 0.20796 Eigenvalues --- 0.22002 0.22413 0.22845 0.22946 0.23765 Eigenvalues --- 0.23940 0.24159 0.24404 0.24565 0.24891 Eigenvalues --- 0.24995 0.25050 0.25450 0.25966 0.28083 Eigenvalues --- 0.29057 0.30140 0.30624 0.30999 0.32396 Eigenvalues --- 0.32970 0.33305 0.34418 0.34761 0.35004 Eigenvalues --- 0.35091 0.35121 0.35262 0.35365 0.35407 Eigenvalues --- 0.35438 0.35494 0.35648 0.35664 0.35771 Eigenvalues --- 0.35982 0.36073 0.36450 0.40303 0.40906 Eigenvalues --- 0.42039 0.42545 0.44225 0.45818 0.46579 Eigenvalues --- 0.46700 0.47905 0.48347 0.48998 0.50097 Eigenvalues --- 0.50824 0.51178 0.51430 0.52423 0.53237 Eigenvalues --- 0.55357 0.56438 0.56896 0.57953 0.60374 Eigenvalues --- 0.64400 0.67468 1.28424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-7.82232474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39970 0.60030 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 0.00000 2.53751 R4 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 -0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 0.00000 2.74567 R13 2.45961 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2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 0.00000 -0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 -0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 -0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 -0.00000 0.00000 2.08874 A65 2.09930 -0.00000 -0.00000 0.00000 -0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 0.00000 -0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 -0.00000 -0.00000 0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 -0.00000 0.00000 -0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 A77 3.14155 -0.00000 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0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 -0.00000 0.00000 0.00000 3.13434 D94 -0.00618 -0.00000 -0.00000 0.00000 -0.00000 -0.00618 D95 -0.00686 0.00000 -0.00000 0.00000 0.00000 -0.00686 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00479 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 0.00000 0.00000 0.00000 3.12465 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 -0.00000 0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 -0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 0.00000 0.00327 D106 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 -0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.503476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708095 5.250743 7.303200 2 9 0 -1.091584 8.017524 3.885201 3 9 0 3.926356 9.708377 4.030404 4 8 0 3.114423 5.636639 4.849330 5 1 0 3.289035 5.419100 3.911997 6 7 0 5.231320 7.470071 0.931284 7 7 0 4.367637 6.040604 2.442221 8 7 0 4.965559 7.083304 3.066984 9 7 0 2.060521 7.508352 8.471415 10 7 0 -0.517454 9.401927 15.385877 11 6 0 4.550986 6.321888 1.164599 12 6 0 5.469478 7.922537 2.151277 13 6 0 4.957405 7.164339 4.517647 14 6 0 3.556736 6.923826 5.050513 15 6 0 2.444230 8.031717 4.946891 16 6 0 1.085431 7.559566 4.605743 17 6 0 0.142503 8.435640 4.209696 18 6 0 0.383107 9.855051 4.363955 19 6 0 1.672075 10.260701 4.334307 20 6 0 2.684710 9.396692 4.460486 21 6 0 3.107302 7.546321 6.302347 22 6 0 2.326266 6.878724 7.363699 23 6 0 1.051708 5.472449 8.871411 24 6 0 1.337744 6.723951 9.342313 25 6 0 0.940411 7.282700 10.649319 26 6 0 0.404843 6.470860 11.657064 27 6 0 0.026035 7.010865 12.875462 28 6 0 0.185215 8.382417 13.105100 29 6 0 0.725755 9.203167 12.109291 30 6 0 1.098967 8.652064 10.893512 31 6 0 -0.203365 8.946364 14.366512 32 1 0 4.181053 5.675182 0.382421 33 1 0 5.988375 8.832214 2.413355 34 1 0 0.853044 6.506354 4.692660 35 1 0 -0.451529 10.488813 4.658531 36 1 0 3.749351 8.320812 6.709088 37 1 0 0.490864 4.681442 9.347169 38 1 0 0.289984 5.404097 11.500390 39 1 0 -0.386389 6.375154 13.650516 40 1 0 0.849647 10.264954 12.289410 41 1 0 1.518025 9.281392 10.117673 42 1 0 5.348614 8.135681 4.806478 43 1 0 5.602512 6.381424 4.924252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213060 0.000000 3 F 5.958387 5.297149 0.000000 4 O 2.854496 4.928352 4.231895 0.000000 5 H 3.745393 5.093363 4.337983 0.977960 0.000000 6 N 7.611822 7.000317 4.039492 4.815996 4.106532 7 N 5.596977 5.982766 4.021146 2.743704 1.926108 8 N 5.649325 6.183140 2.983141 2.948949 2.508855 9 N 2.566268 5.588236 5.295661 4.211118 5.163576 10 N 9.354950 11.597920 12.197874 11.763790 12.728009 11 C 6.849218 6.489641 4.480102 4.013792 3.155272 12 C 6.915836 6.786976 3.016881 4.248660 3.757880 13 C 4.688195 6.141512 2.787938 2.416706 2.489203 14 C 3.360250 4.915384 2.988473 1.375851 1.905802 15 C 3.718589 3.691797 2.418230 2.488991 2.934360 16 C 3.604810 2.338439 3.608221 2.806028 3.149405 17 C 4.707910 1.342792 3.996191 4.132293 4.369073 18 C 5.620890 2.404251 3.561935 5.048829 5.322250 19 C 5.823684 3.587666 2.340770 4.871095 5.121914 20 C 5.120907 4.061213 1.350483 3.804452 4.060454 21 C 2.868652 4.867779 3.241460 2.399624 3.204976 22 C 1.742446 5.007845 4.655973 2.913077 3.869325 23 C 1.714434 5.994447 7.045710 4.523149 5.440980 24 C 2.542732 6.111877 6.619977 4.952346 5.915954 25 C 3.989324 7.100864 7.655705 6.409034 7.374317 26 C 4.705666 8.064324 9.002695 7.374482 8.331316 27 C 6.080910 9.115219 10.036140 8.708928 9.670811 28 C 6.766728 9.315037 9.904767 9.180267 10.145349 29 C 6.299616 8.505535 8.704452 8.434031 9.385371 30 C 4.983008 7.370046 7.497478 7.048900 7.999376 31 C 8.197663 10.559808 11.156629 10.608428 11.573043 32 H 7.361579 6.749572 5.444200 4.592653 3.649545 33 H 7.420128 7.277078 2.763048 4.940170 4.602359 34 H 3.020362 2.591756 4.487402 2.427918 2.779498 35 H 6.252649 2.667392 4.491046 6.024617 6.344377 36 H 3.734303 5.612573 3.021922 3.326654 4.056544 37 H 2.446133 6.592927 8.083358 5.293960 6.157515 38 H 4.432941 8.168833 9.356854 7.229670 8.159549 39 H 6.777875 9.927540 11.056975 9.500629 10.452824 40 H 7.123310 8.913476 8.831030 9.050155 9.980680 41 H 4.919707 6.873946 6.560275 6.602132 7.520917 42 H 5.273506 6.506831 2.257982 3.352411 3.524454 43 H 4.701522 6.969029 3.831068 2.598250 2.702388 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179793 6.620291 6.150429 0.000000 10 N 15.675323 14.237305 13.681906 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408455 12 C 1.322811 2.200085 1.340435 7.192822 14.600911 13 C 3.609779 2.432694 1.452947 4.913508 12.373331 14 C 4.480029 2.870684 2.438155 3.779273 11.382433 15 C 4.920205 3.733282 3.284910 3.583771 10.937161 16 C 5.540583 4.214374 4.201190 3.987085 11.053273 17 C 6.129956 5.168357 5.137749 4.764547 11.237272 18 C 6.401292 5.841194 5.510315 5.019158 11.067931 19 C 5.660072 5.353061 4.748578 4.984173 11.299059 20 C 4.759450 4.262507 3.534952 4.476940 11.384992 21 C 5.776295 4.330843 3.759664 2.408744 9.954529 22 C 7.082725 5.393569 5.046729 1.301571 8.877423 23 C 9.192675 7.256216 7.183623 2.307076 7.767969 24 C 9.298497 7.566934 7.257405 1.377009 6.865711 25 C 10.624840 8.980264 8.586814 2.459437 5.389942 26 C 11.804053 10.040029 9.744983 3.737114 4.831753 27 C 13.037225 11.342108 10.982275 4.876705 3.509237 28 C 13.209745 11.690755 11.193889 5.074624 2.595205 29 C 12.175861 10.803580 10.209459 4.229437 3.510142 30 C 10.849859 9.430178 8.869390 2.845912 4.832852 31 C 14.567793 13.096801 12.564556 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560899 16.157608 33 H 2.150605 3.228113 2.128866 7.340350 14.523661 34 H 5.852009 4.199257 4.459649 4.091575 11.162773 35 H 7.436394 6.922640 6.593584 5.452671 10.782468 36 H 6.025199 4.877272 4.034291 2.572554 9.729394 37 H 10.053631 8.034612 8.076667 3.349953 7.730827 38 H 11.848673 9.954035 9.787904 4.091134 5.633082 39 H 13.947629 12.179432 11.880907 5.839057 3.491420 40 H 12.490695 11.277789 10.588520 4.862320 3.493120 41 H 10.072695 8.805427 8.150416 2.479544 5.649043 42 H 3.933691 3.307775 2.068832 4.963553 12.162970 43 H 4.155325 2.793126 2.085135 5.137902 12.490918 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056006 3.614080 1.517783 0.000000 15 C 4.654854 4.120619 2.693073 1.573477 0.000000 16 C 5.038193 5.037462 3.893090 2.590239 1.478392 17 C 5.759798 5.733849 4.989420 3.827472 2.450419 18 C 6.331693 5.873817 5.309214 4.374399 2.812932 19 C 5.818026 4.965169 4.518236 3.898671 2.437181 20 C 4.878553 3.906471 3.186190 2.687681 1.468869 21 C 5.475392 4.790908 2.598835 1.468530 1.585099 22 C 6.609712 6.175652 3.886448 2.620481 2.680349 23 C 8.506553 8.407129 6.088696 4.793842 4.887824 24 C 8.795544 8.379668 6.047586 4.835642 4.717447 25 C 10.194083 9.650833 7.331280 6.190362 5.944762 26 C 11.282930 10.868205 8.495764 7.333903 7.184831 27 C 12.573550 12.061109 9.705412 8.585060 8.351769 28 C 12.879492 12.170505 9.899589 8.852741 8.472457 29 C 11.946566 11.104277 8.927303 7.939534 7.458246 30 C 10.582906 9.801033 7.599508 6.570242 6.128366 31 C 14.275231 13.507085 11.260963 10.247773 9.827288 32 H 1.080222 3.136796 4.463228 4.872367 5.422563 33 H 3.150749 1.079561 2.876238 4.063178 4.429510 34 H 5.114295 5.456708 4.160451 2.759038 2.218837 35 H 7.388909 6.923180 6.350475 5.378566 3.808660 36 H 5.948082 4.887853 2.756672 2.177050 2.211845 37 H 9.280630 9.331246 7.031291 5.734903 5.865359 38 H 11.217266 10.980693 8.581490 7.387974 7.381972 39 H 13.426788 12.996849 10.610761 9.476779 9.301059 40 H 12.369685 11.384705 9.321362 8.419805 7.838535 41 H 9.905304 8.995773 6.904457 5.948998 5.399679 42 H 4.146002 2.666483 1.086265 2.176918 2.909634 43 H 3.904387 3.175235 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639433 3.736323 4.063107 3.647042 2.644789 22 C 3.099926 4.140114 4.651113 4.587260 3.859701 23 C 4.749013 5.598102 6.322293 6.625520 6.125572 24 C 4.816328 5.540961 5.958118 6.140073 5.726264 25 C 6.051653 6.590499 6.814204 7.020199 6.768545 26 C 7.167260 7.706652 8.040066 8.342154 8.096235 27 C 8.355336 8.782884 8.981238 9.285591 9.141801 28 C 8.586417 8.895667 8.866535 9.092058 9.055694 29 C 7.689865 7.958196 7.780269 7.903434 7.898048 30 C 6.381989 6.755373 6.677930 6.777856 6.667299 31 C 9.942676 10.175528 10.060855 10.290281 10.328268 32 H 5.565090 6.211122 6.910015 6.552813 5.720078 33 H 5.519516 6.128485 6.022463 4.935694 3.927287 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478510 4.389704 4.380084 3.703759 2.710570 37 H 5.578372 6.372518 7.184028 7.592903 7.136260 38 H 7.267389 7.897229 8.411205 8.766385 8.440129 39 H 9.239968 9.677521 9.946960 10.301771 10.149778 40 H 8.149445 8.314339 7.949750 7.997504 8.087854 41 H 5.790785 6.124667 5.892571 5.867716 5.777388 42 H 4.306615 5.248781 5.273359 4.272656 2.967531 43 H 4.679048 5.877252 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093677 4.721356 3.029047 2.508472 1.400524 27 C 7.279200 5.973948 4.410346 3.779687 2.421918 28 C 7.450846 6.309428 5.209880 4.270527 2.794738 29 C 6.491340 5.521350 4.950592 3.765263 2.421938 30 C 5.131751 4.136493 3.768431 2.486132 1.399973 31 C 8.829008 7.727454 6.621135 5.705848 4.230073 32 H 6.300764 7.323045 9.049687 9.458541 10.885544 33 H 5.007830 6.460114 8.795748 8.607183 9.783355 34 H 2.958767 3.073026 4.309337 4.679910 6.007673 35 H 4.901598 5.297813 6.721010 6.270048 6.935863 36 H 1.085128 2.129156 4.479519 3.911482 4.949065 37 H 4.931959 3.482944 1.080086 2.211125 2.943507 38 H 6.288565 4.840783 2.737961 2.738085 2.162528 39 H 8.220285 6.865577 5.071769 4.653483 3.404588 40 H 6.952186 6.157076 5.889962 4.632744 3.404698 41 H 4.482519 3.743052 4.034683 2.678467 2.147337 42 H 2.758341 4.153782 6.486901 6.217223 7.368760 43 H 3.079319 4.114851 6.092299 6.150190 7.438003 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916813 13.233453 13.607440 12.724199 11.350952 33 H 11.054319 12.178771 12.173430 11.038294 9.790395 34 H 6.978902 8.239946 8.644927 7.892744 6.566210 35 H 8.115219 8.935442 8.728509 7.651974 6.682265 36 H 6.252242 7.321421 7.322284 6.251629 4.964239 37 H 2.923189 4.253367 5.283246 5.303818 4.304278 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610635 9.731575 9.776948 8.708698 7.441649 43 H 8.506146 9.732165 10.013859 9.130705 7.814717 31 32 33 34 35 31 C 0.000000 32 H 15.015943 0.000000 33 H 13.462118 4.166288 0.000000 34 H 10.032599 5.508598 6.080829 0.000000 35 H 9.832884 7.932022 7.018368 4.190829 0.000000 36 H 8.640105 6.871131 4.871148 3.968229 5.152902 37 H 6.623090 9.745343 9.773910 5.012577 7.523097 38 H 4.583197 11.782323 11.260455 6.919335 8.556588 39 H 2.675307 14.049691 13.150990 9.044146 9.888489 40 H 2.676166 13.188656 11.224782 8.475712 7.744255 41 H 4.596527 10.717816 8.918649 6.129747 5.927835 42 H 11.084941 5.195145 2.573225 4.783075 6.261052 43 H 11.377319 4.811190 3.529853 4.756752 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590222 2.280120 0.000000 39 H 8.311038 4.707125 2.454276 0.000000 40 H 6.582398 6.321480 4.956178 4.302434 0.000000 41 H 4.185687 4.775801 4.295743 4.955199 2.475998 42 H 2.492356 7.493155 8.823817 10.686755 8.987146 43 H 3.221968 6.970013 8.510212 10.583698 9.587340 41 42 43 41 H 0.000000 42 H 6.647921 0.000000 43 H 7.215571 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252951 0.0642916 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3153166335 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2811856308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000015 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2825. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2825. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2215 201. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001662 -0.000000296 0.000000101 2 9 -0.000000191 -0.000002518 -0.000000202 3 9 -0.000001548 0.000001121 0.000000069 4 8 0.000001526 0.000000605 0.000000123 5 1 0.000001730 0.000000640 0.000000181 6 7 0.000000275 0.000001929 0.000000025 7 7 0.000001504 0.000001450 0.000000220 8 7 0.000000437 0.000001766 0.000000195 9 7 -0.000000018 0.000000017 0.000000034 10 7 -0.000001757 -0.000001478 -0.000000151 11 6 0.000001196 0.000001379 0.000000177 12 6 0.000000020 0.000002114 0.000000341 13 6 0.000000514 0.000001923 0.000000106 14 6 0.000000534 0.000000794 0.000000066 15 6 -0.000000243 0.000000272 -0.000000040 16 6 0.000000198 -0.000000918 -0.000000010 17 6 -0.000000476 -0.000001594 -0.000000122 18 6 -0.000001608 -0.000001543 -0.000000201 19 6 -0.000001636 -0.000000370 -0.000000147 20 6 -0.000001052 0.000000173 -0.000000176 21 6 0.000000103 0.000000663 0.000000039 22 6 0.000000476 0.000000102 0.000000023 23 6 0.000001463 -0.000000694 0.000000065 24 6 0.000000465 -0.000000508 0.000000004 25 6 0.000000056 -0.000000693 -0.000000041 26 6 0.000000570 -0.000001022 -0.000000019 27 6 0.000000157 -0.000001129 -0.000000047 28 6 -0.000000917 -0.000001078 -0.000000050 29 6 -0.000001489 -0.000000837 -0.000000072 30 6 -0.000000974 -0.000000558 -0.000000085 31 6 -0.000001266 -0.000001438 -0.000000454 32 1 0.000001723 0.000001122 0.000000183 33 1 -0.000000699 0.000002604 0.000000116 34 1 0.000000879 -0.000001050 -0.000000000 35 1 -0.000002016 -0.000001969 -0.000000302 36 1 -0.000000518 0.000001145 0.000000056 37 1 0.000001974 -0.000001081 0.000000059 38 1 0.000001359 -0.000001131 0.000000017 39 1 0.000000559 -0.000001504 -0.000000077 40 1 -0.000002218 -0.000000689 -0.000000222 41 1 -0.000001402 -0.000000294 -0.000000135 42 1 -0.000000311 0.000002177 0.000000125 43 1 0.000000962 0.000002396 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002604 RMS 0.000001010 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 0.000000044 Search for a local minimum. Step number 40 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 40 DE= -5.00D-12 DEPred=-2.50D-11 R= 2.00D-01 Trust test= 2.00D-01 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00172 0.00247 0.00347 0.00953 0.01095 Eigenvalues --- 0.01232 0.01490 0.01498 0.01567 0.01797 Eigenvalues --- 0.01864 0.01890 0.01919 0.02022 0.02086 Eigenvalues --- 0.02099 0.02133 0.02152 0.02160 0.02190 Eigenvalues --- 0.02196 0.02212 0.02222 0.02234 0.02358 Eigenvalues --- 0.02437 0.02479 0.02505 0.02525 0.02598 Eigenvalues --- 0.02813 0.03287 0.04484 0.05103 0.05318 Eigenvalues --- 0.05609 0.05808 0.06510 0.06637 0.06971 Eigenvalues --- 0.07678 0.08215 0.09123 0.10036 0.12155 Eigenvalues --- 0.12887 0.14998 0.15834 0.15895 0.15947 Eigenvalues --- 0.15987 0.16000 0.16006 0.16008 0.16113 Eigenvalues --- 0.16648 0.17649 0.17922 0.20375 0.20768 Eigenvalues --- 0.22004 0.22381 0.22804 0.22946 0.23772 Eigenvalues --- 0.23920 0.24152 0.24356 0.24510 0.24909 Eigenvalues --- 0.24986 0.25053 0.25303 0.25968 0.28006 Eigenvalues --- 0.29048 0.29800 0.30408 0.31002 0.32299 Eigenvalues --- 0.33217 0.33362 0.34343 0.34758 0.34998 Eigenvalues --- 0.35092 0.35125 0.35261 0.35363 0.35405 Eigenvalues --- 0.35435 0.35493 0.35625 0.35686 0.35773 Eigenvalues --- 0.35986 0.36076 0.36535 0.40197 0.40996 Eigenvalues --- 0.42061 0.42547 0.44069 0.45806 0.46435 Eigenvalues --- 0.46636 0.47817 0.48280 0.48850 0.49998 Eigenvalues --- 0.50516 0.51057 0.51385 0.52357 0.53273 Eigenvalues --- 0.55249 0.56426 0.56912 0.57944 0.60457 Eigenvalues --- 0.64405 0.67880 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=-2.74906023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72090906D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 -0.00000 0.00000 0.00001 0.00001 2.97345 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79375 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27741 -0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87610 0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 -0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07602 -0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A31 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 -0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A37 2.03796 0.00000 0.00000 0.00000 0.00000 2.03796 A38 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 -0.00000 0.00000 -0.00000 -0.00000 2.16805 A40 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A41 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 -0.00000 0.00000 -0.00000 -0.00000 2.11427 A43 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13129 A47 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 -0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24875 -0.00000 0.00000 -0.00000 -0.00000 2.24875 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 -0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 0.00000 0.00000 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-0.00002 -0.00002 1.21642 D23 2.27304 -0.00000 0.00000 -0.00003 -0.00003 2.27301 D24 0.12054 -0.00000 0.00000 -0.00003 -0.00003 0.12051 D25 -1.95259 -0.00000 0.00000 -0.00003 -0.00003 -1.95262 D26 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D27 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 -0.00000 0.00000 0.00000 0.00000 -3.13512 D30 1.17440 0.00000 0.00000 -0.00000 -0.00000 1.17440 D31 -1.31616 -0.00000 0.00000 0.00000 0.00000 -1.31616 D32 -2.62173 0.00000 0.00000 0.00000 0.00000 -2.62173 D33 -2.99869 -0.00000 0.00000 -0.00000 -0.00000 -2.99869 D34 0.79393 -0.00000 0.00000 0.00000 0.00000 0.79394 D35 -0.51163 0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 -0.00000 0.00000 -0.00000 -0.00000 -0.90097 D37 2.89165 -0.00000 0.00000 0.00000 0.00000 2.89165 D38 1.58608 0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03361 -0.00000 0.00000 -0.00000 -0.00000 -0.03362 D40 -2.58405 -0.00000 0.00000 -0.00000 -0.00000 -2.58405 D41 2.44632 -0.00000 0.00000 -0.00000 -0.00000 2.44632 D42 -0.10411 -0.00000 0.00000 -0.00000 -0.00000 -0.10412 D43 0.07994 -0.00000 0.00000 0.00000 0.00000 0.07994 D44 2.67474 -0.00000 0.00000 0.00000 0.00000 2.67474 D45 -2.39599 -0.00000 0.00000 -0.00000 -0.00000 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 0.00000 0.00000 0.00001 0.00001 -2.88747 D48 0.27080 0.00000 0.00000 0.00001 0.00001 0.27081 D49 -0.26608 0.00000 0.00000 0.00001 0.00001 -0.26607 D50 2.89221 0.00000 0.00000 0.00001 0.00001 2.89222 D51 2.29320 0.00000 0.00000 0.00001 0.00001 2.29321 D52 -0.83170 0.00000 0.00000 0.00001 0.00001 -0.83169 D53 0.04287 -0.00000 0.00000 -0.00002 -0.00002 0.04285 D54 3.07869 0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52965 -0.00000 0.00000 -0.00002 -0.00002 -2.52967 D56 0.50617 0.00000 0.00000 -0.00001 -0.00001 0.50616 D57 1.20081 -0.00000 0.00000 -0.00002 -0.00002 1.20079 D58 -2.04655 -0.00000 0.00000 -0.00002 -0.00002 -2.04657 D59 -0.22920 0.00000 0.00000 -0.00001 -0.00001 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56899 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02780 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00001 -0.00001 0.47430 D69 0.48987 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00001 -0.00001 -2.47650 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25569 D72 2.69896 0.00000 0.00000 0.00001 0.00001 2.69896 D73 2.78065 0.00000 0.00000 0.00001 0.00001 2.78066 D74 -0.25188 -0.00000 0.00000 0.00000 0.00000 -0.25187 D75 -0.06323 0.00000 0.00000 0.00001 0.00001 -0.06322 D76 3.06196 -0.00000 0.00000 0.00001 0.00001 3.06197 D77 1.27097 0.00000 0.00000 0.00001 0.00001 1.27098 D78 -1.88702 0.00000 0.00000 0.00001 0.00001 -1.88701 D79 -2.67952 0.00000 0.00000 0.00001 0.00001 -2.67951 D80 0.44567 0.00000 0.00000 0.00001 0.00001 0.44568 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D83 -3.12179 0.00000 0.00000 0.00000 0.00000 -3.12178 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95341 0.00000 0.00000 0.00001 0.00001 -2.95340 D86 0.18859 0.00000 0.00000 0.00001 0.00001 0.18860 D87 0.19852 0.00000 0.00000 0.00001 0.00001 0.19854 D88 -2.94267 0.00000 0.00000 0.00001 0.00001 -2.94265 D89 -3.13236 -0.00000 0.00000 -0.00000 -0.00000 -3.13236 D90 0.02159 0.00000 0.00000 0.00000 0.00000 0.02159 D91 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D94 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D95 -0.00686 -0.00000 0.00000 -0.00000 -0.00000 -0.00686 D96 3.13581 0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12465 0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.157517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708100 5.250738 7.303203 2 9 0 -1.091571 8.017537 3.885190 3 9 0 3.926376 9.708381 4.030439 4 8 0 3.114419 5.636638 4.849329 5 1 0 3.289037 5.419096 3.911997 6 7 0 5.231285 7.470079 0.931281 7 7 0 4.367647 6.040589 2.442222 8 7 0 4.965554 7.083299 3.066983 9 7 0 2.060524 7.508348 8.471417 10 7 0 -0.517463 9.401929 15.385873 11 6 0 4.550976 6.321881 1.164599 12 6 0 5.469447 7.922546 2.151273 13 6 0 4.957407 7.164331 4.517645 14 6 0 3.556739 6.923822 5.050515 15 6 0 2.444236 8.031721 4.946898 16 6 0 1.085437 7.559575 4.605747 17 6 0 0.142516 8.435650 4.209690 18 6 0 0.383123 9.855060 4.363944 19 6 0 1.672092 10.260710 4.334307 20 6 0 2.684722 9.396696 4.460498 21 6 0 3.107310 7.546315 6.302351 22 6 0 2.326271 6.878719 7.363702 23 6 0 1.051711 5.472446 8.871413 24 6 0 1.337746 6.723948 9.342315 25 6 0 0.940410 7.282699 10.649320 26 6 0 0.404856 6.470856 11.657070 27 6 0 0.026046 7.010862 12.875466 28 6 0 0.185209 8.382417 13.105098 29 6 0 0.725736 9.203169 12.109283 30 6 0 1.098950 8.652065 10.893506 31 6 0 -0.203373 8.946364 14.366508 32 1 0 4.181050 5.675171 0.382423 33 1 0 5.988327 8.832233 2.413349 34 1 0 0.853045 6.506364 4.692669 35 1 0 -0.451515 10.488826 4.658507 36 1 0 3.749362 8.320803 6.709093 37 1 0 0.490866 4.681439 9.347171 38 1 0 0.290010 5.404091 11.500401 39 1 0 -0.386367 6.375149 13.650525 40 1 0 0.849614 10.264958 12.289397 41 1 0 1.517998 9.281395 10.117662 42 1 0 5.348621 8.135670 4.806477 43 1 0 5.602512 6.381411 4.924245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213074 0.000000 3 F 5.958382 5.297155 0.000000 4 O 2.854496 4.928346 4.231897 0.000000 5 H 3.745395 5.093362 4.337994 0.977960 0.000000 6 N 7.611813 7.000272 4.039501 4.815987 4.106522 7 N 5.596980 5.982770 4.021176 2.743706 1.926108 8 N 5.649322 6.183125 2.983152 2.948947 2.508850 9 N 2.566268 5.588242 5.295643 4.211118 5.163577 10 N 9.354949 11.597924 12.197848 11.763790 12.728010 11 C 6.849215 6.489623 4.480128 4.013787 3.155266 12 C 6.915827 6.786932 3.016876 4.248651 3.757871 13 C 4.688194 6.141506 2.787936 2.416705 2.489199 14 C 3.360249 4.915382 2.988471 1.375850 1.905803 15 C 3.718593 3.691796 2.418228 2.488993 2.934368 16 C 3.604816 2.338439 3.608225 2.806027 3.149411 17 C 4.707923 1.342792 3.996195 4.132290 4.369075 18 C 5.620906 2.404251 3.561936 5.048828 5.322252 19 C 5.823697 3.587669 2.340769 4.871098 5.121921 20 C 5.120910 4.061213 1.350483 3.804453 4.060461 21 C 2.868652 4.867784 3.241448 2.399623 3.204977 22 C 1.742446 5.007853 4.655960 2.913077 3.869326 23 C 1.714434 5.994461 7.045699 4.523150 5.440982 24 C 2.542732 6.111887 6.619960 4.952346 5.915955 25 C 3.989324 7.100872 7.655685 6.409035 7.374319 26 C 4.705666 8.064343 9.002676 7.374482 8.331318 27 C 6.080910 9.115236 10.036119 8.708928 9.670812 28 C 6.766728 9.315042 9.904743 9.180267 10.145350 29 C 6.299615 8.505530 8.704427 8.434031 9.385372 30 C 4.983007 7.370041 7.497454 7.048900 7.999377 31 C 8.197662 10.559813 11.156604 10.608428 11.573044 32 H 7.361577 6.749562 5.444233 4.592650 3.649542 33 H 7.420115 7.277019 2.763016 4.940159 4.602348 34 H 3.020365 2.591756 4.487408 2.427916 2.779507 35 H 6.252673 2.667389 4.491046 6.024618 6.344381 36 H 3.734303 5.612578 3.021902 3.326653 4.056544 37 H 2.446133 6.592942 8.083348 5.293961 6.157517 38 H 4.432942 8.168862 9.356837 7.229670 8.159551 39 H 6.777875 9.927563 11.056954 9.500629 10.452826 40 H 7.123309 8.913462 8.831003 9.050155 9.980681 41 H 4.919706 6.873929 6.560250 6.602132 7.520918 42 H 5.273505 6.506827 2.257971 3.352410 3.524451 43 H 4.701522 6.969024 3.831064 2.598251 2.702381 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179783 6.620297 6.150429 0.000000 10 N 15.675312 14.237310 13.681907 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810227 15.408453 12 C 1.322811 2.200085 1.340435 7.192811 14.600901 13 C 3.609779 2.432693 1.452946 4.913511 12.373335 14 C 4.480021 2.870690 2.438153 3.779273 11.382432 15 C 4.920190 3.733298 3.284909 3.583767 10.937154 16 C 5.540557 4.214387 4.201183 3.987082 11.053265 17 C 6.129916 5.168365 5.137736 4.764552 11.237274 18 C 6.401249 5.841202 5.510303 5.019170 11.067940 19 C 5.660041 5.353076 4.748572 4.984180 11.299060 20 C 4.759434 4.262526 3.534951 4.476935 11.384983 21 C 5.776286 4.330850 3.759663 2.408744 9.954529 22 C 7.082716 5.393574 5.046728 1.301571 8.877423 23 C 9.192664 7.256219 7.183622 2.307076 7.767969 24 C 9.298487 7.566939 7.257404 1.377009 6.865710 25 C 10.624829 8.980269 8.586814 2.459437 5.389942 26 C 11.804042 10.040033 9.744981 3.737113 4.831753 27 C 13.037215 11.342113 10.982274 4.876704 3.509237 28 C 13.209734 11.690760 11.193889 5.074623 2.595205 29 C 12.175849 10.803587 10.209461 4.229438 3.510141 30 C 10.849848 9.430184 8.869392 2.845914 4.832852 31 C 14.567782 13.096807 12.564557 6.476513 1.159869 32 H 2.150799 2.100267 3.131316 8.560899 16.157607 33 H 2.150605 3.228113 2.128866 7.340333 14.523644 34 H 5.851989 4.199272 4.459646 4.091567 11.162760 35 H 7.436347 6.922648 6.593572 5.452694 10.782490 36 H 6.025192 4.877278 4.034291 2.572556 9.729396 37 H 10.053621 8.034615 8.076666 3.349953 7.730827 38 H 11.848663 9.954037 9.787900 4.091132 5.633082 39 H 13.947619 12.179435 11.880905 5.839056 3.491420 40 H 12.490684 11.277797 10.588524 4.862322 3.493120 41 H 10.072684 8.805435 8.150419 2.479546 5.649043 42 H 3.933692 3.307775 2.068832 4.963557 12.162975 43 H 4.155330 2.793115 2.085134 5.137908 12.490928 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056006 3.614070 1.517783 0.000000 15 C 4.654857 4.120599 2.693075 1.573480 0.000000 16 C 5.038189 5.037433 3.893087 2.590238 1.478391 17 C 5.759785 5.733808 4.989415 3.827471 2.450418 18 C 6.331680 5.873774 5.309211 4.374400 2.812932 19 C 5.818023 4.965133 4.518237 3.898675 2.437184 20 C 4.878559 3.906447 3.186191 2.687683 1.468868 21 C 5.475391 4.790897 2.598836 1.468530 1.585099 22 C 6.609710 6.175641 3.886450 2.620481 2.680349 23 C 8.506549 8.407119 6.088697 4.793842 4.887825 24 C 8.795541 8.379658 6.047588 4.835641 4.717444 25 C 10.194081 9.650822 7.331283 6.190362 5.944757 26 C 11.282928 10.868195 8.495764 7.333902 7.184830 27 C 12.573548 12.061099 9.705413 8.585059 8.351766 28 C 12.879490 12.170494 9.899594 8.852741 8.472451 29 C 11.946564 11.104267 8.927310 7.939535 7.458237 30 C 10.582904 9.801024 7.599515 6.570243 6.128357 31 C 14.275229 13.507074 11.260968 10.247773 9.827282 32 H 1.080222 3.136797 4.463227 4.872369 5.422572 33 H 3.150749 1.079561 2.876240 4.063163 4.429477 34 H 5.114294 5.456686 4.160450 2.759037 2.218836 35 H 7.388893 6.923135 6.350476 5.378571 3.808662 36 H 5.948083 4.887844 2.756672 2.177049 2.211844 37 H 9.280626 9.331237 7.031291 5.734903 5.865360 38 H 11.217262 10.980682 8.581487 7.387972 7.381973 39 H 13.426785 12.996838 10.610760 9.476777 9.301057 40 H 12.369683 11.384696 9.321372 8.419806 7.838524 41 H 9.905302 8.995764 6.904468 5.948999 5.399667 42 H 4.146003 2.666483 1.086265 2.176918 2.909635 43 H 3.904383 3.175244 1.092908 2.120222 3.563530 16 17 18 19 20 16 C 0.000000 17 C 1.346652 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777404 2.384528 1.351618 0.000000 20 C 2.440046 2.729346 2.348783 1.337110 0.000000 21 C 2.639433 3.736328 4.063117 3.647051 2.644789 22 C 3.099927 4.140122 4.651126 4.587269 3.859700 23 C 4.749016 5.598114 6.322309 6.625532 6.125572 24 C 4.816327 5.540969 5.958133 6.140082 5.726260 25 C 6.051649 6.590505 6.814217 7.020206 6.768539 26 C 7.167262 7.706666 8.040087 8.342166 8.096232 27 C 8.355337 8.782896 8.981257 9.285600 9.141797 28 C 8.586411 8.895670 8.866545 9.092061 9.055685 29 C 7.689853 7.958191 7.780271 7.903431 7.898037 30 C 6.381976 6.755368 6.677932 6.777854 6.667288 31 C 9.942669 10.175530 10.060864 10.290283 10.328258 32 H 5.565094 6.211118 6.910010 6.552818 5.720091 33 H 5.519474 6.128428 6.022401 4.935637 3.927244 34 H 1.082042 2.111934 3.397448 3.859323 3.429717 35 H 3.308401 2.183996 1.088598 2.160289 3.326851 36 H 3.478510 4.389709 4.380095 3.703768 2.710568 37 H 5.578376 6.372531 7.184046 7.592915 7.136261 38 H 7.267398 7.897251 8.411231 8.766401 8.440128 39 H 9.239972 9.677538 9.946983 10.301784 10.149774 40 H 8.149428 8.314326 7.949744 7.997496 8.087840 41 H 5.790766 6.124652 5.892563 5.867707 5.777373 42 H 4.306613 5.248778 5.273358 4.272657 2.967531 43 H 4.679047 5.877249 6.294617 5.553844 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093676 4.721355 3.029048 2.508472 1.400524 27 C 7.279199 5.973947 4.410347 3.779687 2.421918 28 C 7.450846 6.309428 5.209880 4.270527 2.794738 29 C 6.491341 5.521351 4.950591 3.765263 2.421938 30 C 5.131753 4.136494 3.768430 2.486132 1.399973 31 C 8.829008 7.727454 6.621134 5.705848 4.230073 32 H 6.300766 7.323046 9.049686 9.458540 10.885544 33 H 5.007812 6.460098 8.795734 8.607167 9.783339 34 H 2.958764 3.073022 4.309334 4.679903 6.007663 35 H 4.901614 5.297834 6.721037 6.270074 6.935888 36 H 1.085128 2.129157 4.479519 3.911483 4.949067 37 H 4.931959 3.482944 1.080086 2.211125 2.943507 38 H 6.288563 4.840781 2.737963 2.738085 2.162527 39 H 8.220284 6.865576 5.071770 4.653483 3.404588 40 H 6.952188 6.157077 5.889960 4.632744 3.404698 41 H 4.482522 3.743053 4.034681 2.678467 2.147337 42 H 2.758342 4.153784 6.486902 6.217226 7.368764 43 H 3.079321 4.114854 6.092302 6.150195 7.438010 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916813 13.233453 13.607439 12.724198 11.350951 33 H 11.054303 12.178755 12.173414 11.038278 9.790379 34 H 6.978898 8.239941 8.644915 7.892726 6.566192 35 H 8.115254 8.935476 8.728533 7.651987 6.682278 36 H 6.252240 7.321420 7.322286 6.251635 4.964245 37 H 2.923191 4.253368 5.283246 5.303816 4.304276 38 H 1.084307 2.131243 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157154 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610635 9.731576 9.776953 8.708708 7.441658 43 H 8.506149 9.732169 10.013868 9.130719 7.814730 31 32 33 34 35 31 C 0.000000 32 H 15.015942 0.000000 33 H 13.462102 4.166288 0.000000 34 H 10.032586 5.508604 6.080796 0.000000 35 H 9.832907 7.932013 7.018304 4.190829 0.000000 36 H 8.640107 6.871134 4.871133 3.968225 5.152921 37 H 6.623089 9.745341 9.773896 5.012576 7.523124 38 H 4.583197 11.782322 11.260439 6.919338 8.556630 39 H 2.675307 14.049691 13.150974 9.044144 9.888527 40 H 2.676166 13.188656 11.224767 8.475690 7.744258 41 H 4.596527 10.717816 8.918633 6.129723 5.927836 42 H 11.084947 5.195146 2.573225 4.783074 6.261055 43 H 11.377329 4.811183 3.529869 4.756751 7.320705 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590217 2.280125 0.000000 39 H 8.311035 4.707128 2.454276 0.000000 40 H 6.582406 6.321478 4.956178 4.302434 0.000000 41 H 4.185697 4.775798 4.295743 4.955199 2.475998 42 H 2.492358 7.493156 8.823813 10.686753 8.987158 43 H 3.221970 6.970015 8.510209 10.583699 9.587358 41 42 43 41 H 0.000000 42 H 6.647934 0.000000 43 H 7.215590 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252952 0.0642917 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3155135000 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2813824914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000013 0.000014 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3456 2682. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2704 2504. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001688 -0.000000258 0.000000064 2 9 -0.000000119 -0.000002479 -0.000000152 3 9 -0.000001278 0.000001120 -0.000000208 4 8 0.000001515 0.000000568 0.000000176 5 1 0.000001725 0.000000680 0.000000140 6 7 0.000000618 0.000001681 0.000000392 7 7 0.000000806 0.000001397 0.000000167 8 7 0.000000557 0.000001828 0.000000191 9 7 0.000000062 -0.000000031 -0.000000060 10 7 -0.000001687 -0.000001568 -0.000000332 11 6 0.000001322 0.000001613 0.000000071 12 6 0.000000174 0.000002234 -0.000000180 13 6 0.000000421 0.000001898 0.000000311 14 6 0.000000468 0.000000967 0.000000154 15 6 -0.000000075 -0.000000104 0.000000167 16 6 0.000000061 -0.000000889 -0.000000187 17 6 -0.000000465 -0.000001690 -0.000000191 18 6 -0.000001418 -0.000001158 -0.000000192 19 6 -0.000002105 -0.000000750 -0.000000142 20 6 -0.000001191 0.000000458 0.000000019 21 6 -0.000000029 0.000000722 0.000000050 22 6 0.000000495 0.000000197 0.000000059 23 6 0.000001367 -0.000000740 0.000000101 24 6 0.000000521 -0.000000472 0.000000005 25 6 0.000000017 -0.000000727 -0.000000049 26 6 0.000000523 -0.000001029 -0.000000022 27 6 0.000000037 -0.000001453 -0.000000204 28 6 -0.000000844 -0.000001135 -0.000000216 29 6 -0.000001247 -0.000000730 -0.000000294 30 6 -0.000000922 -0.000000513 -0.000000103 31 6 -0.000001473 -0.000001155 0.000000168 32 1 0.000001671 0.000001149 0.000000242 33 1 -0.000000610 0.000002438 0.000000123 34 1 0.000000903 -0.000001080 -0.000000035 35 1 -0.000001947 -0.000002065 -0.000000192 36 1 -0.000000514 0.000001119 0.000000057 37 1 0.000001966 -0.000001084 0.000000079 38 1 0.000001279 -0.000001100 -0.000000015 39 1 0.000000461 -0.000001491 -0.000000062 40 1 -0.000002132 -0.000000656 -0.000000152 41 1 -0.000001323 -0.000000327 -0.000000068 42 1 -0.000000239 0.000002222 0.000000120 43 1 0.000000957 0.000002394 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002479 RMS 0.000001001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000634 RMS 0.000000149 Search for a local minimum. Step number 41 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 41 DE= 4.59D-11 DEPred=-1.16D-11 R=-3.97D+00 Trust test=-3.97D+00 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00072 0.00238 0.00329 0.00946 0.01109 Eigenvalues --- 0.01230 0.01478 0.01528 0.01583 0.01797 Eigenvalues --- 0.01865 0.01900 0.01964 0.02051 0.02095 Eigenvalues --- 0.02099 0.02134 0.02152 0.02160 0.02192 Eigenvalues --- 0.02196 0.02212 0.02222 0.02246 0.02362 Eigenvalues --- 0.02445 0.02487 0.02508 0.02548 0.02635 Eigenvalues --- 0.02847 0.03296 0.04866 0.05073 0.05307 Eigenvalues --- 0.05766 0.05961 0.06524 0.06614 0.07102 Eigenvalues --- 0.07705 0.08224 0.09206 0.10011 0.12190 Eigenvalues --- 0.13119 0.15485 0.15852 0.15943 0.15987 Eigenvalues --- 0.15999 0.16005 0.16007 0.16114 0.16139 Eigenvalues --- 0.16717 0.17723 0.18157 0.20384 0.20795 Eigenvalues --- 0.22007 0.22403 0.22819 0.22973 0.23764 Eigenvalues --- 0.23950 0.24133 0.24405 0.24653 0.24932 Eigenvalues --- 0.25008 0.25058 0.25726 0.25975 0.28085 Eigenvalues --- 0.29134 0.30240 0.30671 0.31406 0.32495 Eigenvalues --- 0.33351 0.33494 0.34510 0.34765 0.35020 Eigenvalues --- 0.35101 0.35128 0.35266 0.35361 0.35412 Eigenvalues --- 0.35439 0.35528 0.35643 0.35703 0.35780 Eigenvalues --- 0.35988 0.36083 0.36781 0.40276 0.40969 Eigenvalues --- 0.42048 0.42547 0.44330 0.45837 0.46609 Eigenvalues --- 0.46849 0.47956 0.48454 0.49067 0.50147 Eigenvalues --- 0.51016 0.51212 0.52065 0.52472 0.53247 Eigenvalues --- 0.55427 0.56524 0.56984 0.58084 0.60497 Eigenvalues --- 0.64416 0.67943 1.28517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.37035152D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16584 0.83416 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 0.00000 -0.00000 2.53751 R4 2.55204 0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 0.00000 -0.00000 2.49975 R9 2.55991 0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 0.00000 2.74567 R13 2.45961 -0.00000 -0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 -0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 -0.00000 0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97345 0.00000 -0.00000 0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 0.00000 2.77512 R23 2.79375 0.00000 0.00000 -0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 -0.00000 0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.52677 0.00000 -0.00000 0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 -0.00000 0.00000 -0.00000 2.79154 R33 2.05059 0.00000 -0.00000 0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 -0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 -0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 -0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 -0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 -0.00000 0.00000 2.64389 R44 2.71239 0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 0.00000 -0.00000 0.00000 2.04857 R47 2.04719 -0.00000 -0.00000 0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 -0.00000 -0.00000 0.00000 -0.00000 1.86592 A3 1.79411 0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 -0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 -0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 0.00000 2.09547 A7 2.27741 -0.00000 -0.00000 0.00000 -0.00000 2.27741 A8 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 -0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 0.00000 2.15871 A11 2.12386 -0.00000 -0.00000 0.00000 -0.00000 2.12386 A12 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92503 0.00000 0.00000 -0.00000 0.00000 1.92503 A16 1.88949 -0.00000 -0.00000 0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 -0.00000 0.00000 1.90518 A18 1.96135 0.00000 -0.00000 0.00000 -0.00000 1.96135 A19 1.87611 -0.00000 -0.00000 0.00000 -0.00000 1.87610 A20 1.90611 0.00000 -0.00000 0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 -0.00000 0.00000 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D91 0.00883 0.00000 0.00000 -0.00000 0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13434 D94 -0.00618 -0.00000 -0.00000 0.00000 -0.00000 -0.00618 D95 -0.00686 0.00000 0.00000 0.00000 0.00000 -0.00686 D96 3.13581 -0.00000 -0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 0.00000 0.00000 0.00000 3.12465 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 -0.00000 0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 -0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.742146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708093 5.250743 7.303199 2 9 0 -1.091581 8.017523 3.885196 3 9 0 3.926359 9.708379 4.030413 4 8 0 3.114423 5.636638 4.849331 5 1 0 3.289038 5.419099 3.911998 6 7 0 5.231312 7.470073 0.931284 7 7 0 4.367642 6.040600 2.442222 8 7 0 4.965558 7.083304 3.066985 9 7 0 2.060522 7.508351 8.471416 10 7 0 -0.517452 9.401927 15.385878 11 6 0 4.550986 6.321886 1.164600 12 6 0 5.469470 7.922541 2.151276 13 6 0 4.957405 7.164339 4.517647 14 6 0 3.556737 6.923825 5.050514 15 6 0 2.444231 8.031718 4.946892 16 6 0 1.085432 7.559567 4.605742 17 6 0 0.142506 8.435640 4.209692 18 6 0 0.383109 9.855051 4.363950 19 6 0 1.672077 10.260702 4.334306 20 6 0 2.684711 9.396693 4.460488 21 6 0 3.107303 7.546320 6.302348 22 6 0 2.326266 6.878723 7.363700 23 6 0 1.051706 5.472450 8.871410 24 6 0 1.337744 6.723951 9.342314 25 6 0 0.940410 7.282700 10.649320 26 6 0 0.404842 6.470860 11.657064 27 6 0 0.026035 7.010865 12.875462 28 6 0 0.185216 8.382417 13.105101 29 6 0 0.725756 9.203166 12.109292 30 6 0 1.098967 8.652063 10.893513 31 6 0 -0.203364 8.946363 14.366512 32 1 0 4.181056 5.675178 0.382423 33 1 0 5.988360 8.832221 2.413354 34 1 0 0.853045 6.506354 4.692661 35 1 0 -0.451528 10.488813 4.658523 36 1 0 3.749352 8.320812 6.709089 37 1 0 0.490859 4.681443 9.347167 38 1 0 0.289982 5.404098 11.500390 39 1 0 -0.386390 6.375154 13.650516 40 1 0 0.849648 10.264953 12.289411 41 1 0 1.518026 9.281392 10.117673 42 1 0 5.348615 8.135681 4.806478 43 1 0 5.602513 6.381423 4.924251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213059 0.000000 3 F 5.958385 5.297150 0.000000 4 O 2.854496 4.928350 4.231895 0.000000 5 H 3.745394 5.093363 4.337987 0.977960 0.000000 6 N 7.611820 7.000304 4.039494 4.815993 4.106529 7 N 5.596978 5.982767 4.021154 2.743704 1.926108 8 N 5.649325 6.183135 2.983144 2.948949 2.508854 9 N 2.566268 5.588240 5.295657 4.211118 5.163576 10 N 9.354949 11.597927 12.197867 11.763790 12.728009 11 C 6.849217 6.489636 4.480109 4.013790 3.155270 12 C 6.915834 6.786964 3.016880 4.248657 3.757878 13 C 4.688196 6.141510 2.787937 2.416706 2.489202 14 C 3.360250 4.915384 2.988472 1.375851 1.905802 15 C 3.718588 3.691797 2.418229 2.488992 2.934362 16 C 3.604808 2.338439 3.608222 2.806028 3.149407 17 C 4.707909 1.342792 3.996192 4.132292 4.369074 18 C 5.620890 2.404251 3.561935 5.048829 5.322251 19 C 5.823685 3.587667 2.340769 4.871096 5.121917 20 C 5.120906 4.061213 1.350483 3.804452 4.060456 21 C 2.868652 4.867780 3.241457 2.399624 3.204976 22 C 1.742446 5.007847 4.655970 2.913077 3.869325 23 C 1.714434 5.994448 7.045707 4.523150 5.440981 24 C 2.542732 6.111880 6.619972 4.952346 5.915955 25 C 3.989324 7.100868 7.655700 6.409035 7.374318 26 C 4.705666 8.064328 9.002690 7.374483 8.331317 27 C 6.080910 9.115224 10.036135 8.708928 9.670812 28 C 6.766728 9.315042 9.904762 9.180267 10.145349 29 C 6.299616 8.505541 8.704446 8.434031 9.385372 30 C 4.983008 7.370051 7.497472 7.048900 7.999376 31 C 8.197662 10.559814 11.156623 10.608428 11.573044 32 H 7.361578 6.749570 5.444209 4.592652 3.649544 33 H 7.420125 7.277061 2.763039 4.940167 4.602356 34 H 3.020360 2.591756 4.487404 2.427917 2.779500 35 H 6.252651 2.667391 4.491046 6.024617 6.344379 36 H 3.734304 5.612575 3.021918 3.326653 4.056544 37 H 2.446133 6.592926 8.083355 5.293961 6.157516 38 H 4.432941 8.168837 9.356850 7.229670 8.159550 39 H 6.777875 9.927545 11.056970 9.500629 10.452825 40 H 7.123310 8.913482 8.831024 9.050155 9.980681 41 H 4.919707 6.873950 6.560269 6.602132 7.520917 42 H 5.273507 6.506830 2.257979 3.352411 3.524453 43 H 4.701525 6.969028 3.831067 2.598251 2.702386 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179790 6.620292 6.150429 0.000000 10 N 15.675320 14.237306 13.681906 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408454 12 C 1.322811 2.200085 1.340435 7.192819 14.600907 13 C 3.609779 2.432693 1.452947 4.913509 12.373331 14 C 4.480027 2.870686 2.438154 3.779273 11.382432 15 C 4.920200 3.733286 3.284909 3.583771 10.937160 16 C 5.540575 4.214377 4.201188 3.987086 11.053274 17 C 6.129945 5.168359 5.137745 4.764550 11.237277 18 C 6.401280 5.841196 5.510312 5.019162 11.067937 19 C 5.660064 5.353065 4.748577 4.984175 11.299061 20 C 4.759445 4.262512 3.534951 4.476940 11.384991 21 C 5.776293 4.330845 3.759664 2.408744 9.954529 22 C 7.082723 5.393571 5.046729 1.301571 8.877423 23 C 9.192672 7.256217 7.183623 2.307076 7.767969 24 C 9.298494 7.566935 7.257405 1.377009 6.865710 25 C 10.624837 8.980266 8.586814 2.459437 5.389942 26 C 11.804050 10.040031 9.744982 3.737114 4.831753 27 C 13.037223 11.342110 10.982275 4.876705 3.509237 28 C 13.209742 11.690756 11.193889 5.074623 2.595205 29 C 12.175857 10.803582 10.209459 4.229437 3.510141 30 C 10.849856 9.430179 8.869389 2.845912 4.832852 31 C 14.567790 13.096803 12.564556 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560899 16.157608 33 H 2.150605 3.228113 2.128866 7.340345 14.523655 34 H 5.852002 4.199261 4.459647 4.091575 11.162773 35 H 7.436381 6.922643 6.593581 5.452679 10.782478 36 H 6.025197 4.877274 4.034291 2.572554 9.729393 37 H 10.053628 8.034613 8.076667 3.349953 7.730827 38 H 11.848671 9.954036 9.787904 4.091134 5.633082 39 H 13.947627 12.179433 11.880907 5.839057 3.491420 40 H 12.490692 11.277791 10.588520 4.862320 3.493120 41 H 10.072692 8.805429 8.150416 2.479544 5.649043 42 H 3.933691 3.307775 2.068832 4.963554 12.162969 43 H 4.155327 2.793122 2.085135 5.137903 12.490919 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056006 3.614077 1.517783 0.000000 15 C 4.654854 4.120613 2.693073 1.573478 0.000000 16 C 5.038191 5.037453 3.893089 2.590239 1.478392 17 C 5.759795 5.733837 4.989419 3.827472 2.450419 18 C 6.331690 5.873805 5.309213 4.374399 2.812932 19 C 5.818026 4.965160 4.518237 3.898672 2.437181 20 C 4.878555 3.906464 3.186190 2.687682 1.468869 21 C 5.475392 4.790905 2.598835 1.468530 1.585099 22 C 6.609711 6.175649 3.886449 2.620481 2.680349 23 C 8.506552 8.407127 6.088697 4.793842 4.887824 24 C 8.795543 8.379665 6.047586 4.835642 4.717447 25 C 10.194083 9.650830 7.331280 6.190362 5.944761 26 C 11.282930 10.868203 8.495765 7.333903 7.184831 27 C 12.573550 12.061106 9.705413 8.585060 8.351768 28 C 12.879491 12.170501 9.899590 8.852741 8.472457 29 C 11.946566 11.104273 8.927303 7.939534 7.458245 30 C 10.582906 9.801030 7.599509 6.570242 6.128366 31 C 14.275230 13.507081 11.260963 10.247773 9.827288 32 H 1.080222 3.136796 4.463227 4.872367 5.422565 33 H 3.150749 1.079561 2.876239 4.063174 4.429501 34 H 5.114294 5.456701 4.160450 2.759038 2.218837 35 H 7.388905 6.923168 6.350475 5.378567 3.808660 36 H 5.948082 4.887851 2.756672 2.177050 2.211845 37 H 9.280629 9.331244 7.031292 5.734903 5.865358 38 H 11.217265 10.980691 8.581491 7.387974 7.381972 39 H 13.426787 12.996846 10.610761 9.476778 9.301059 40 H 12.369685 11.384701 9.321362 8.419804 7.838535 41 H 9.905304 8.995769 6.904458 5.948997 5.399678 42 H 4.146003 2.666483 1.086265 2.176918 2.909634 43 H 3.904386 3.175237 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777402 2.384527 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639433 3.736324 4.063109 3.647044 2.644789 22 C 3.099926 4.140116 4.651116 4.587261 3.859701 23 C 4.749012 5.598102 6.322294 6.625521 6.125571 24 C 4.816329 5.540963 5.958122 6.140075 5.726263 25 C 6.051654 6.590502 6.814208 7.020201 6.768544 26 C 7.167261 7.706655 8.040070 8.342156 8.096234 27 C 8.355337 8.782887 8.981243 9.285593 9.141800 28 C 8.586418 8.895670 8.866540 9.092060 9.055692 29 C 7.689866 7.958200 7.780275 7.903436 7.898047 30 C 6.381989 6.755377 6.677935 6.777858 6.667298 31 C 9.942677 10.175532 10.060860 10.290283 10.328266 32 H 5.565091 6.211121 6.910014 6.552815 5.720082 33 H 5.519504 6.128469 6.022446 4.935678 3.927275 34 H 1.082042 2.111934 3.397449 3.859320 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326852 36 H 3.478510 4.389705 4.380087 3.703761 2.710570 37 H 5.578371 6.372518 7.184029 7.592903 7.136259 38 H 7.267390 7.897231 8.411208 8.766387 8.440128 39 H 9.239969 9.677524 9.946965 10.301773 10.149777 40 H 8.149446 8.314343 7.949755 7.997506 8.087853 41 H 5.790786 6.124671 5.892576 5.867718 5.777386 42 H 4.306614 5.248780 5.273359 4.272656 2.967531 43 H 4.679048 5.877251 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093677 4.721356 3.029047 2.508472 1.400524 27 C 7.279200 5.973947 4.410346 3.779687 2.421918 28 C 7.450846 6.309428 5.209880 4.270527 2.794738 29 C 6.491340 5.521350 4.950592 3.765263 2.421938 30 C 5.131751 4.136493 3.768431 2.486132 1.399973 31 C 8.829008 7.727454 6.621134 5.705848 4.230073 32 H 6.300764 7.323045 9.049687 9.458540 10.885544 33 H 5.007825 6.460109 8.795744 8.607179 9.783351 34 H 2.958767 3.073026 4.309335 4.679909 6.007672 35 H 4.901602 5.297818 6.721014 6.270054 6.935870 36 H 1.085128 2.129157 4.479519 3.911482 4.949065 37 H 4.931959 3.482944 1.080086 2.211125 2.943507 38 H 6.288565 4.840783 2.737961 2.738085 2.162528 39 H 8.220285 6.865577 5.071769 4.653483 3.404588 40 H 6.952186 6.157076 5.889961 4.632744 3.404698 41 H 4.482519 3.743052 4.034683 2.678468 2.147337 42 H 2.758342 4.153783 6.486902 6.217224 7.368761 43 H 3.079319 4.114852 6.092302 6.150192 7.438004 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916813 13.233453 13.607440 12.724199 11.350953 33 H 11.054315 12.178767 12.173425 11.038289 9.790389 34 H 6.978901 8.239946 8.644927 7.892744 6.566210 35 H 8.115226 8.935451 8.728518 7.651983 6.682274 36 H 6.252242 7.321421 7.322283 6.251629 4.964239 37 H 2.923189 4.253367 5.283246 5.303818 4.304277 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610636 9.731576 9.776948 8.708699 7.441649 43 H 8.506148 9.732166 10.013860 9.130706 7.814718 31 32 33 34 35 31 C 0.000000 32 H 15.015943 0.000000 33 H 13.462113 4.166288 0.000000 34 H 10.032599 5.508599 6.080819 0.000000 35 H 9.832894 7.932020 7.018351 4.190829 0.000000 36 H 8.640104 6.871132 4.871144 3.968228 5.152907 37 H 6.623089 9.745342 9.773906 5.012575 7.523099 38 H 4.583197 11.782323 11.260452 6.919334 8.556595 39 H 2.675307 14.049691 13.150986 9.044146 9.888497 40 H 2.676166 13.188657 11.224776 8.475712 7.744265 41 H 4.596527 10.717817 8.918642 6.129747 5.927844 42 H 11.084941 5.195145 2.573225 4.783074 6.261053 43 H 11.377320 4.811188 3.529858 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590222 2.280120 0.000000 39 H 8.311038 4.707125 2.454276 0.000000 40 H 6.582398 6.321480 4.956178 4.302434 0.000000 41 H 4.185687 4.775801 4.295743 4.955199 2.475998 42 H 2.492357 7.493157 8.823818 10.686755 8.987146 43 H 3.221968 6.970016 8.510214 10.583699 9.587341 41 42 43 41 H 0.000000 42 H 6.647921 0.000000 43 H 7.215572 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252951 0.0642916 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3153962129 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2812652082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000010 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1804. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2301 1547. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1804. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3014 2937. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001700 -0.000000301 0.000000097 2 9 -0.000000162 -0.000002526 -0.000000192 3 9 -0.000001298 0.000001167 0.000000015 4 8 0.000001525 0.000000626 0.000000166 5 1 0.000001727 0.000000643 0.000000136 6 7 0.000000273 0.000001994 0.000000216 7 7 0.000001449 0.000001257 0.000000189 8 7 0.000000547 0.000001858 0.000000089 9 7 -0.000000033 0.000000001 -0.000000064 10 7 -0.000001746 -0.000001507 -0.000000233 11 6 0.000001209 0.000001414 0.000000179 12 6 0.000000024 0.000002186 0.000000156 13 6 0.000000441 0.000001897 0.000000201 14 6 0.000000530 0.000000836 0.000000162 15 6 -0.000000221 0.000000157 -0.000000007 16 6 0.000000169 -0.000000948 -0.000000002 17 6 -0.000000472 -0.000001455 -0.000000157 18 6 -0.000001476 -0.000001530 -0.000000223 19 6 -0.000001856 -0.000000433 -0.000000177 20 6 -0.000001319 0.000000206 -0.000000044 21 6 0.000000092 0.000000619 0.000000021 22 6 0.000000484 0.000000156 0.000000058 23 6 0.000001438 -0.000000724 0.000000057 24 6 0.000000516 -0.000000460 -0.000000010 25 6 0.000000043 -0.000000695 -0.000000035 26 6 0.000000591 -0.000001042 0.000000001 27 6 0.000000162 -0.000001208 -0.000000071 28 6 -0.000000903 -0.000001105 -0.000000106 29 6 -0.000001483 -0.000000800 -0.000000141 30 6 -0.000000980 -0.000000539 -0.000000117 31 6 -0.000001330 -0.000001343 -0.000000218 32 1 0.000001705 0.000001123 0.000000190 33 1 -0.000000718 0.000002539 0.000000112 34 1 0.000000883 -0.000001050 0.000000006 35 1 -0.000001970 -0.000002005 -0.000000329 36 1 -0.000000526 0.000001138 0.000000039 37 1 0.000001980 -0.000001097 0.000000072 38 1 0.000001381 -0.000001134 0.000000023 39 1 0.000000567 -0.000001510 -0.000000057 40 1 -0.000002233 -0.000000670 -0.000000220 41 1 -0.000001406 -0.000000300 -0.000000137 42 1 -0.000000286 0.000002198 0.000000129 43 1 0.000000985 0.000002371 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002539 RMS 0.000001011 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 0.000000056 Search for a local minimum. Step number 42 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 42 DE= -2.91D-11 DEPred=-6.74D-11 R= 4.32D-01 Trust test= 4.32D-01 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00180 0.00237 0.00390 0.00949 0.01090 Eigenvalues --- 0.01275 0.01414 0.01496 0.01564 0.01797 Eigenvalues --- 0.01861 0.01887 0.01909 0.02026 0.02075 Eigenvalues --- 0.02098 0.02125 0.02152 0.02161 0.02192 Eigenvalues --- 0.02196 0.02212 0.02223 0.02234 0.02343 Eigenvalues --- 0.02423 0.02463 0.02515 0.02527 0.02600 Eigenvalues --- 0.02741 0.03298 0.04368 0.05105 0.05267 Eigenvalues --- 0.05540 0.05797 0.06544 0.06678 0.07011 Eigenvalues --- 0.07698 0.08219 0.09102 0.10403 0.12241 Eigenvalues --- 0.12701 0.14802 0.15821 0.15876 0.15946 Eigenvalues --- 0.15986 0.16000 0.16004 0.16008 0.16114 Eigenvalues --- 0.16745 0.17674 0.17881 0.20433 0.20769 Eigenvalues --- 0.22000 0.22339 0.22812 0.22957 0.23712 Eigenvalues --- 0.23836 0.24144 0.24278 0.24483 0.24945 Eigenvalues --- 0.24978 0.25073 0.25291 0.25970 0.27533 Eigenvalues --- 0.28700 0.29626 0.30307 0.31336 0.32271 Eigenvalues --- 0.33240 0.33545 0.34262 0.34729 0.35000 Eigenvalues --- 0.35074 0.35140 0.35262 0.35369 0.35414 Eigenvalues --- 0.35443 0.35481 0.35617 0.35683 0.35771 Eigenvalues --- 0.35983 0.36078 0.36719 0.40054 0.40962 Eigenvalues --- 0.42068 0.42546 0.43737 0.45808 0.46232 Eigenvalues --- 0.46633 0.47707 0.48208 0.48753 0.49870 Eigenvalues --- 0.50333 0.50992 0.51618 0.52455 0.53279 Eigenvalues --- 0.55059 0.56476 0.56866 0.58037 0.60541 Eigenvalues --- 0.64402 0.68207 1.28375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-6.80546999D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70230 0.29770 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 -0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 -0.00000 0.00000 0.00000 2.74567 R13 2.45961 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0.00000 0.00000 2.52677 R32 2.79154 -0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 -0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 -0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 -0.00000 0.00000 0.00000 2.64557 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 0.00000 0.00000 -0.00000 0.00000 2.04904 R41 2.64509 -0.00000 -0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 -0.00000 0.00000 0.00000 2.04836 R43 2.64389 -0.00000 -0.00000 0.00000 0.00000 2.64390 R44 2.71239 -0.00000 0.00000 -0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 -0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 -0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 -0.00000 -0.00000 0.00000 0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 -0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27741 A8 1.94966 0.00000 -0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 -0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 -0.00000 0.00000 0.00000 2.15871 A11 2.12386 0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 -0.00000 -0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 -0.00000 -0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 -0.00000 0.00000 1.88949 A17 1.90518 0.00000 -0.00000 0.00000 0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87610 0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 -0.00000 -0.00000 -0.00000 1.97533 A22 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2.78066 0.00000 0.00000 0.00000 0.00000 2.78066 D74 -0.25188 -0.00000 0.00000 0.00000 0.00000 -0.25187 D75 -0.06323 0.00000 0.00000 0.00000 0.00001 -0.06322 D76 3.06196 0.00000 0.00000 0.00000 0.00001 3.06197 D77 1.27097 0.00000 0.00000 0.00001 0.00001 1.27098 D78 -1.88702 0.00000 0.00000 0.00000 0.00001 -1.88702 D79 -2.67952 0.00000 0.00000 0.00001 0.00001 -2.67951 D80 0.44567 0.00000 0.00000 0.00000 0.00001 0.44568 D81 0.00796 -0.00000 -0.00000 0.00000 -0.00000 0.00796 D82 3.13962 -0.00000 -0.00000 0.00000 -0.00000 3.13962 D83 -3.12179 0.00000 0.00000 -0.00000 0.00000 -3.12178 D84 0.00988 0.00000 0.00000 -0.00000 0.00000 0.00988 D85 -2.95341 0.00000 0.00000 -0.00000 0.00000 -2.95341 D86 0.18859 0.00000 0.00000 -0.00000 0.00000 0.18859 D87 0.19852 0.00000 0.00000 -0.00000 0.00000 0.19853 D88 -2.94266 0.00000 0.00000 -0.00000 0.00000 -2.94266 D89 -3.13236 -0.00000 -0.00000 0.00000 0.00000 -3.13236 D90 0.02159 0.00000 0.00000 0.00000 0.00000 0.02159 D91 0.00883 -0.00000 -0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 -0.00000 0.00000 -3.12041 D93 3.13434 -0.00000 -0.00000 -0.00000 -0.00000 3.13434 D94 -0.00618 0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00686 -0.00000 -0.00000 -0.00000 -0.00000 -0.00686 D96 3.13581 0.00000 -0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 -0.00000 0.00000 0.00000 3.12465 D100 -0.01070 -0.00000 -0.00000 0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 -0.00000 0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 -0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 D108 -0.00179 -0.00000 -0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 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 0.000009 0.000004 NO Predicted change in Energy=-7.368142D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708103 5.250739 7.303205 2 9 0 -1.091574 8.017524 3.885190 3 9 0 3.926368 9.708377 4.030425 4 8 0 3.114421 5.636637 4.849331 5 1 0 3.289032 5.419099 3.911997 6 7 0 5.231302 7.470081 0.931283 7 7 0 4.367629 6.040606 2.442218 8 7 0 4.965554 7.083304 3.066983 9 7 0 2.060523 7.508350 8.471418 10 7 0 -0.517464 9.401930 15.385874 11 6 0 4.550970 6.321896 1.164596 12 6 0 5.469467 7.922541 2.151277 13 6 0 4.957406 7.164333 4.517646 14 6 0 3.556738 6.923822 5.050515 15 6 0 2.444233 8.031718 4.946897 16 6 0 1.085435 7.559568 4.605747 17 6 0 0.142512 8.435641 4.209689 18 6 0 0.383116 9.855052 4.363941 19 6 0 1.672084 10.260702 4.334301 20 6 0 2.684717 9.396692 4.460492 21 6 0 3.107307 7.546317 6.302351 22 6 0 2.326271 6.878721 7.363703 23 6 0 1.051715 5.472446 8.871416 24 6 0 1.337748 6.723949 9.342317 25 6 0 0.940412 7.282700 10.649321 26 6 0 0.404848 6.470859 11.657068 27 6 0 0.026038 7.010865 12.875464 28 6 0 0.185210 8.382418 13.105100 29 6 0 0.725746 9.203168 12.109288 30 6 0 1.098961 8.652064 10.893511 31 6 0 -0.203373 8.946366 14.366509 32 1 0 4.181034 5.675194 0.382418 33 1 0 5.988364 8.832218 2.413356 34 1 0 0.853046 6.506357 4.692670 35 1 0 -0.451522 10.488816 4.658505 36 1 0 3.749359 8.320807 6.709092 37 1 0 0.490871 4.681438 9.347174 38 1 0 0.289995 5.404095 11.500396 39 1 0 -0.386383 6.375153 13.650520 40 1 0 0.849632 10.264956 12.289405 41 1 0 1.518016 9.281393 10.117670 42 1 0 5.348620 8.135672 4.806479 43 1 0 5.602511 6.381413 4.924245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213073 0.000000 3 F 5.958383 5.297153 0.000000 4 O 2.854496 4.928346 4.231895 0.000000 5 H 3.745394 5.093353 4.337987 0.977960 0.000000 6 N 7.611820 7.000288 4.039493 4.815995 4.106531 7 N 5.596978 5.982748 4.021151 2.743704 1.926108 8 N 5.649323 6.183124 2.983142 2.948949 2.508854 9 N 2.566267 5.588244 5.295650 4.211119 5.163576 10 N 9.354949 11.597927 12.197860 11.763790 12.728009 11 C 6.849218 6.489614 4.480107 4.013792 3.155272 12 C 6.915834 6.786954 3.016879 4.248658 3.757879 13 C 4.688193 6.141506 2.787935 2.416705 2.489201 14 C 3.360249 4.915382 2.988471 1.375851 1.905802 15 C 3.718592 3.691796 2.418229 2.488992 2.934362 16 C 3.604815 2.338439 3.608223 2.806026 3.149402 17 C 4.707921 1.342792 3.996194 4.132289 4.369066 18 C 5.620904 2.404251 3.561935 5.048827 5.322244 19 C 5.823695 3.587667 2.340769 4.871095 5.121912 20 C 5.120910 4.061213 1.350483 3.804452 4.060454 21 C 2.868652 4.867783 3.241452 2.399624 3.204976 22 C 1.742446 5.007853 4.655965 2.913077 3.869325 23 C 1.714434 5.994461 7.045704 4.523150 5.440980 24 C 2.542732 6.111888 6.619967 4.952346 5.915954 25 C 3.989324 7.100874 7.655693 6.409035 7.374318 26 C 4.705666 8.064338 9.002684 7.374483 8.331317 27 C 6.080909 9.115232 10.036128 8.708928 9.670811 28 C 6.766727 9.315045 9.904754 9.180267 10.145349 29 C 6.299615 8.505539 8.704438 8.434031 9.385371 30 C 4.983008 7.370051 7.497465 7.048900 7.999375 31 C 8.197662 10.559816 11.156615 10.608428 11.573043 32 H 7.361579 6.749542 5.444206 4.592653 3.649545 33 H 7.420125 7.277056 2.763041 4.940168 4.602358 34 H 3.020363 2.591756 4.487406 2.427916 2.779498 35 H 6.252670 2.667390 4.491046 6.024617 6.344372 36 H 3.734302 5.612579 3.021910 3.326653 4.056543 37 H 2.446133 6.592942 8.083352 5.293960 6.157516 38 H 4.432941 8.168851 9.356844 7.229670 8.159550 39 H 6.777875 9.927555 11.056963 9.500629 10.452825 40 H 7.123309 8.913477 8.831016 9.050155 9.980679 41 H 4.919707 6.873946 6.560261 6.602132 7.520916 42 H 5.273504 6.506830 2.257978 3.352410 3.524453 43 H 4.701520 6.969023 3.831065 2.598249 2.702384 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179788 6.620291 6.150429 0.000000 10 N 15.675317 14.237305 13.681907 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810226 15.408451 12 C 1.322811 2.200085 1.340435 7.192818 14.600908 13 C 3.609778 2.432694 1.452947 4.913511 12.373335 14 C 4.480027 2.870684 2.438154 3.779273 11.382433 15 C 4.920198 3.733281 3.284908 3.583768 10.937156 16 C 5.540569 4.214368 4.201183 3.987083 11.053268 17 C 6.129930 5.168342 5.137735 4.764554 11.237277 18 C 6.401261 5.841177 5.510301 5.019171 11.067944 19 C 5.660047 5.353050 4.748567 4.984181 11.299065 20 C 4.759437 4.262503 3.534946 4.476938 11.384988 21 C 5.776291 4.330843 3.759663 2.408744 9.954530 22 C 7.082721 5.393569 5.046728 1.301571 8.877423 23 C 9.192671 7.256216 7.183623 2.307076 7.767968 24 C 9.298493 7.566934 7.257404 1.377009 6.865710 25 C 10.624835 8.980265 8.586814 2.459438 5.389942 26 C 11.804049 10.040030 9.744982 3.737114 4.831753 27 C 13.037221 11.342109 10.982275 4.876705 3.509237 28 C 13.209740 11.690755 11.193889 5.074624 2.595205 29 C 12.175854 10.803580 10.209460 4.229437 3.510141 30 C 10.849853 9.430177 8.869390 2.845913 4.832852 31 C 14.567787 13.096801 12.564557 6.476513 1.159869 32 H 2.150799 2.100267 3.131316 8.560896 16.157603 33 H 2.150605 3.228113 2.128866 7.340345 14.523656 34 H 5.852002 4.199256 4.459647 4.091567 11.162761 35 H 7.436359 6.922623 6.593570 5.452693 10.782491 36 H 6.025194 4.877272 4.034290 2.572556 9.729397 37 H 10.053629 8.034613 8.076667 3.349954 7.730826 38 H 11.848670 9.954036 9.787903 4.091133 5.633082 39 H 13.947625 12.179432 11.880907 5.839057 3.491420 40 H 12.490688 11.277789 10.588521 4.862321 3.493120 41 H 10.072688 8.805427 8.150416 2.479545 5.649043 42 H 3.933691 3.307775 2.068832 4.963556 12.162974 43 H 4.155327 2.793124 2.085135 5.137908 12.490929 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056005 3.614078 1.517783 0.000000 15 C 4.654850 4.120613 2.693074 1.573479 0.000000 16 C 5.038182 5.037451 3.893087 2.590238 1.478391 17 C 5.759775 5.733828 4.989416 3.827470 2.450419 18 C 6.331667 5.873793 5.309211 4.374400 2.812933 19 C 5.818007 4.965150 4.518236 3.898673 2.437182 20 C 4.878545 3.906460 3.186190 2.687682 1.468869 21 C 5.475389 4.790904 2.598836 1.468530 1.585098 22 C 6.609710 6.175648 3.886449 2.620481 2.680349 23 C 8.506552 8.407127 6.088696 4.793841 4.887825 24 C 8.795542 8.379665 6.047587 4.835641 4.717445 25 C 10.194081 9.650829 7.331282 6.190362 5.944759 26 C 11.282929 10.868202 8.495766 7.333902 7.184829 27 C 12.573548 12.061106 9.705415 8.585059 8.351766 28 C 12.879489 12.170501 9.899593 8.852741 8.472452 29 C 11.946562 11.104273 8.927308 7.939534 7.458240 30 C 10.582903 9.801030 7.599513 6.570242 6.128361 31 C 14.275227 13.507081 11.260967 10.247773 9.827283 32 H 1.080222 3.136797 4.463228 4.872366 5.422559 33 H 3.150749 1.079561 2.876239 4.063175 4.429502 34 H 5.114291 5.456703 4.160450 2.759037 2.218837 35 H 7.388880 6.923155 6.350475 5.378569 3.808662 36 H 5.948080 4.887849 2.756672 2.177049 2.211845 37 H 9.280630 9.331244 7.031291 5.734903 5.865360 38 H 11.217265 10.980690 8.581490 7.387973 7.381972 39 H 13.426786 12.996845 10.610762 9.476778 9.301057 40 H 12.369680 11.384701 9.321368 8.419805 7.838529 41 H 9.905299 8.995769 6.904463 5.948998 5.399672 42 H 4.146003 2.666483 1.086265 2.176918 2.909637 43 H 3.904387 3.175237 1.092908 2.120222 3.563529 16 17 18 19 20 16 C 0.000000 17 C 1.346652 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777402 2.384527 1.351618 0.000000 20 C 2.440046 2.729346 2.348783 1.337110 0.000000 21 C 2.639433 3.736328 4.063116 3.647049 2.644790 22 C 3.099927 4.140122 4.651126 4.587269 3.859702 23 C 4.749016 5.598113 6.322309 6.625531 6.125574 24 C 4.816328 5.540970 5.958134 6.140084 5.726264 25 C 6.051651 6.590507 6.814219 7.020208 6.768543 26 C 7.167260 7.706663 8.040084 8.342165 8.096234 27 C 8.355335 8.782894 8.981255 9.285601 9.141800 28 C 8.586413 8.895673 8.866548 9.092065 9.055690 29 C 7.689859 7.958199 7.780280 7.903440 7.898044 30 C 6.381983 6.755377 6.677941 6.777862 6.667295 31 C 9.942672 10.175533 10.060868 10.290288 10.328264 32 H 5.565079 6.211097 6.909987 6.552793 5.720070 33 H 5.519504 6.128464 6.022440 4.935673 3.927274 34 H 1.082042 2.111934 3.397448 3.859321 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326851 36 H 3.478510 4.389710 4.380095 3.703768 2.710571 37 H 5.578376 6.372531 7.184045 7.592915 7.136263 38 H 7.267392 7.897243 8.411224 8.766398 8.440129 39 H 9.239968 9.677532 9.946978 10.301782 10.149777 40 H 8.149437 8.314339 7.949757 7.997507 8.087849 41 H 5.790777 6.124667 5.892578 5.867720 5.777382 42 H 4.306615 5.248781 5.273362 4.272660 2.967534 43 H 4.679046 5.877248 6.294617 5.553844 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093677 4.721356 3.029047 2.508472 1.400524 27 C 7.279200 5.973947 4.410346 3.779687 2.421918 28 C 7.450846 6.309428 5.209880 4.270527 2.794738 29 C 6.491341 5.521351 4.950592 3.765263 2.421938 30 C 5.131752 4.136494 3.768431 2.486132 1.399974 31 C 8.829008 7.727454 6.621134 5.705848 4.230073 32 H 6.300762 7.323043 9.049687 9.458538 10.885541 33 H 5.007825 6.460110 8.795744 8.607179 9.783351 34 H 2.958764 3.073021 4.309333 4.679903 6.007664 35 H 4.901612 5.297832 6.721035 6.270072 6.935888 36 H 1.085128 2.129157 4.479519 3.911483 4.949067 37 H 4.931960 3.482944 1.080086 2.211125 2.943507 38 H 6.288565 4.840782 2.737961 2.738085 2.162528 39 H 8.220285 6.865576 5.071769 4.653483 3.404588 40 H 6.952187 6.157077 5.889961 4.632744 3.404698 41 H 4.482521 3.743052 4.034682 2.678468 2.147337 42 H 2.758342 4.153783 6.486900 6.217224 7.368763 43 H 3.079322 4.114854 6.092301 6.150195 7.438010 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916811 13.233451 13.607435 12.724193 11.350947 33 H 11.054315 12.178767 12.173426 11.038290 9.790391 34 H 6.978895 8.239939 8.644916 7.892732 6.566198 35 H 8.115248 8.935471 8.728534 7.651995 6.682287 36 H 6.252242 7.321422 7.322286 6.251633 4.964243 37 H 2.923189 4.253367 5.283246 5.303817 4.304277 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610636 9.731577 9.776952 8.708704 7.441654 43 H 8.506151 9.732171 10.013868 9.130717 7.814727 31 32 33 34 35 31 C 0.000000 32 H 15.015938 0.000000 33 H 13.462114 4.166288 0.000000 34 H 10.032588 5.508594 6.080822 0.000000 35 H 9.832908 7.931989 7.018344 4.190829 0.000000 36 H 8.640107 6.871129 4.871143 3.968226 5.152919 37 H 6.623089 9.745343 9.773906 5.012575 7.523122 38 H 4.583197 11.782323 11.260451 6.919331 8.556619 39 H 2.675307 14.049689 13.150986 9.044140 9.888519 40 H 2.676166 13.188650 11.224778 8.475698 7.744272 41 H 4.596527 10.717811 8.918645 6.129733 5.927852 42 H 11.084945 5.195145 2.573225 4.783075 6.261057 43 H 11.377330 4.811189 3.529857 4.756749 7.320704 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590221 2.280121 0.000000 39 H 8.311038 4.707125 2.454276 0.000000 40 H 6.582403 6.321480 4.956178 4.302434 0.000000 41 H 4.185693 4.775801 4.295743 4.955199 2.475998 42 H 2.492357 7.493155 8.823816 10.686755 8.987153 43 H 3.221972 6.970014 8.510215 10.583703 9.587354 41 42 43 41 H 0.000000 42 H 6.647928 0.000000 43 H 7.215584 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252954 0.0642916 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3155466761 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2814156655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2247 2164. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2359 1840. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001564 -0.000000362 0.000000045 2 9 -0.000000167 -0.000002527 -0.000000171 3 9 -0.000001393 0.000001129 -0.000000049 4 8 0.000001569 0.000000531 0.000000142 5 1 0.000001700 0.000000673 0.000000178 6 7 0.000000502 0.000001945 0.000000063 7 7 0.000001394 0.000001322 0.000000230 8 7 0.000000527 0.000001867 0.000000141 9 7 0.000000019 -0.000000026 0.000000094 10 7 -0.000001688 -0.000001522 -0.000000252 11 6 0.000001188 0.000001479 0.000000317 12 6 -0.000000096 0.000002055 0.000000119 13 6 0.000000338 0.000001898 0.000000134 14 6 0.000000521 0.000000985 0.000000058 15 6 -0.000000177 0.000000033 -0.000000068 16 6 0.000000065 -0.000000825 -0.000000097 17 6 -0.000000452 -0.000001685 -0.000000134 18 6 -0.000001516 -0.000001331 -0.000000179 19 6 -0.000001789 -0.000000490 -0.000000147 20 6 -0.000001194 0.000000273 -0.000000048 21 6 0.000000063 0.000000630 0.000000144 22 6 0.000000525 0.000000121 0.000000058 23 6 0.000001479 -0.000000640 -0.000000010 24 6 0.000000508 -0.000000429 0.000000013 25 6 0.000000020 -0.000000645 -0.000000052 26 6 0.000000571 -0.000000998 -0.000000122 27 6 0.000000069 -0.000001221 -0.000000054 28 6 -0.000000844 -0.000001182 -0.000000232 29 6 -0.000001368 -0.000000736 -0.000000133 30 6 -0.000000950 -0.000000701 -0.000000141 31 6 -0.000001438 -0.000001266 -0.000000010 32 1 0.000001748 0.000001113 0.000000192 33 1 -0.000000686 0.000002551 0.000000140 34 1 0.000000904 -0.000001079 -0.000000052 35 1 -0.000001973 -0.000002014 -0.000000222 36 1 -0.000000532 0.000001163 0.000000040 37 1 0.000001972 -0.000001083 0.000000048 38 1 0.000001312 -0.000001115 0.000000007 39 1 0.000000506 -0.000001487 -0.000000063 40 1 -0.000002163 -0.000000686 -0.000000169 41 1 -0.000001347 -0.000000307 -0.000000118 42 1 -0.000000300 0.000002216 0.000000134 43 1 0.000001008 0.000002373 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002551 RMS 0.000001004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000078 Search for a local minimum. Step number 43 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 43 DE= -4.55D-13 DEPred=-7.37D-12 R= 6.17D-02 Trust test= 6.17D-02 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 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= 0 1 0 Eigenvalues --- 0.00130 0.00196 0.00338 0.00963 0.01113 Eigenvalues --- 0.01227 0.01468 0.01521 0.01582 0.01798 Eigenvalues --- 0.01866 0.01897 0.01956 0.02029 0.02092 Eigenvalues --- 0.02098 0.02138 0.02152 0.02159 0.02190 Eigenvalues --- 0.02196 0.02212 0.02222 0.02246 0.02363 Eigenvalues --- 0.02435 0.02485 0.02518 0.02538 0.02596 Eigenvalues --- 0.02802 0.03303 0.04893 0.05064 0.05320 Eigenvalues --- 0.05569 0.05870 0.06509 0.06636 0.07090 Eigenvalues --- 0.07640 0.08223 0.09159 0.10039 0.12200 Eigenvalues --- 0.12953 0.15398 0.15800 0.15888 0.15957 Eigenvalues --- 0.15989 0.16001 0.16007 0.16011 0.16120 Eigenvalues --- 0.16634 0.17688 0.18066 0.20383 0.20774 Eigenvalues --- 0.21997 0.22446 0.22835 0.22965 0.23751 Eigenvalues --- 0.23927 0.24148 0.24397 0.24637 0.24926 Eigenvalues --- 0.24988 0.25133 0.25345 0.25974 0.28178 Eigenvalues --- 0.29109 0.29936 0.30629 0.30910 0.32442 Eigenvalues --- 0.32891 0.33417 0.34347 0.34786 0.34996 Eigenvalues --- 0.35086 0.35132 0.35263 0.35364 0.35385 Eigenvalues --- 0.35429 0.35467 0.35593 0.35663 0.35785 Eigenvalues --- 0.35979 0.36091 0.36268 0.40239 0.40789 Eigenvalues --- 0.42056 0.42545 0.44510 0.45805 0.46498 Eigenvalues --- 0.46676 0.47873 0.48351 0.48990 0.50192 Eigenvalues --- 0.50471 0.51147 0.51695 0.52466 0.53260 Eigenvalues --- 0.55576 0.56494 0.56981 0.57987 0.60568 Eigenvalues --- 0.64385 0.67420 1.28300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.54648197D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40413 0.59587 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 -0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 -0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 -0.00000 0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97345 0.00000 -0.00000 0.00000 0.00000 2.97345 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79375 0.00000 0.00000 -0.00000 -0.00000 2.79375 R24 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 -0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 -0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 -0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 -0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 -0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 -0.00000 0.00000 0.00000 2.04107 R36 2.78908 -0.00000 -0.00000 0.00000 0.00000 2.78908 R37 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 -0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 -0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 0.00000 -0.00000 0.00000 -0.00000 2.04836 R43 2.64390 0.00000 -0.00000 -0.00000 -0.00000 2.64390 R44 2.71239 0.00000 -0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 -0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 -0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 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0.00000 2.11846 A59 2.08780 -0.00000 -0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 -0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 -0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 -0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 0.00000 -0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 -0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 -0.00000 0.00000 0.00000 2.09253 A69 2.09395 0.00000 0.00000 -0.00000 0.00000 2.09395 A70 2.08875 -0.00000 -0.00000 0.00000 0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 -0.00000 0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 -0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 -0.00000 -0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 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3.07868 0.00000 0.00001 -0.00001 0.00000 3.07868 D55 -2.52966 0.00000 0.00000 -0.00001 -0.00001 -2.52967 D56 0.50616 0.00000 0.00000 -0.00001 -0.00000 0.50616 D57 1.20080 0.00000 0.00001 -0.00001 -0.00001 1.20079 D58 -2.04657 0.00000 0.00001 -0.00001 -0.00000 -2.04657 D59 -0.22920 -0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56899 -0.00000 0.00000 -0.00000 -0.00000 -2.56899 D61 2.28200 -0.00000 -0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 -0.00000 -0.00000 -0.00000 -0.00000 -0.05778 D63 3.13067 0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47430 0.00000 0.00000 -0.00000 -0.00000 0.47430 D69 0.48987 0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 0.00000 0.00000 -0.00000 -0.00000 -2.47650 D71 -0.25570 -0.00000 -0.00000 0.00000 0.00000 -0.25569 D72 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-3.13236 D90 0.02159 -0.00000 -0.00000 -0.00000 -0.00000 0.02159 D91 0.00883 0.00000 -0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13434 D94 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D95 -0.00686 0.00000 0.00000 0.00000 0.00000 -0.00686 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12465 -0.00000 -0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 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 0.000019 0.000004 NO Predicted change in Energy=-1.823025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708076 5.250749 7.303194 2 9 0 -1.091572 8.017515 3.885160 3 9 0 3.926365 9.708386 4.030438 4 8 0 3.114423 5.636640 4.849333 5 1 0 3.289047 5.419096 3.912003 6 7 0 5.231295 7.470080 0.931288 7 7 0 4.367663 6.040588 2.442231 8 7 0 4.965559 7.083305 3.066991 9 7 0 2.060519 7.508351 8.471418 10 7 0 -0.517430 9.401921 15.385891 11 6 0 4.550995 6.321878 1.164608 12 6 0 5.469449 7.922552 2.151280 13 6 0 4.957405 7.164341 4.517653 14 6 0 3.556736 6.923826 5.050517 15 6 0 2.444228 8.031719 4.946891 16 6 0 1.085434 7.559566 4.605732 17 6 0 0.142510 8.435636 4.209668 18 6 0 0.383109 9.855047 4.363923 19 6 0 1.672076 10.260703 4.334293 20 6 0 2.684710 9.396695 4.460491 21 6 0 3.107297 7.546322 6.302349 22 6 0 2.326259 6.878725 7.363700 23 6 0 1.051691 5.472455 8.871407 24 6 0 1.337737 6.723952 9.342314 25 6 0 0.940409 7.282700 10.649322 26 6 0 0.404837 6.470860 11.657065 27 6 0 0.026036 7.010864 12.875465 28 6 0 0.185226 8.382414 13.105109 29 6 0 0.725770 9.203163 12.109301 30 6 0 1.098976 8.652061 10.893519 31 6 0 -0.203347 8.946359 14.366523 32 1 0 4.181076 5.675162 0.382432 33 1 0 5.988321 8.832244 2.413355 34 1 0 0.853047 6.506353 4.692652 35 1 0 -0.451534 10.488809 4.658480 36 1 0 3.749344 8.320814 6.709092 37 1 0 0.490841 4.681450 9.347162 38 1 0 0.289970 5.404099 11.500388 39 1 0 -0.386392 6.375153 13.650518 40 1 0 0.849670 10.264948 12.289424 41 1 0 1.518037 9.281389 10.117681 42 1 0 5.348614 8.135682 4.806484 43 1 0 5.602513 6.381425 4.924257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213058 0.000000 3 F 5.958378 5.297154 0.000000 4 O 2.854499 4.928346 4.231898 0.000000 5 H 3.745396 5.093361 4.337997 0.977960 0.000000 6 N 7.611813 7.000264 4.039504 4.815986 4.106522 7 N 5.596983 5.982770 4.021181 2.743706 1.926108 8 N 5.649326 6.183122 2.983154 2.948947 2.508850 9 N 2.566268 5.588263 5.295643 4.211118 5.163578 10 N 9.354950 11.597975 12.197849 11.763790 12.728011 11 C 6.849216 6.489619 4.480133 4.013787 3.155266 12 C 6.915828 6.786925 3.016877 4.248650 3.757870 13 C 4.688200 6.141505 2.787937 2.416705 2.489199 14 C 3.360252 4.915382 2.988471 1.375851 1.905803 15 C 3.718586 3.691796 2.418228 2.488993 2.934368 16 C 3.604805 2.338439 3.608224 2.806026 3.149410 17 C 4.707908 1.342792 3.996195 4.132289 4.369074 18 C 5.620891 2.404251 3.561936 5.048828 5.322252 19 C 5.823685 3.587668 2.340769 4.871097 5.121922 20 C 5.120903 4.061213 1.350483 3.804453 4.060462 21 C 2.868653 4.867785 3.241447 2.399623 3.204977 22 C 1.742446 5.007858 4.655959 2.913077 3.869327 23 C 1.714434 5.994461 7.045697 4.523151 5.440983 24 C 2.542732 6.111904 6.619960 4.952347 5.915956 25 C 3.989325 7.100900 7.655685 6.409035 7.374320 26 C 4.705666 8.064359 9.002676 7.374483 8.331319 27 C 6.080910 9.115260 10.036120 8.708928 9.670813 28 C 6.766728 9.315085 9.904745 9.180267 10.145351 29 C 6.299616 8.505585 8.704429 8.434031 9.385374 30 C 4.983008 7.370091 7.497455 7.048900 7.999378 31 C 8.197663 10.559860 11.156605 10.608428 11.573046 32 H 7.361577 6.749559 5.444238 4.592650 3.649542 33 H 7.420117 7.277011 2.763014 4.940158 4.602348 34 H 3.020355 2.591755 4.487407 2.427915 2.779504 35 H 6.252655 2.667389 4.491046 6.024618 6.344380 36 H 3.734305 5.612580 3.021900 3.326653 4.056544 37 H 2.446133 6.592937 8.083345 5.293963 6.157519 38 H 4.432942 8.168861 9.356837 7.229671 8.159551 39 H 6.777875 9.927580 11.056955 9.500630 10.452826 40 H 7.123310 8.913530 8.831005 9.050155 9.980683 41 H 4.919707 6.873991 6.560251 6.602132 7.520920 42 H 5.273511 6.506827 2.257971 3.352410 3.524451 43 H 4.701533 6.969023 3.831065 2.598251 2.702381 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179782 6.620297 6.150427 0.000000 10 N 15.675311 14.237311 13.681902 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408455 12 C 1.322811 2.200085 1.340435 7.192809 14.600896 13 C 3.609779 2.432693 1.452946 4.913507 12.373325 14 C 4.480021 2.870691 2.438153 3.779272 11.382431 15 C 4.920188 3.733300 3.284909 3.583774 10.937165 16 C 5.540552 4.214387 4.201181 3.987097 11.053292 17 C 6.129911 5.168365 5.137734 4.764570 11.237312 18 C 6.401247 5.841204 5.510303 5.019184 11.067975 19 C 5.660041 5.353079 4.748573 4.984188 11.299082 20 C 4.759434 4.262529 3.534953 4.476940 11.384994 21 C 5.776286 4.330851 3.759663 2.408744 9.954528 22 C 7.082715 5.393576 5.046728 1.301571 8.877423 23 C 9.192664 7.256221 7.183624 2.307076 7.767970 24 C 9.298487 7.566940 7.257404 1.377009 6.865711 25 C 10.624829 8.980271 8.586812 2.459437 5.389942 26 C 11.804043 10.040035 9.744981 3.737114 4.831753 27 C 13.037215 11.342114 10.982273 4.876705 3.509237 28 C 13.209734 11.690761 11.193886 5.074623 2.595205 29 C 12.175849 10.803588 10.209455 4.229437 3.510141 30 C 10.849848 9.430185 8.869387 2.845912 4.832852 31 C 14.567781 13.096808 12.564553 6.476513 1.159869 32 H 2.150799 2.100267 3.131316 8.560902 16.157613 33 H 2.150605 3.228113 2.128866 7.340330 14.523636 34 H 5.851981 4.199269 4.459642 4.091583 11.162789 35 H 7.436345 6.922650 6.593572 5.452709 10.782532 36 H 6.025192 4.877279 4.034291 2.572552 9.729388 37 H 10.053621 8.034618 8.076668 3.349953 7.730828 38 H 11.848664 9.954040 9.787903 4.091134 5.633082 39 H 13.947619 12.179436 11.880905 5.839057 3.491421 40 H 12.490683 11.277797 10.588516 4.862320 3.493120 41 H 10.072683 8.805436 8.150412 2.479543 5.649043 42 H 3.933692 3.307775 2.068832 4.963552 12.162963 43 H 4.155331 2.793113 2.085134 5.137901 12.490911 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056006 3.614069 1.517783 0.000000 15 C 4.654857 4.120597 2.693075 1.573480 0.000000 16 C 5.038186 5.037428 3.893087 2.590238 1.478391 17 C 5.759783 5.733802 4.989415 3.827471 2.450418 18 C 6.331680 5.873770 5.309211 4.374400 2.812932 19 C 5.818026 4.965132 4.518237 3.898675 2.437183 20 C 4.878562 3.906446 3.186191 2.687683 1.468869 21 C 5.475392 4.790896 2.598836 1.468530 1.585099 22 C 6.609710 6.175641 3.886450 2.620481 2.680350 23 C 8.506550 8.407120 6.088699 4.793843 4.887823 24 C 8.795543 8.379657 6.047586 4.835641 4.717448 25 C 10.194083 9.650820 7.331278 6.190362 5.944764 26 C 11.282929 10.868194 8.495764 7.333902 7.184834 27 C 12.573549 12.061097 9.705411 8.585059 8.351772 28 C 12.879492 12.170491 9.899586 8.852740 8.472461 29 C 11.946567 11.104262 8.927298 7.939532 7.458250 30 C 10.582907 9.801019 7.599505 6.570241 6.128370 31 C 14.275231 13.507070 11.260959 10.247772 9.827292 32 H 1.080222 3.136797 4.463227 4.872369 5.422572 33 H 3.150749 1.079561 2.876240 4.063162 4.429474 34 H 5.114289 5.456680 4.160448 2.759037 2.218836 35 H 7.388894 6.923132 6.350476 5.378570 3.808662 36 H 5.948083 4.887844 2.756673 2.177049 2.211844 37 H 9.280628 9.331238 7.031295 5.734904 5.865357 38 H 11.217263 10.980684 8.581491 7.387974 7.381973 39 H 13.426786 12.996837 10.610759 9.476778 9.301061 40 H 12.369687 11.384688 9.321356 8.419802 7.838540 41 H 9.905305 8.995757 6.904453 5.948996 5.399683 42 H 4.146004 2.666483 1.086265 2.176918 2.909635 43 H 3.904383 3.175245 1.092908 2.120222 3.563530 16 17 18 19 20 16 C 0.000000 17 C 1.346652 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777404 2.384528 1.351618 0.000000 20 C 2.440046 2.729345 2.348783 1.337110 0.000000 21 C 2.639435 3.736329 4.063116 3.647050 2.644788 22 C 3.099931 4.140126 4.651127 4.587269 3.859699 23 C 4.749015 5.598112 6.322304 6.625526 6.125568 24 C 4.816338 5.540982 5.958141 6.140086 5.726263 25 C 6.051666 6.590527 6.814235 7.020216 6.768544 26 C 7.167272 7.706678 8.040094 8.342170 8.096234 27 C 8.355351 8.782914 8.981271 9.285608 9.141801 28 C 8.586434 8.895702 8.866574 9.092079 9.055694 29 C 7.689884 7.958234 7.780312 7.903457 7.898050 30 C 6.382006 6.755408 6.677969 6.777877 6.667300 31 C 9.942695 10.175566 10.060897 10.290303 10.328269 32 H 5.565092 6.211117 6.910012 6.552822 5.720095 33 H 5.519468 6.128421 6.022395 4.935632 3.927240 34 H 1.082042 2.111934 3.397448 3.859322 3.429717 35 H 3.308401 2.183996 1.088598 2.160289 3.326851 36 H 3.478511 4.389710 4.380095 3.703766 2.710566 37 H 5.578373 6.372526 7.184037 7.592907 7.136256 38 H 7.267398 7.897249 8.411227 8.766398 8.440127 39 H 9.239981 9.677550 9.946992 10.301788 10.149777 40 H 8.149466 8.314379 7.949796 7.997529 8.087856 41 H 5.790804 6.124703 5.892613 5.867739 5.777389 42 H 4.306613 5.248778 5.273359 4.272658 2.967532 43 H 4.679046 5.877248 6.294617 5.553844 4.221434 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217215 1.367414 0.000000 25 C 4.864265 3.588745 2.539755 1.475920 0.000000 26 C 6.093676 4.721356 3.029047 2.508472 1.400524 27 C 7.279199 5.973947 4.410347 3.779688 2.421918 28 C 7.450845 6.309428 5.209881 4.270527 2.794738 29 C 6.491339 5.521350 4.950592 3.765263 2.421938 30 C 5.131750 4.136493 3.768431 2.486132 1.399973 31 C 8.829007 7.727454 6.621135 5.705848 4.230073 32 H 6.300767 7.323047 9.049687 9.458542 10.885547 33 H 5.007811 6.460097 8.795734 8.607165 9.783335 34 H 2.958767 3.073029 4.309338 4.679917 6.007683 35 H 4.901614 5.297834 6.721030 6.270082 6.935908 36 H 1.085128 2.129156 4.479519 3.911480 4.949062 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288565 4.840783 2.737961 2.738085 2.162528 39 H 8.220285 6.865577 5.071770 4.653483 3.404588 40 H 6.952185 6.157076 5.889962 4.632744 3.404698 41 H 4.482518 3.743052 4.034683 2.678467 2.147337 42 H 2.758343 4.153784 6.486904 6.217223 7.368759 43 H 3.079321 4.114854 6.092306 6.150192 7.438002 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916815 13.233456 13.607444 12.724205 11.350958 33 H 11.054302 12.178753 12.173407 11.038269 9.790370 34 H 6.978911 8.239958 8.644941 7.892759 6.566224 35 H 8.115262 8.935492 8.728568 7.652036 6.682323 36 H 6.252240 7.321418 7.322279 6.251624 4.964234 37 H 2.923190 4.253368 5.283247 5.303819 4.304278 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157154 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610634 9.731573 9.776943 8.708693 7.441645 43 H 8.506147 9.732163 10.013854 9.130699 7.814712 31 32 33 34 35 31 C 0.000000 32 H 15.015948 0.000000 33 H 13.462094 4.166288 0.000000 34 H 10.032615 5.508599 6.080790 0.000000 35 H 9.832947 7.932015 7.018299 4.190829 0.000000 36 H 8.640100 6.871135 4.871132 3.968228 5.152920 37 H 6.623091 9.745342 9.773897 5.012577 7.523113 38 H 4.583197 11.782322 11.260441 6.919341 8.556623 39 H 2.675307 14.049693 13.150973 9.044157 9.888536 40 H 2.676166 13.188664 11.224754 8.475729 7.744323 41 H 4.596527 10.717823 8.918621 6.129761 5.927896 42 H 11.084936 5.195146 2.573225 4.783073 6.261056 43 H 11.377313 4.811182 3.529871 4.756750 7.320705 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590221 2.280121 0.000000 39 H 8.311035 4.707127 2.454276 0.000000 40 H 6.582391 6.321481 4.956178 4.302434 0.000000 41 H 4.185680 4.775801 4.295743 4.955199 2.475998 42 H 2.492359 7.493160 8.823818 10.686753 8.987138 43 H 3.221971 6.970021 8.510215 10.583697 9.587332 41 42 43 41 H 0.000000 42 H 6.647915 0.000000 43 H 7.215565 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252946 0.0642916 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3151022400 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2809712415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000018 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3335 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1755. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2515 1386. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001740 -0.000000297 0.000000127 2 9 -0.000000092 -0.000002475 -0.000000149 3 9 -0.000001366 0.000001109 -0.000000118 4 8 0.000001533 0.000000571 0.000000101 5 1 0.000001715 0.000000690 0.000000216 6 7 0.000000515 0.000001799 0.000000268 7 7 0.000000952 0.000001472 0.000000174 8 7 0.000000574 0.000001802 0.000000186 9 7 -0.000000041 0.000000048 -0.000000055 10 7 -0.000001791 -0.000001469 -0.000000149 11 6 0.000001244 0.000001521 0.000000122 12 6 0.000000159 0.000002139 -0.000000017 13 6 0.000000481 0.000001936 0.000000255 14 6 0.000000458 0.000000755 0.000000143 15 6 -0.000000006 0.000000204 0.000000087 16 6 0.000000082 -0.000000930 -0.000000107 17 6 -0.000000611 -0.000001685 -0.000000183 18 6 -0.000001364 -0.000001229 -0.000000206 19 6 -0.000001841 -0.000000745 -0.000000134 20 6 -0.000001333 0.000000440 -0.000000094 21 6 0.000000071 0.000000700 0.000000026 22 6 0.000000460 0.000000147 0.000000026 23 6 0.000001445 -0.000000732 0.000000109 24 6 0.000000466 -0.000000543 -0.000000026 25 6 0.000000060 -0.000000711 -0.000000056 26 6 0.000000539 -0.000001058 0.000000043 27 6 0.000000133 -0.000001137 -0.000000062 28 6 -0.000000931 -0.000001055 -0.000000009 29 6 -0.000001476 -0.000000851 -0.000000073 30 6 -0.000000950 -0.000000474 -0.000000062 31 6 -0.000001231 -0.000001471 -0.000000517 32 1 0.000001649 0.000001158 0.000000217 33 1 -0.000000610 0.000002467 0.000000132 34 1 0.000000887 -0.000001101 -0.000000005 35 1 -0.000002011 -0.000002023 -0.000000242 36 1 -0.000000511 0.000001125 0.000000061 37 1 0.000001997 -0.000001079 0.000000070 38 1 0.000001356 -0.000001126 0.000000009 39 1 0.000000547 -0.000001502 -0.000000099 40 1 -0.000002209 -0.000000692 -0.000000228 41 1 -0.000001384 -0.000000307 -0.000000118 42 1 -0.000000257 0.000002213 0.000000127 43 1 0.000000953 0.000002395 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002475 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000534 RMS 0.000000107 Search for a local minimum. Step number 44 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 44 DE= -6.82D-12 DEPred=-1.82D-11 R= 3.74D-01 Trust test= 3.74D-01 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 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 0 1 0 Eigenvalues --- 0.00162 0.00210 0.00387 0.00933 0.01099 Eigenvalues --- 0.01217 0.01490 0.01563 0.01577 0.01799 Eigenvalues --- 0.01868 0.01902 0.01955 0.02033 0.02084 Eigenvalues --- 0.02098 0.02120 0.02152 0.02159 0.02191 Eigenvalues --- 0.02198 0.02212 0.02222 0.02236 0.02355 Eigenvalues --- 0.02458 0.02480 0.02515 0.02567 0.02620 Eigenvalues --- 0.02914 0.03309 0.04469 0.05076 0.05324 Eigenvalues --- 0.05550 0.05795 0.06501 0.06582 0.07055 Eigenvalues --- 0.07569 0.08229 0.09120 0.10059 0.12202 Eigenvalues --- 0.13081 0.15126 0.15823 0.15881 0.15947 Eigenvalues --- 0.15988 0.16000 0.16008 0.16011 0.16115 Eigenvalues --- 0.16625 0.17665 0.18048 0.20382 0.20815 Eigenvalues --- 0.21990 0.22242 0.22796 0.22962 0.23795 Eigenvalues --- 0.23929 0.24170 0.24400 0.24520 0.24908 Eigenvalues --- 0.24999 0.25048 0.25480 0.25971 0.27980 Eigenvalues --- 0.29055 0.29841 0.30464 0.30950 0.32356 Eigenvalues --- 0.32956 0.33318 0.34325 0.34745 0.34991 Eigenvalues --- 0.35073 0.35127 0.35257 0.35359 0.35403 Eigenvalues --- 0.35434 0.35479 0.35602 0.35627 0.35776 Eigenvalues --- 0.35982 0.36078 0.36407 0.40353 0.40906 Eigenvalues --- 0.42081 0.42546 0.44235 0.45807 0.46433 Eigenvalues --- 0.46647 0.47882 0.48378 0.48903 0.50141 Eigenvalues --- 0.50411 0.51051 0.51470 0.52353 0.53257 Eigenvalues --- 0.55225 0.56498 0.56956 0.57966 0.60450 Eigenvalues --- 0.64398 0.67232 1.28389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.27111539D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36146 0.63854 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29275 -0.00000 -0.00000 -0.00000 -0.00000 3.29274 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 0.00000 0.00000 2.49975 R9 2.55991 0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 -0.00000 0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 0.00000 0.00000 2.06530 R21 2.97345 0.00000 -0.00000 -0.00001 -0.00001 2.97343 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79375 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73614 R29 2.55419 -0.00000 -0.00000 -0.00000 -0.00000 2.55418 R30 2.05715 0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 -0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 -0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 -0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 -0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 0.00000 -0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 0.00000 2.64509 R42 2.04836 -0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 -0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 -0.00000 -0.00000 -0.00000 -0.00001 1.86591 A3 1.79411 0.00000 0.00000 -0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 -0.00000 0.00000 0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 -0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 -0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 -0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 -0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 -0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 -0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87611 -0.00000 -0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 -0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 -0.00000 -0.00000 -0.00000 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A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 -0.00000 0.00000 0.00000 2.10760 A62 2.10230 -0.00000 -0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 -0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 -0.00000 -0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 -0.00000 0.00000 0.00000 2.09395 A70 2.08875 0.00000 -0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 -0.00000 -0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 -0.00000 0.00000 -0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 -0.00000 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-2.52967 0.00000 0.00000 0.00003 0.00004 -2.52963 D56 0.50616 0.00000 0.00000 0.00002 0.00002 0.50618 D57 1.20079 0.00000 0.00000 0.00004 0.00005 1.20084 D58 -2.04657 0.00000 0.00000 0.00003 0.00003 -2.04653 D59 -0.22920 0.00000 0.00000 0.00001 0.00001 -0.22919 D60 -2.56899 0.00000 0.00000 0.00001 0.00001 -2.56898 D61 2.28200 0.00000 0.00000 -0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00001 3.13068 D64 -0.20537 0.00000 0.00000 0.00001 0.00001 -0.20536 D65 -0.02780 -0.00000 -0.00000 0.00000 -0.00000 -0.02780 D66 2.91935 -0.00000 -0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00001 0.00001 -2.84251 D68 0.47430 -0.00000 0.00000 0.00001 0.00001 0.47432 D69 0.48987 0.00000 0.00000 0.00001 0.00001 0.48988 D70 -2.47650 0.00000 0.00000 0.00001 0.00001 -2.47648 D71 -0.25569 -0.00000 -0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 -0.00000 -0.00001 -0.00001 2.69895 D73 2.78066 -0.00000 -0.00000 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-0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 -0.00000 -0.00000 0.00000 0.00000 3.13434 D94 -0.00618 -0.00000 -0.00000 0.00000 -0.00000 -0.00618 D95 -0.00686 -0.00000 -0.00000 0.00000 0.00000 -0.00685 D96 3.13581 0.00000 -0.00000 0.00000 0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 -0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 -0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 -0.00000 0.00000 0.00000 3.13404 D104 -0.00422 -0.00000 -0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-6.326804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708058 5.250761 7.303185 2 9 0 -1.091600 8.017472 3.885176 3 9 0 3.926315 9.708378 4.030362 4 8 0 3.114437 5.636640 4.849340 5 1 0 3.289043 5.419104 3.912004 6 7 0 5.231378 7.470067 0.931298 7 7 0 4.367639 6.040628 2.442229 8 7 0 4.965569 7.083320 3.066997 9 7 0 2.060514 7.508358 8.471415 10 7 0 -0.517400 9.401919 15.385904 11 6 0 4.551017 6.321899 1.164608 12 6 0 5.469523 7.922536 2.151293 13 6 0 4.957401 7.164363 4.517659 14 6 0 3.556731 6.923836 5.050513 15 6 0 2.444212 8.031708 4.946873 16 6 0 1.085420 7.559540 4.605719 17 6 0 0.142482 8.435602 4.209674 18 6 0 0.383068 9.855017 4.363938 19 6 0 1.672030 10.260678 4.334286 20 6 0 2.684678 9.396684 4.460460 21 6 0 3.107279 7.546335 6.302341 22 6 0 2.326246 6.878735 7.363693 23 6 0 1.051679 5.472464 8.871401 24 6 0 1.337732 6.723959 9.342311 25 6 0 0.940411 7.282705 10.649323 26 6 0 0.404797 6.470872 11.657050 27 6 0 0.026003 7.010874 12.875453 28 6 0 0.185243 8.382415 13.105116 29 6 0 0.725830 9.203156 12.109325 30 6 0 1.099027 8.652057 10.893540 31 6 0 -0.203322 8.946358 14.366533 32 1 0 4.181086 5.675196 0.382428 33 1 0 5.988433 8.832205 2.413374 34 1 0 0.853046 6.506324 4.692632 35 1 0 -0.451573 10.488768 4.658522 36 1 0 3.749314 8.320838 6.709081 37 1 0 0.490829 4.681458 9.347156 38 1 0 0.289888 5.404118 11.500356 39 1 0 -0.386459 6.375169 13.650492 40 1 0 0.849768 10.264934 12.289464 41 1 0 1.518121 9.281379 10.117715 42 1 0 5.348595 8.135711 4.806487 43 1 0 5.602514 6.381457 4.924274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213018 0.000000 3 F 5.958388 5.297142 0.000000 4 O 2.854499 4.928359 4.231894 0.000000 5 H 3.745392 5.093356 4.337971 0.977961 0.000000 6 N 7.611836 7.000364 4.039483 4.816009 4.106546 7 N 5.596978 5.982750 4.021110 2.743703 1.926110 8 N 5.649332 6.183151 2.983128 2.948953 2.508863 9 N 2.566267 5.588257 5.295683 4.211118 5.163574 10 N 9.354951 11.597980 12.197904 11.763790 12.728008 11 C 6.849225 6.489652 4.480071 4.013800 3.155282 12 C 6.915851 6.787025 3.016890 4.248672 3.757895 13 C 4.688205 6.141518 2.787940 2.416706 2.489209 14 C 3.360253 4.915387 2.988474 1.375852 1.905801 15 C 3.718574 3.691798 2.418231 2.488989 2.934347 16 C 3.604783 2.338439 3.608216 2.806030 3.149391 17 C 4.707872 1.342792 3.996186 4.132297 4.369064 18 C 5.620849 2.404252 3.561935 5.048831 5.322242 19 C 5.823652 3.587663 2.340770 4.871093 5.121903 20 C 5.120893 4.061213 1.350482 3.804452 4.060444 21 C 2.868652 4.867775 3.241472 2.399625 3.204974 22 C 1.742445 5.007842 4.655985 2.913077 3.869323 23 C 1.714434 5.994426 7.045719 4.523152 5.440980 24 C 2.542732 6.111886 6.619995 4.952347 5.915953 25 C 3.989325 7.100890 7.655727 6.409035 7.374317 26 C 4.705666 8.064316 9.002716 7.374484 8.331316 27 C 6.080910 9.115226 10.036164 8.708928 9.670810 28 C 6.766729 9.315085 9.904795 9.180267 10.145349 29 C 6.299617 8.505618 8.704482 8.434031 9.385371 30 C 4.983009 7.370123 7.497506 7.048899 7.999375 31 C 8.197664 10.559863 11.156658 10.608427 11.573043 32 H 7.361583 6.749572 5.444161 4.592660 3.649553 33 H 7.420149 7.277146 2.763088 4.940184 4.602375 34 H 3.020343 2.591757 4.487397 2.427920 2.779480 35 H 6.252596 2.667396 4.491047 6.024615 6.344367 36 H 3.734308 5.612567 3.021941 3.326654 4.056544 37 H 2.446133 6.592897 8.083364 5.293962 6.157515 38 H 4.432941 8.168788 9.356873 7.229672 8.159549 39 H 6.777875 9.927526 11.056998 9.500630 10.452823 40 H 7.123311 8.913588 8.831062 9.050153 9.980679 41 H 4.919709 6.874056 6.560305 6.602131 7.520917 42 H 5.273515 6.506836 2.257993 3.352411 3.524459 43 H 4.701541 6.969034 3.831074 2.598249 2.702400 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179805 6.620283 6.150427 0.000000 10 N 15.675335 14.237296 13.681898 7.618488 0.000000 11 C 1.354848 1.321006 2.090621 7.810232 15.408459 12 C 1.322811 2.200085 1.340435 7.192832 14.600916 13 C 3.609778 2.432696 1.452947 4.913500 12.373312 14 C 4.480038 2.870675 2.438155 3.779273 11.382431 15 C 4.920221 3.733258 3.284907 3.583785 10.937183 16 C 5.540608 4.214350 4.201192 3.987109 11.053315 17 C 6.129998 5.168338 5.137758 4.764564 11.237318 18 C 6.401337 5.841176 5.510325 5.019164 11.067966 19 C 5.660105 5.353038 4.748581 4.984177 11.299085 20 C 4.759466 4.262479 3.534948 4.476954 11.385019 21 C 5.776306 4.330834 3.759665 2.408743 9.954527 22 C 7.082738 5.393563 5.046730 1.301571 8.877423 23 C 9.192689 7.256215 7.183628 2.307076 7.767971 24 C 9.298511 7.566929 7.257405 1.377009 6.865711 25 C 10.624853 8.980258 8.586811 2.459437 5.389942 26 C 11.804068 10.040027 9.744986 3.737116 4.831753 27 C 13.037239 11.342105 10.982275 4.876707 3.509237 28 C 13.209758 11.690747 11.193883 5.074623 2.595204 29 C 12.175872 10.803569 10.209447 4.229434 3.510141 30 C 10.849871 9.430167 8.869378 2.845908 4.832852 31 C 14.567805 13.096793 12.564548 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157615 33 H 2.150605 3.228113 2.128866 7.340367 14.523669 34 H 5.852027 4.199232 4.459648 4.091608 11.162825 35 H 7.436443 6.922623 6.593593 5.452668 10.782499 36 H 6.025205 4.877265 4.034291 2.572546 9.729380 37 H 10.053646 8.034613 8.076672 3.349954 7.730831 38 H 11.848690 9.954038 9.787915 4.091140 5.633081 39 H 13.947644 12.179430 11.880911 5.839060 3.491421 40 H 12.490705 11.277775 10.588502 4.862315 3.493120 41 H 10.072705 8.805414 8.150399 2.479536 5.649043 42 H 3.933689 3.307774 2.068831 4.963543 12.162946 43 H 4.155318 2.793140 2.085136 5.137887 12.490886 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481069 2.537082 0.000000 14 C 4.056007 3.614091 1.517783 0.000000 15 C 4.654847 4.120642 2.693071 1.573474 0.000000 16 C 5.038190 5.037493 3.893091 2.590240 1.478393 17 C 5.759805 5.733894 4.989424 3.827473 2.450420 18 C 6.331701 5.873867 5.309216 4.374397 2.812932 19 C 5.818024 4.965211 4.518236 3.898665 2.437177 20 C 4.878541 3.906499 3.186189 2.687679 1.468870 21 C 5.475392 4.790921 2.598836 1.468531 1.585098 22 C 6.609715 6.175664 3.886447 2.620483 2.680351 23 C 8.506560 8.407143 6.088699 4.793845 4.887821 24 C 8.795549 8.379680 6.047581 4.835643 4.717455 25 C 10.194089 9.650842 7.331270 6.190363 5.944776 26 C 11.282937 10.868219 8.495766 7.333907 7.184838 27 C 12.573556 12.061121 9.705409 8.585062 8.351779 28 C 12.879497 12.170512 9.899574 8.852740 8.472477 29 C 11.946570 11.104279 8.927277 7.939529 7.458274 30 C 10.582910 9.801037 7.599484 6.570238 6.128394 31 C 14.275236 13.507090 11.260946 10.247772 9.827310 32 H 1.080222 3.136797 4.463229 4.872365 5.422549 33 H 3.150749 1.079561 2.876237 4.063195 4.429550 34 H 5.114289 5.456731 4.160452 2.759041 2.218838 35 H 7.388920 6.923231 6.350474 5.378559 3.808657 36 H 5.948080 4.887862 2.756672 2.177051 2.211845 37 H 9.280639 9.331260 7.031295 5.734906 5.865353 38 H 11.217274 10.980712 8.581504 7.387982 7.381970 39 H 13.426794 12.996863 10.610764 9.476783 9.301064 40 H 12.369688 11.384703 9.321327 8.419797 7.838570 41 H 9.905307 8.995773 6.904422 5.948990 5.399716 42 H 4.146001 2.666481 1.086266 2.176917 2.909633 43 H 3.904393 3.175222 1.092908 2.120222 3.563525 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447901 0.000000 19 C 2.777397 2.384523 1.351616 0.000000 20 C 2.440046 2.729346 2.348786 1.337109 0.000000 21 C 2.639435 3.736318 4.063095 3.647031 2.644789 22 C 3.099931 4.140109 4.651100 4.587248 3.859703 23 C 4.749007 5.598082 6.322265 6.625499 6.125568 24 C 4.816344 5.540967 5.958113 6.140069 5.726272 25 C 6.051679 6.590519 6.814212 7.020205 6.768560 26 C 7.167267 7.706645 8.040049 8.342144 8.096242 27 C 8.355352 8.782889 8.981232 9.285588 9.141813 28 C 8.586455 8.895704 8.866560 9.092077 9.055716 29 C 7.689921 7.958262 7.780324 7.903472 7.898081 30 C 6.382044 6.755435 6.677980 6.777891 6.667329 31 C 9.942717 10.175571 10.060886 10.290304 10.328292 32 H 5.565078 6.211118 6.910012 6.552800 5.720057 33 H 5.519564 6.128551 6.022538 4.935764 3.927339 34 H 1.082042 2.111934 3.397449 3.859316 3.429717 35 H 3.308400 2.184000 1.088598 2.160289 3.326852 36 H 3.478511 4.389697 4.380070 3.703745 2.710570 37 H 5.578362 6.372493 7.183995 7.592877 7.136254 38 H 7.267375 7.897194 8.411162 8.766359 8.440127 39 H 9.239972 9.677510 9.946939 10.301759 10.149784 40 H 8.149517 8.314428 7.949830 7.997561 8.087895 41 H 5.790861 6.124759 5.892653 5.867773 5.777429 42 H 4.306617 5.248785 5.273360 4.272656 2.967532 43 H 4.679049 5.877255 6.294618 5.553840 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093680 4.721359 3.029045 2.508472 1.400524 27 C 7.279202 5.973949 4.410345 3.779688 2.421918 28 C 7.450844 6.309428 5.209882 4.270528 2.794738 29 C 6.491334 5.521348 4.950595 3.765263 2.421938 30 C 5.131745 4.136491 3.768434 2.486132 1.399973 31 C 8.829006 7.727454 6.621136 5.705849 4.230073 32 H 6.300761 7.323046 9.049694 9.458546 10.885550 33 H 5.007851 6.460133 8.795766 8.607200 9.783370 34 H 2.958775 3.073041 4.309342 4.679937 6.007709 35 H 4.901579 5.297789 6.720968 6.270030 6.935860 36 H 1.085128 2.129155 4.479520 3.911478 4.949057 37 H 4.931959 3.482945 1.080086 2.211126 2.943509 38 H 6.288573 4.840788 2.737956 2.738086 2.162528 39 H 8.220289 6.865580 5.071767 4.653483 3.404588 40 H 6.952178 6.157073 5.889965 4.632744 3.404698 41 H 4.482509 3.743047 4.034687 2.678468 2.147337 42 H 2.758341 4.153780 6.486903 6.217216 7.368748 43 H 3.079320 4.114849 6.092305 6.150181 7.437986 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916818 13.233459 13.607446 12.724206 11.350959 33 H 11.054339 12.178789 12.173441 11.038300 9.790401 34 H 6.978918 8.239972 8.644974 7.892809 6.566273 35 H 8.115186 8.935422 8.728529 7.652029 6.682314 36 H 6.252245 7.321420 7.322272 6.251606 4.964215 37 H 2.923185 4.253366 5.283250 5.303825 4.304284 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610636 9.731570 9.776928 8.708665 7.441617 43 H 8.506146 9.732157 10.013832 9.130662 7.814676 31 32 33 34 35 31 C 0.000000 32 H 15.015950 0.000000 33 H 13.462127 4.166288 0.000000 34 H 10.032649 5.508582 6.080866 0.000000 35 H 9.832911 7.932023 7.018445 4.190830 0.000000 36 H 8.640092 6.871127 4.871164 3.968235 5.152879 37 H 6.623093 9.745350 9.773928 5.012577 7.523048 38 H 4.583197 11.782327 11.260481 6.919329 8.556525 39 H 2.675308 14.049696 13.151011 9.044160 9.888451 40 H 2.676165 13.188665 11.224782 8.475790 7.744344 41 H 4.596527 10.717825 8.918650 6.129828 5.927923 42 H 11.084919 5.195143 2.573224 4.783077 6.261048 43 H 11.377289 4.811199 3.529832 4.756753 7.320697 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590236 2.280107 0.000000 39 H 8.311043 4.707121 2.454275 0.000000 40 H 6.582366 6.321489 4.956177 4.302434 0.000000 41 H 4.185648 4.775810 4.295743 4.955199 2.475998 42 H 2.492356 7.493159 8.823832 10.686758 8.987101 43 H 3.221969 6.970021 8.510232 10.583700 9.587283 41 42 43 41 H 0.000000 42 H 6.647875 0.000000 43 H 7.215514 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252943 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3147843626 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2806533733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000034 -0.000039 0.000025 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2970 867. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2850 106. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001619 -0.000000457 0.000000133 2 9 -0.000000113 -0.000002495 -0.000000200 3 9 -0.000001155 0.000001197 -0.000000072 4 8 0.000001595 0.000000792 -0.000000085 5 1 0.000001750 0.000000633 0.000000359 6 7 0.000000517 0.000002076 0.000000060 7 7 0.000001439 0.000001245 0.000000108 8 7 0.000000742 0.000001971 0.000000238 9 7 -0.000000051 0.000000092 -0.000000022 10 7 -0.000001735 -0.000001456 -0.000000140 11 6 0.000001020 0.000001361 0.000000374 12 6 -0.000000172 0.000002112 -0.000000007 13 6 0.000000392 0.000002022 0.000000083 14 6 0.000000291 0.000000253 0.000000219 15 6 -0.000000153 0.000000554 -0.000000176 16 6 0.000000139 -0.000000805 0.000000077 17 6 -0.000000572 -0.000001680 -0.000000127 18 6 -0.000001497 -0.000001369 -0.000000152 19 6 -0.000001741 -0.000000252 -0.000000261 20 6 -0.000001588 -0.000000191 0.000000118 21 6 0.000000503 0.000000705 -0.000000144 22 6 0.000000312 0.000000162 0.000000100 23 6 0.000001499 -0.000000742 -0.000000058 24 6 0.000000483 -0.000000457 0.000000044 25 6 0.000000029 -0.000000668 -0.000000051 26 6 0.000000556 -0.000001108 -0.000000137 27 6 0.000000061 -0.000001312 0.000000073 28 6 -0.000000841 -0.000001161 -0.000000231 29 6 -0.000001388 -0.000000573 -0.000000194 30 6 -0.000000924 -0.000000648 -0.000000105 31 6 -0.000001395 -0.000001372 -0.000000166 32 1 0.000001713 0.000001129 0.000000240 33 1 -0.000000678 0.000002512 0.000000222 34 1 0.000000919 -0.000001029 -0.000000008 35 1 -0.000001969 -0.000002062 -0.000000344 36 1 -0.000000547 0.000001076 0.000000090 37 1 0.000002007 -0.000001049 0.000000049 38 1 0.000001349 -0.000001054 0.000000054 39 1 0.000000551 -0.000001486 -0.000000088 40 1 -0.000002195 -0.000000717 -0.000000201 41 1 -0.000001401 -0.000000307 -0.000000105 42 1 -0.000000325 0.000002182 0.000000159 43 1 0.000000952 0.000002377 0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002512 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000063 Search for a local minimum. Step number 45 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 45 DE= -1.82D-11 DEPred=-6.33D-11 R= 2.88D-01 Trust test= 2.88D-01 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 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 0 1 0 Eigenvalues --- 0.00157 0.00229 0.00273 0.00964 0.01107 Eigenvalues --- 0.01236 0.01483 0.01512 0.01575 0.01797 Eigenvalues --- 0.01867 0.01899 0.01949 0.02039 0.02086 Eigenvalues --- 0.02098 0.02132 0.02152 0.02159 0.02191 Eigenvalues --- 0.02197 0.02212 0.02222 0.02240 0.02363 Eigenvalues --- 0.02445 0.02480 0.02520 0.02540 0.02612 Eigenvalues --- 0.02819 0.03304 0.04660 0.05109 0.05302 Eigenvalues --- 0.05588 0.05838 0.06538 0.06697 0.07082 Eigenvalues --- 0.07672 0.08234 0.09137 0.10105 0.12148 Eigenvalues --- 0.12939 0.15113 0.15848 0.15932 0.15957 Eigenvalues --- 0.15989 0.16001 0.16007 0.16009 0.16117 Eigenvalues --- 0.16709 0.17690 0.18048 0.20365 0.20781 Eigenvalues --- 0.22003 0.22480 0.22837 0.22947 0.23754 Eigenvalues --- 0.23931 0.24228 0.24386 0.24534 0.24931 Eigenvalues --- 0.24993 0.25085 0.25366 0.25975 0.28066 Eigenvalues --- 0.28948 0.29943 0.30385 0.30988 0.32341 Eigenvalues --- 0.33024 0.33333 0.34341 0.34778 0.35005 Eigenvalues --- 0.35091 0.35129 0.35262 0.35359 0.35408 Eigenvalues --- 0.35435 0.35498 0.35622 0.35642 0.35775 Eigenvalues --- 0.35983 0.36087 0.36471 0.40158 0.40990 Eigenvalues --- 0.42075 0.42545 0.43947 0.45820 0.46540 Eigenvalues --- 0.46653 0.47857 0.48289 0.48882 0.50106 Eigenvalues --- 0.50554 0.51071 0.51573 0.52385 0.53280 Eigenvalues --- 0.55242 0.56542 0.56925 0.57975 0.60552 Eigenvalues --- 0.64434 0.67316 1.28432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-5.06560062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74491 0.25509 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 0.00000 0.00000 3.29274 R2 3.23981 -0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 -0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97343 0.00000 0.00000 0.00000 0.00001 2.97344 R22 2.77512 -0.00000 -0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73614 0.00000 -0.00000 -0.00000 -0.00000 2.73613 R29 2.55418 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 -0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 0.00000 -0.00000 0.00000 -0.00000 2.78908 R37 2.64661 0.00000 -0.00000 0.00000 0.00000 2.64661 R38 2.64557 -0.00000 -0.00000 0.00000 0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 -0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 -0.00000 0.00000 0.00000 2.64509 R42 2.04836 -0.00000 -0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R44 2.71239 0.00000 0.00000 -0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 -0.00000 -0.00000 -0.00000 1.55404 A2 1.86591 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 -0.00000 -0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 -0.00000 0.00000 0.00000 1.79353 A5 1.91005 0.00000 -0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 -0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27740 A8 1.94966 -0.00000 -0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 0.00000 0.00000 -0.00000 0.00000 2.00061 A10 2.15871 -0.00000 -0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 -0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 -0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 -0.00000 0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 0.00000 -0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 -0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 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2.12496 -0.00000 -0.00000 -0.00000 -0.00001 2.12495 A41 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 -0.00000 -0.00000 -0.00000 -0.00000 2.11427 A43 2.10334 0.00000 0.00000 0.00000 0.00001 2.10335 A44 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 -0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 -0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 -0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 0.00000 -0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 -0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 -0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 -0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 0.00000 -0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 0.00000 -0.00000 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3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00712 -0.00000 -0.00000 -0.00000 -0.00000 0.00712 D2 3.13315 -0.00000 -0.00000 -0.00000 -0.00001 3.13315 D3 -0.00817 -0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12271 0.00000 -0.00000 -0.00000 -0.00000 3.12271 D5 -0.85000 0.00000 0.00001 0.00000 0.00001 -0.84999 D6 1.68290 -0.00000 0.00001 -0.00000 0.00001 1.68290 D7 2.90548 0.00000 0.00001 -0.00000 0.00001 2.90549 D8 -0.00802 -0.00000 -0.00000 -0.00000 -0.00000 -0.00802 D9 3.13431 0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D11 -3.13171 0.00000 -0.00000 0.00000 0.00000 -3.13171 D12 -0.00071 -0.00000 0.00000 -0.00000 0.00000 -0.00071 D13 3.11876 -0.00000 -0.00000 -0.00000 -0.00000 3.11875 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13679 0.00000 -0.00000 0.00000 -0.00000 -3.13679 D16 -0.00427 0.00000 -0.00000 -0.00000 -0.00000 -0.00427 D17 3.13467 0.00000 0.00000 -0.00000 -0.00000 3.13467 D18 -3.12069 0.00000 0.00000 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0.00000 -0.90097 D37 2.89165 -0.00000 0.00000 0.00000 0.00000 2.89166 D38 1.58608 0.00000 0.00000 0.00000 0.00001 1.58609 D39 -0.03361 0.00000 -0.00000 0.00000 0.00000 -0.03361 D40 -2.58405 0.00000 -0.00000 0.00000 0.00000 -2.58405 D41 2.44632 0.00000 -0.00000 0.00000 -0.00000 2.44632 D42 -0.10411 0.00000 -0.00000 0.00000 0.00000 -0.10411 D43 0.07994 -0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 -0.00000 0.00000 -0.00000 0.00000 2.67474 D45 -2.39598 -0.00000 -0.00000 -0.00000 -0.00000 -2.39599 D46 0.19881 -0.00000 -0.00000 -0.00000 -0.00000 0.19881 D47 -2.88749 0.00000 0.00001 0.00001 0.00002 -2.88748 D48 0.27079 -0.00000 0.00001 0.00001 0.00002 0.27081 D49 -0.26609 0.00000 0.00001 0.00001 0.00001 -0.26608 D50 2.89220 0.00000 0.00000 0.00001 0.00001 2.89221 D51 2.29318 0.00000 0.00001 0.00001 0.00002 2.29320 D52 -0.83172 0.00000 0.00001 0.00001 0.00002 -0.83170 D53 0.04289 0.00000 -0.00001 -0.00001 -0.00003 0.04287 D54 3.07871 -0.00000 -0.00001 -0.00001 -0.00002 3.07869 D55 -2.52963 -0.00000 -0.00001 -0.00001 -0.00002 -2.52965 D56 0.50618 -0.00000 -0.00001 -0.00001 -0.00001 0.50617 D57 1.20084 -0.00000 -0.00001 -0.00001 -0.00003 1.20081 D58 -2.04653 -0.00000 -0.00001 -0.00001 -0.00002 -2.04656 D59 -0.22919 0.00000 -0.00000 -0.00000 -0.00001 -0.22920 D60 -2.56898 0.00000 -0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 0.00000 -0.00000 0.00000 0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13068 -0.00000 -0.00000 -0.00000 -0.00000 3.13067 D64 -0.20536 0.00000 -0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02780 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 -0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 -0.00000 -0.00000 -0.00001 -2.84251 D68 0.47432 -0.00000 -0.00000 -0.00001 -0.00001 0.47431 D69 0.48988 -0.00000 -0.00000 -0.00000 -0.00000 0.48987 D70 -2.47648 -0.00000 -0.00000 -0.00001 -0.00001 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69895 0.00000 0.00000 0.00000 0.00001 2.69896 D73 2.78064 0.00000 0.00001 0.00001 0.00001 2.78065 D74 -0.25188 0.00000 0.00000 0.00000 0.00001 -0.25188 D75 -0.06326 0.00000 0.00001 0.00002 0.00003 -0.06324 D76 3.06193 -0.00000 0.00001 0.00002 0.00002 3.06195 D77 1.27093 0.00000 0.00001 0.00002 0.00003 1.27096 D78 -1.88706 0.00000 0.00001 0.00002 0.00002 -1.88703 D79 -2.67955 0.00000 0.00001 0.00002 0.00003 -2.67953 D80 0.44564 -0.00000 0.00000 0.00002 0.00002 0.44566 D81 0.00796 0.00000 -0.00000 -0.00000 -0.00000 0.00796 D82 3.13962 0.00000 -0.00000 -0.00000 -0.00000 3.13962 D83 -3.12179 -0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95345 -0.00000 0.00001 0.00001 0.00002 -2.95343 D86 0.18855 -0.00000 0.00001 0.00001 0.00002 0.18857 D87 0.19848 -0.00000 0.00001 0.00001 0.00002 0.19850 D88 -2.94270 -0.00000 0.00001 0.00001 0.00002 -2.94269 D89 -3.13236 -0.00000 -0.00000 0.00000 0.00000 -3.13236 D90 0.02158 -0.00000 0.00000 0.00000 0.00000 0.02159 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13434 0.00000 -0.00000 -0.00000 -0.00000 3.13434 D94 -0.00618 0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00685 0.00000 -0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 -0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 -0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 -0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 -0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 -0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.044789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708090 5.250746 7.303200 2 9 0 -1.091586 8.017496 3.885186 3 9 0 3.926344 9.708375 4.030397 4 8 0 3.114429 5.636637 4.849336 5 1 0 3.289035 5.419102 3.912000 6 7 0 5.231338 7.470078 0.931290 7 7 0 4.367623 6.040624 2.442220 8 7 0 4.965559 7.083314 3.066988 9 7 0 2.060520 7.508353 8.471417 10 7 0 -0.517441 9.401928 15.385885 11 6 0 4.550983 6.321907 1.164600 12 6 0 5.469498 7.922539 2.151285 13 6 0 4.957404 7.164346 4.517651 14 6 0 3.556736 6.923827 5.050515 15 6 0 2.444224 8.031712 4.946888 16 6 0 1.085428 7.559553 4.605738 17 6 0 0.142498 8.435620 4.209683 18 6 0 0.383094 9.855033 4.363935 19 6 0 1.672060 10.260689 4.334290 20 6 0 2.684699 9.396686 4.460477 21 6 0 3.107296 7.546324 6.302347 22 6 0 2.326262 6.878726 7.363700 23 6 0 1.051705 5.472452 8.871412 24 6 0 1.337743 6.723953 9.342315 25 6 0 0.940412 7.282702 10.649323 26 6 0 0.404821 6.470866 11.657059 27 6 0 0.026017 7.010871 12.875457 28 6 0 0.185223 8.382418 13.105106 29 6 0 0.725787 9.203163 12.109305 30 6 0 1.098995 8.652060 10.893526 31 6 0 -0.203354 8.946364 14.366518 32 1 0 4.181043 5.675209 0.382419 33 1 0 5.988408 8.832207 2.413367 34 1 0 0.853046 6.506341 4.692661 35 1 0 -0.451546 10.488792 4.658504 36 1 0 3.749341 8.320820 6.709087 37 1 0 0.490861 4.681444 9.347170 38 1 0 0.289939 5.404107 11.500377 39 1 0 -0.386427 6.375163 13.650504 40 1 0 0.849699 10.264946 12.289432 41 1 0 1.518071 9.281385 10.117693 42 1 0 5.348610 8.135689 4.806484 43 1 0 5.602513 6.381432 4.924256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213052 0.000000 3 F 5.958385 5.297149 0.000000 4 O 2.854497 4.928351 4.231893 0.000000 5 H 3.745393 5.093350 4.337977 0.977960 0.000000 6 N 7.611830 7.000324 4.039486 4.816004 4.106541 7 N 5.596976 5.982736 4.021122 2.743703 1.926109 8 N 5.649327 6.183134 2.983131 2.948952 2.508860 9 N 2.566267 5.588247 5.295664 4.211119 5.163575 10 N 9.354950 11.597946 12.197878 11.763790 12.728008 11 C 6.849222 6.489623 4.480082 4.013796 3.155278 12 C 6.915844 6.786992 3.016885 4.248667 3.757890 13 C 4.688197 6.141511 2.787935 2.416705 2.489206 14 C 3.360250 4.915384 2.988471 1.375851 1.905801 15 C 3.718585 3.691797 2.418229 2.488992 2.934354 16 C 3.604802 2.338439 3.608221 2.806028 3.149395 17 C 4.707902 1.342792 3.996191 4.132292 4.369061 18 C 5.620885 2.404251 3.561935 5.048829 5.322239 19 C 5.823680 3.587666 2.340769 4.871095 5.121904 20 C 5.120904 4.061213 1.350482 3.804451 4.060446 21 C 2.868652 4.867780 3.241459 2.399625 3.204975 22 C 1.742446 5.007848 4.655973 2.913077 3.869324 23 C 1.714434 5.994447 7.045710 4.523150 5.440980 24 C 2.542732 6.111886 6.619978 4.952347 5.915953 25 C 3.989325 7.100879 7.655707 6.409035 7.374317 26 C 4.705666 8.064323 9.002697 7.374484 8.331316 27 C 6.080910 9.115224 10.036143 8.708929 9.670811 28 C 6.766728 9.315060 9.904771 9.180267 10.145348 29 C 6.299617 8.505574 8.704457 8.434031 9.385370 30 C 4.983008 7.370084 7.497482 7.048899 7.999374 31 C 8.197663 10.559833 11.156633 10.608428 11.573042 32 H 7.361581 6.749541 5.444175 4.592657 3.649549 33 H 7.420139 7.277110 2.763071 4.940179 4.602370 34 H 3.020353 2.591756 4.487403 2.427919 2.779490 35 H 6.252645 2.667392 4.491046 6.024617 6.344366 36 H 3.734305 5.612574 3.021923 3.326654 4.056543 37 H 2.446133 6.592924 8.083357 5.293961 6.157515 38 H 4.432941 8.168815 9.356856 7.229672 8.159550 39 H 6.777875 9.927534 11.056978 9.500630 10.452824 40 H 7.123311 8.913528 8.831035 9.050154 9.980678 41 H 4.919708 6.873999 6.560280 6.602131 7.520915 42 H 5.273506 6.506833 2.257984 3.352411 3.524456 43 H 4.701527 6.969027 3.831067 2.598248 2.702392 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179797 6.620284 6.150428 0.000000 10 N 15.675325 14.237298 13.681903 7.618489 0.000000 11 C 1.354849 1.321006 2.090621 7.810227 15.408452 12 C 1.322811 2.200085 1.340435 7.192827 14.600913 13 C 3.609778 2.432695 1.452947 4.913506 12.373326 14 C 4.480034 2.870677 2.438154 3.779273 11.382432 15 C 4.920210 3.733263 3.284907 3.583775 10.937166 16 C 5.540591 4.214351 4.201187 3.987091 11.053284 17 C 6.129962 5.168328 5.137743 4.764557 11.237293 18 C 6.401292 5.841162 5.510307 5.019170 11.067955 19 C 5.660069 5.353031 4.748569 4.984182 11.299076 20 C 4.759449 4.262481 3.534943 4.476946 11.385002 21 C 5.776298 4.330835 3.759663 2.408744 9.954529 22 C 7.082730 5.393564 5.046729 1.301571 8.877423 23 C 9.192681 7.256214 7.183625 2.307076 7.767970 24 C 9.298502 7.566930 7.257404 1.377009 6.865711 25 C 10.624844 8.980259 8.586813 2.459437 5.389942 26 C 11.804059 10.040027 9.744985 3.737115 4.831753 27 C 13.037231 11.342105 10.982276 4.876706 3.509237 28 C 13.209748 11.690748 11.193886 5.074623 2.595205 29 C 12.175862 10.803571 10.209453 4.229435 3.510141 30 C 10.849861 9.430169 8.869384 2.845910 4.832852 31 C 14.567795 13.096795 12.564553 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560895 16.157604 33 H 2.150605 3.228113 2.128866 7.340359 14.523666 34 H 5.852021 4.199241 4.459650 4.091579 11.162781 35 H 7.436393 6.922608 6.593576 5.452687 10.782500 36 H 6.025198 4.877265 4.034289 2.572553 9.729390 37 H 10.053639 8.034612 8.076669 3.349954 7.730829 38 H 11.848682 9.954037 9.787910 4.091137 5.633081 39 H 13.947636 12.179430 11.880910 5.839059 3.491420 40 H 12.490695 11.277778 10.588511 4.862318 3.493120 41 H 10.072695 8.805416 8.150406 2.479540 5.649043 42 H 3.933690 3.307774 2.068832 4.963549 12.162961 43 H 4.155322 2.793135 2.085136 5.137901 12.490913 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614087 1.517783 0.000000 15 C 4.654844 4.120631 2.693073 1.573478 0.000000 16 C 5.038182 5.037476 3.893089 2.590239 1.478392 17 C 5.759780 5.733863 4.989419 3.827471 2.450419 18 C 6.331669 5.873829 5.309213 4.374399 2.812932 19 C 5.818002 4.965179 4.518235 3.898671 2.437181 20 C 4.878534 3.906480 3.186189 2.687681 1.468869 21 C 5.475388 4.790914 2.598835 1.468530 1.585098 22 C 6.609711 6.175658 3.886448 2.620481 2.680350 23 C 8.506555 8.407136 6.088697 4.793842 4.887823 24 C 8.795544 8.379674 6.047585 4.835642 4.717449 25 C 10.194083 9.650837 7.331277 6.190362 5.944765 26 C 11.282932 10.868213 8.495768 7.333905 7.184831 27 C 12.573551 12.061115 9.705414 8.585061 8.351770 28 C 12.879490 12.170508 9.899586 8.852741 8.472462 29 C 11.946562 11.104277 8.927294 7.939532 7.458254 30 C 10.582903 9.801034 7.599499 6.570240 6.128375 31 C 14.275228 13.507087 11.260959 10.247773 9.827293 32 H 1.080222 3.136797 4.463228 4.872364 5.422548 33 H 3.150749 1.079561 2.876238 4.063188 4.429533 34 H 5.114291 5.456725 4.160452 2.759039 2.218837 35 H 7.388884 6.923191 6.350475 5.378566 3.808660 36 H 5.948077 4.887855 2.756672 2.177050 2.211845 37 H 9.280634 9.331253 7.031292 5.734903 5.865357 38 H 11.217270 10.980703 8.581499 7.387978 7.381969 39 H 13.426789 12.996856 10.610765 9.476781 9.301058 40 H 12.369679 11.384703 9.321349 8.419801 7.838546 41 H 9.905299 8.995771 6.904443 5.948994 5.399691 42 H 4.146002 2.666482 1.086265 2.176918 2.909636 43 H 3.904391 3.175228 1.092908 2.120221 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639433 3.736324 4.063109 3.647044 2.644790 22 C 3.099927 4.140117 4.651117 4.587263 3.859703 23 C 4.749011 5.598101 6.322294 6.625521 6.125572 24 C 4.816332 5.540969 5.958128 6.140081 5.726268 25 C 6.051660 6.590512 6.814219 7.020210 6.768551 26 C 7.167258 7.706651 8.040069 8.342158 8.096237 27 C 8.355337 8.782888 8.981245 9.285597 9.141805 28 C 8.586427 8.895685 8.866556 9.092073 9.055702 29 C 7.689884 7.958227 7.780304 7.903459 7.898061 30 C 6.382008 6.755404 6.677964 6.777880 6.667311 31 C 9.942687 10.175548 10.060878 10.290298 10.328276 32 H 5.565071 6.211093 6.909980 6.552779 5.720052 33 H 5.519543 6.128515 6.022494 4.935724 3.927314 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478510 4.389705 4.380087 3.703761 2.710571 37 H 5.578369 6.372517 7.184029 7.592903 7.136260 38 H 7.267379 7.897216 8.411196 8.766381 8.440128 39 H 9.239964 9.677517 9.946960 10.301773 10.149779 40 H 8.149471 8.314380 7.949796 7.997536 8.087870 41 H 5.790814 6.124712 5.892620 5.867751 5.777405 42 H 4.306617 5.248783 5.273361 4.272659 2.967534 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093679 4.721357 3.029046 2.508472 1.400524 27 C 7.279201 5.973949 4.410346 3.779688 2.421918 28 C 7.450845 6.309428 5.209881 4.270527 2.794738 29 C 6.491338 5.521349 4.950594 3.765263 2.421938 30 C 5.131749 4.136492 3.768433 2.486132 1.399974 31 C 8.829007 7.727454 6.621135 5.705848 4.230073 32 H 6.300758 7.323042 9.049689 9.458539 10.885542 33 H 5.007841 6.460124 8.795757 8.607192 9.783363 34 H 2.958767 3.073026 4.309333 4.679912 6.007677 35 H 4.901602 5.297819 6.721014 6.270061 6.935883 36 H 1.085128 2.129156 4.479519 3.911481 4.949063 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288570 4.840786 2.737958 2.738086 2.162528 39 H 8.220288 6.865578 5.071768 4.653483 3.404588 40 H 6.952183 6.157074 5.889964 4.632744 3.404698 41 H 4.482515 3.743050 4.034685 2.678468 2.147337 42 H 2.758341 4.153781 6.486899 6.217220 7.368755 43 H 3.079321 4.114852 6.092302 6.150190 7.438001 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916813 13.233452 13.607436 12.724194 11.350948 33 H 11.054330 12.178781 12.173437 11.038298 9.790399 34 H 6.978897 8.239944 8.644934 7.892760 6.566226 35 H 8.115224 8.935453 8.728538 7.652019 6.682309 36 H 6.252245 7.321423 7.322281 6.251621 4.964230 37 H 2.923187 4.253366 5.283248 5.303822 4.304281 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610636 9.731575 9.776941 8.708685 7.441636 43 H 8.506153 9.732169 10.013855 9.130694 7.814705 31 32 33 34 35 31 C 0.000000 32 H 15.015939 0.000000 33 H 13.462124 4.166288 0.000000 34 H 10.032607 5.508587 6.080854 0.000000 35 H 9.832915 7.931985 7.018399 4.190829 0.000000 36 H 8.640102 6.871124 4.871155 3.968228 5.152906 37 H 6.623091 9.745346 9.773919 5.012572 7.523099 38 H 4.583197 11.782324 11.260469 6.919321 8.556579 39 H 2.675307 14.049690 13.151002 9.044139 9.888491 40 H 2.676166 13.188651 11.224783 8.475734 7.744315 41 H 4.596527 10.717811 8.918650 6.129772 5.927897 42 H 11.084934 5.195144 2.573225 4.783077 6.261054 43 H 11.377315 4.811196 3.529841 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590230 2.280112 0.000000 39 H 8.311043 4.707122 2.454276 0.000000 40 H 6.582386 6.321485 4.956178 4.302434 0.000000 41 H 4.185671 4.775806 4.295743 4.955199 2.475998 42 H 2.492355 7.493154 8.823825 10.686758 8.987127 43 H 3.221971 6.970016 8.510227 10.583707 9.587323 41 42 43 41 H 0.000000 42 H 6.647901 0.000000 43 H 7.215552 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252951 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3153478249 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2812168211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000002 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2825. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2355 1844. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2825. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1707 219. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001563 -0.000000313 0.000000054 2 9 -0.000000275 -0.000002539 -0.000000203 3 9 -0.000001282 0.000001195 -0.000000095 4 8 0.000001550 0.000000706 0.000000154 5 1 0.000001721 0.000000622 0.000000128 6 7 0.000000522 0.000001930 0.000000086 7 7 0.000001309 0.000001370 0.000000172 8 7 0.000000655 0.000001929 0.000000170 9 7 0.000000068 -0.000000062 -0.000000039 10 7 -0.000001698 -0.000001507 -0.000000196 11 6 0.000001164 0.000001372 0.000000276 12 6 -0.000000115 0.000002098 0.000000160 13 6 0.000000244 0.000001915 0.000000188 14 6 0.000000417 0.000000993 0.000000070 15 6 -0.000000247 -0.000000179 0.000000079 16 6 0.000000055 -0.000000747 -0.000000099 17 6 -0.000000132 -0.000001730 -0.000000151 18 6 -0.000001598 -0.000001208 -0.000000207 19 6 -0.000002135 -0.000000450 -0.000000189 20 6 -0.000001015 0.000000099 0.000000066 21 6 0.000000120 0.000000684 0.000000027 22 6 0.000000547 0.000000213 0.000000068 23 6 0.000001459 -0.000000713 -0.000000010 24 6 0.000000479 -0.000000406 0.000000071 25 6 0.000000017 -0.000000674 -0.000000054 26 6 0.000000538 -0.000001017 -0.000000093 27 6 0.000000069 -0.000001142 -0.000000039 28 6 -0.000000856 -0.000001119 -0.000000158 29 6 -0.000001392 -0.000000784 -0.000000040 30 6 -0.000000937 -0.000000648 -0.000000109 31 6 -0.000001367 -0.000001357 -0.000000236 32 1 0.000001744 0.000001111 0.000000196 33 1 -0.000000660 0.000002523 0.000000152 34 1 0.000000920 -0.000001005 -0.000000063 35 1 -0.000001884 -0.000002062 -0.000000211 36 1 -0.000000536 0.000001102 0.000000065 37 1 0.000001947 -0.000001103 0.000000069 38 1 0.000001274 -0.000001114 -0.000000002 39 1 0.000000490 -0.000001492 -0.000000093 40 1 -0.000002128 -0.000000707 -0.000000178 41 1 -0.000001326 -0.000000307 -0.000000119 42 1 -0.000000311 0.000002145 0.000000114 43 1 0.000001022 0.000002375 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002539 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000108 Search for a local minimum. Step number 46 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 46 DE= -6.82D-12 DEPred=-1.04D-11 R= 6.53D-01 Trust test= 6.53D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 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 0 1 0 Eigenvalues --- 0.00074 0.00196 0.00315 0.00945 0.01116 Eigenvalues --- 0.01243 0.01479 0.01537 0.01582 0.01799 Eigenvalues --- 0.01867 0.01900 0.01964 0.02045 0.02092 Eigenvalues --- 0.02099 0.02139 0.02153 0.02159 0.02191 Eigenvalues --- 0.02197 0.02213 0.02221 0.02247 0.02368 Eigenvalues --- 0.02441 0.02485 0.02526 0.02552 0.02622 Eigenvalues --- 0.02803 0.03314 0.04968 0.05092 0.05352 Eigenvalues --- 0.05733 0.05910 0.06554 0.06655 0.07178 Eigenvalues --- 0.07635 0.08248 0.09196 0.10064 0.12157 Eigenvalues --- 0.12977 0.15401 0.15848 0.15944 0.15989 Eigenvalues --- 0.16001 0.16007 0.16012 0.16114 0.16135 Eigenvalues --- 0.16739 0.17748 0.18179 0.20383 0.20784 Eigenvalues --- 0.22016 0.22701 0.22941 0.22954 0.23780 Eigenvalues --- 0.23926 0.24210 0.24388 0.24670 0.24952 Eigenvalues --- 0.24993 0.25132 0.25494 0.25976 0.28143 Eigenvalues --- 0.29155 0.30299 0.30635 0.31266 0.32418 Eigenvalues --- 0.33279 0.33394 0.34427 0.34772 0.35026 Eigenvalues --- 0.35129 0.35143 0.35277 0.35359 0.35413 Eigenvalues --- 0.35439 0.35563 0.35619 0.35690 0.35781 Eigenvalues --- 0.35988 0.36103 0.36653 0.40406 0.40906 Eigenvalues --- 0.42080 0.42551 0.44236 0.45826 0.46611 Eigenvalues --- 0.46754 0.47900 0.48396 0.49076 0.50195 Eigenvalues --- 0.50940 0.51234 0.51947 0.52397 0.53316 Eigenvalues --- 0.55508 0.56640 0.57180 0.58154 0.60660 Eigenvalues --- 0.64411 0.67704 1.28600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.74108051D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14277 0.85723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 -0.00000 0.00000 -0.00000 3.29274 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 -0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 -0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 -0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 -0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 -0.00000 0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 0.00000 2.04007 R18 2.86819 -0.00000 -0.00000 0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 -0.00000 -0.00001 0.00001 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 0.00000 0.00000 -0.00000 0.00000 2.77576 R25 2.99540 0.00000 -0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.52677 0.00000 -0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 -0.00000 0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 0.00000 2.05059 R34 2.58404 0.00000 -0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 0.00000 -0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 -0.00000 -0.00000 0.00000 0.00000 2.64661 R38 2.64557 -0.00000 -0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 -0.00000 -0.00000 0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 0.00000 2.04836 R43 2.64389 -0.00000 -0.00000 0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 -0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 0.00000 -0.00000 0.00000 0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 -0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 -0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 -0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 -0.00000 0.00000 1.94966 A9 2.00061 0.00000 -0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 -0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 0.00000 2.12386 A12 1.92645 0.00000 -0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 -0.00000 0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 -0.00000 -0.00000 0.00000 0.00000 1.88949 A17 1.90518 -0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 -0.00000 0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 -0.00000 0.00000 1.87611 A20 1.90611 0.00000 -0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 -0.00000 0.00000 0.00000 1.97533 A22 2.00622 -0.00000 -0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 0.00000 -0.00000 0.00000 -0.00000 2.00736 A24 2.11506 0.00000 0.00000 -0.00000 0.00000 2.11506 A25 2.11126 -0.00000 -0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 -0.00000 0.00000 2.02658 A27 2.16561 0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 -0.00000 0.00000 0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 -0.00000 -0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 -0.00000 0.00000 -0.00000 2.09862 A32 2.08256 -0.00000 -0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 -0.00000 0.00000 0.00000 2.08296 A37 2.03796 -0.00000 -0.00000 0.00000 0.00000 2.03796 A38 2.06252 0.00000 0.00000 -0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 -0.00000 -0.00000 2.16806 A40 2.12495 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0.00000 2.11846 A59 2.08780 -0.00000 -0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 -0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 -0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 -0.00000 0.00000 2.08874 A65 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 -0.00000 -0.00000 0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 -0.00000 0.00000 -0.00000 2.09669 A68 2.09253 -0.00000 0.00000 -0.00000 0.00000 2.09253 A69 2.09395 0.00000 0.00000 -0.00000 0.00000 2.09395 A70 2.08875 -0.00000 0.00000 -0.00000 0.00000 2.08875 A71 2.09494 0.00000 -0.00000 0.00000 -0.00000 2.09494 A72 2.09949 -0.00000 -0.00000 0.00000 -0.00000 2.09949 A73 2.10763 0.00000 -0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 A77 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00000 0.00001 3.13315 D3 -0.00817 -0.00000 -0.00000 -0.00000 -0.00000 -0.00817 D4 3.12271 -0.00000 0.00000 0.00000 0.00000 3.12272 D5 -0.84999 -0.00000 -0.00001 0.00001 0.00000 -0.84999 D6 1.68290 0.00000 -0.00001 0.00001 0.00000 1.68291 D7 2.90549 0.00000 -0.00001 0.00001 0.00000 2.90549 D8 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D9 3.13431 0.00000 0.00000 0.00000 0.00000 3.13432 D10 0.00710 0.00000 -0.00000 0.00000 0.00000 0.00711 D11 -3.13171 -0.00000 -0.00000 0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 -0.00000 0.00000 -0.00000 -0.00071 D13 3.11875 0.00000 0.00000 -0.00001 -0.00000 3.11875 D14 0.00553 -0.00000 -0.00000 0.00000 0.00000 0.00553 D15 -3.13679 -0.00000 0.00000 -0.00000 -0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D17 3.13467 0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12069 -0.00000 -0.00000 0.00001 0.00000 -3.12069 D19 0.01825 -0.00000 -0.00001 0.00001 0.00000 0.01826 D20 -0.84110 -0.00000 0.00001 -0.00002 -0.00001 -0.84111 D21 -2.99360 -0.00000 0.00001 -0.00002 -0.00001 -2.99361 D22 1.21646 -0.00000 0.00001 -0.00002 -0.00001 1.21645 D23 2.27306 0.00000 0.00001 -0.00003 -0.00001 2.27305 D24 0.12056 -0.00000 0.00001 -0.00003 -0.00001 0.12055 D25 -1.95256 0.00000 0.00001 -0.00003 -0.00001 -1.95258 D26 -0.00393 -0.00000 -0.00000 0.00000 -0.00000 -0.00393 D27 -3.13094 -0.00000 -0.00000 0.00000 -0.00000 -3.13095 D28 -0.00265 -0.00000 -0.00000 -0.00000 -0.00000 -0.00265 D29 -3.13512 -0.00000 -0.00000 -0.00000 -0.00000 -3.13512 D30 1.17441 -0.00000 0.00000 -0.00000 -0.00000 1.17441 D31 -1.31615 -0.00000 -0.00000 0.00000 0.00000 -1.31615 D32 -2.62172 -0.00000 -0.00000 0.00000 -0.00000 -2.62172 D33 -2.99868 0.00000 -0.00000 0.00000 -0.00000 -2.99869 D34 0.79394 0.00000 -0.00000 0.00000 0.00000 0.79394 D35 -0.51163 -0.00000 -0.00000 0.00000 -0.00000 -0.51163 D36 -0.90097 -0.00000 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-0.00002 0.00000 3.07869 D55 -2.52965 0.00000 0.00002 -0.00002 -0.00000 -2.52965 D56 0.50617 0.00000 0.00001 -0.00001 -0.00000 0.50617 D57 1.20081 -0.00000 0.00002 -0.00003 -0.00000 1.20081 D58 -2.04656 -0.00000 0.00002 -0.00002 -0.00000 -2.04656 D59 -0.22920 -0.00000 0.00001 -0.00001 -0.00000 -0.22920 D60 -2.56898 -0.00000 0.00000 -0.00001 -0.00000 -2.56898 D61 2.28200 -0.00000 -0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 -0.00000 -0.00000 0.00000 -0.00000 -0.05778 D63 3.13067 0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 -0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00001 -0.00001 0.00000 0.47431 D69 0.48987 0.00000 0.00000 -0.00000 0.00000 0.48987 D70 -2.47649 0.00000 0.00001 -0.00001 0.00000 -2.47649 D71 -0.25570 -0.00000 -0.00000 0.00000 0.00000 -0.25570 D72 2.69896 -0.00000 -0.00001 0.00001 0.00000 2.69896 D73 2.78065 -0.00000 -0.00001 0.00001 0.00000 2.78065 D74 -0.25188 -0.00000 -0.00001 0.00001 0.00000 -0.25188 D75 -0.06324 -0.00000 -0.00002 -0.00001 -0.00004 -0.06327 D76 3.06195 -0.00000 -0.00002 -0.00001 -0.00003 3.06192 D77 1.27096 -0.00000 -0.00002 -0.00001 -0.00003 1.27093 D78 -1.88703 -0.00000 -0.00002 -0.00001 -0.00003 -1.88706 D79 -2.67953 -0.00000 -0.00002 -0.00001 -0.00003 -2.67956 D80 0.44566 -0.00000 -0.00002 -0.00001 -0.00003 0.44563 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13962 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 -0.00000 -0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 -0.00000 -0.00000 -0.00000 -0.00000 0.00988 D85 -2.95343 -0.00000 -0.00001 -0.00001 -0.00002 -2.95345 D86 0.18857 -0.00000 -0.00001 -0.00001 -0.00002 0.18854 D87 0.19850 -0.00000 -0.00001 -0.00001 -0.00002 0.19848 D88 -2.94269 -0.00000 -0.00001 -0.00001 -0.00002 -2.94271 D89 -3.13236 -0.00000 -0.00000 -0.00000 -0.00000 -3.13236 D90 0.02159 -0.00000 -0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 -0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00479 D98 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 -0.00000 0.00000 3.12465 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.343807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708039 5.250767 7.303182 2 9 0 -1.091587 8.017456 3.885123 3 9 0 3.926324 9.708385 4.030399 4 8 0 3.114437 5.636641 4.849344 5 1 0 3.289055 5.419100 3.912012 6 7 0 5.231357 7.470080 0.931306 7 7 0 4.367659 6.040618 2.442240 8 7 0 4.965570 7.083323 3.067006 9 7 0 2.060507 7.508359 8.471418 10 7 0 -0.517368 9.401911 15.385922 11 6 0 4.551023 6.321896 1.164619 12 6 0 5.469499 7.922552 2.151300 13 6 0 4.957401 7.164365 4.517668 14 6 0 3.556730 6.923837 5.050519 15 6 0 2.444208 8.031710 4.946873 16 6 0 1.085421 7.559537 4.605707 17 6 0 0.142488 8.435594 4.209636 18 6 0 0.383068 9.855009 4.363887 19 6 0 1.672030 10.260678 4.334258 20 6 0 2.684675 9.396685 4.460461 21 6 0 3.107270 7.546337 6.302343 22 6 0 2.326236 6.878738 7.363694 23 6 0 1.051663 5.472469 8.871399 24 6 0 1.337723 6.723961 9.342313 25 6 0 0.940409 7.282705 10.649328 26 6 0 0.404786 6.470873 11.657050 27 6 0 0.026000 7.010873 12.875457 28 6 0 0.185258 8.382411 13.105128 29 6 0 0.725853 9.203151 12.109341 30 6 0 1.099042 8.652053 10.893552 31 6 0 -0.203299 8.946352 14.366549 32 1 0 4.181102 5.675186 0.382440 33 1 0 5.988390 8.832232 2.413380 34 1 0 0.853048 6.506322 4.692628 35 1 0 -0.451583 10.488761 4.658442 36 1 0 3.749303 8.320842 6.709084 37 1 0 0.490812 4.681464 9.347153 38 1 0 0.289864 5.404121 11.500351 39 1 0 -0.386469 6.375168 13.650493 40 1 0 0.849805 10.264926 12.289485 41 1 0 1.518142 9.281375 10.117730 42 1 0 5.348594 8.135713 4.806497 43 1 0 5.602513 6.381459 4.924284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213023 0.000000 3 F 5.958377 5.297149 0.000000 4 O 2.854501 4.928350 4.231895 0.000000 5 H 3.745395 5.093349 4.337983 0.977961 0.000000 6 N 7.611828 7.000306 4.039493 4.816001 4.106539 7 N 5.596982 5.982740 4.021137 2.743704 1.926110 8 N 5.649333 6.183129 2.983138 2.948951 2.508859 9 N 2.566267 5.588290 5.295662 4.211118 5.163576 10 N 9.354952 11.598052 12.197878 11.763790 12.728011 11 C 6.849222 6.489616 4.480095 4.013795 3.155277 12 C 6.915845 6.786973 3.016886 4.248664 3.757887 13 C 4.688209 6.141509 2.787936 2.416705 2.489206 14 C 3.360254 4.915384 2.988470 1.375851 1.905802 15 C 3.718573 3.691797 2.418229 2.488991 2.934354 16 C 3.604781 2.338439 3.608221 2.806028 3.149394 17 C 4.707876 1.342792 3.996191 4.132292 4.369061 18 C 5.620859 2.404251 3.561935 5.048829 5.322240 19 C 5.823660 3.587666 2.340769 4.871095 5.121908 20 C 5.120890 4.061213 1.350482 3.804452 4.060450 21 C 2.868653 4.867783 3.241455 2.399624 3.204974 22 C 1.742446 5.007859 4.655969 2.913077 3.869324 23 C 1.714434 5.994450 7.045704 4.523153 5.440982 24 C 2.542733 6.111923 6.619975 4.952348 5.915955 25 C 3.989325 7.100939 7.655706 6.409035 7.374319 26 C 4.705666 8.064360 9.002695 7.374484 8.331318 27 C 6.080911 9.115279 10.036142 8.708929 9.670812 28 C 6.766729 9.315150 9.904771 9.180267 10.145351 29 C 6.299618 8.505687 8.704457 8.434031 9.385374 30 C 4.983009 7.370187 7.497482 7.048899 7.999378 31 C 8.197664 10.559933 11.156633 10.608428 11.573045 32 H 7.361579 6.749539 5.444191 4.592656 3.649549 33 H 7.420139 7.277085 2.763061 4.940175 4.602366 34 H 3.020335 2.591755 4.487403 2.427918 2.779486 35 H 6.252616 2.667392 4.491046 6.024617 6.344367 36 H 3.734310 5.612576 3.021914 3.326653 4.056543 37 H 2.446132 6.592920 8.083350 5.293964 6.157518 38 H 4.432941 8.168820 9.356854 7.229674 8.159551 39 H 6.777875 9.927575 11.056976 9.500631 10.452825 40 H 7.123312 8.913665 8.831036 9.050153 9.980682 41 H 4.919709 6.874123 6.560280 6.602131 7.520920 42 H 5.273518 6.506831 2.257980 3.352410 3.524456 43 H 4.701548 6.969026 3.831067 2.598249 2.702391 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179794 6.620287 6.150424 0.000000 10 N 15.675323 14.237299 13.681892 7.618488 0.000000 11 C 1.354849 1.321006 2.090621 7.810229 15.408457 12 C 1.322811 2.200085 1.340435 7.192821 14.600901 13 C 3.609778 2.432694 1.452947 4.913498 12.373305 14 C 4.480031 2.870680 2.438154 3.779272 11.382429 15 C 4.920204 3.733269 3.284906 3.583789 10.937190 16 C 5.540578 4.214355 4.201183 3.987121 11.053340 17 C 6.129947 5.168333 5.137739 4.764593 11.237373 18 C 6.401282 5.841171 5.510306 5.019201 11.068032 19 C 5.660065 5.353042 4.748571 4.984202 11.299125 20 C 4.759446 4.262492 3.534946 4.476956 11.385026 21 C 5.776296 4.330838 3.759663 2.408743 9.954526 22 C 7.082727 5.393567 5.046729 1.301571 8.877423 23 C 9.192680 7.256218 7.183627 2.307075 7.767972 24 C 9.298500 7.566933 7.257403 1.377009 6.865711 25 C 10.624843 8.980262 8.586809 2.459437 5.389942 26 C 11.804058 10.040030 9.744984 3.737117 4.831753 27 C 13.037229 11.342108 10.982273 4.876707 3.509237 28 C 13.209746 11.690751 11.193878 5.074623 2.595205 29 C 12.175859 10.803573 10.209441 4.229433 3.510141 30 C 10.849859 9.430171 8.869374 2.845907 4.832852 31 C 14.567793 13.096797 12.564544 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560900 16.157617 33 H 2.150605 3.228113 2.128866 7.340349 14.523645 34 H 5.852005 4.199241 4.459644 4.091612 11.162840 35 H 7.436383 6.922617 6.593575 5.452722 10.782597 36 H 6.025197 4.877268 4.034290 2.572544 9.729374 37 H 10.053637 8.034617 8.076672 3.349953 7.730833 38 H 11.848682 9.954041 9.787915 4.091141 5.633081 39 H 13.947634 12.179433 11.880909 5.839061 3.491421 40 H 12.490692 11.277779 10.588496 4.862314 3.493120 41 H 10.072693 8.805419 8.150393 2.479534 5.649042 42 H 3.933690 3.307774 2.068832 4.963540 12.162935 43 H 4.155324 2.793130 2.085135 5.137886 12.490875 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614082 1.517783 0.000000 15 C 4.654845 4.120623 2.693073 1.573477 0.000000 16 C 5.038178 5.037463 3.893088 2.590239 1.478392 17 C 5.759777 5.733848 4.989418 3.827471 2.450419 18 C 6.331671 5.873816 5.309212 4.374399 2.812932 19 C 5.818008 4.965170 4.518236 3.898671 2.437182 20 C 4.878541 3.906474 3.186190 2.687680 1.468869 21 C 5.475389 4.790910 2.598836 1.468530 1.585099 22 C 6.609711 6.175654 3.886448 2.620482 2.680352 23 C 8.506556 8.407134 6.088700 4.793845 4.887822 24 C 8.795546 8.379669 6.047580 4.835642 4.717458 25 C 10.194086 9.650831 7.331267 6.190361 5.944780 26 C 11.282934 10.868210 8.495765 7.333906 7.184841 27 C 12.573554 12.061110 9.705406 8.585061 8.351783 28 C 12.879495 12.170498 9.899568 8.852739 8.472483 29 C 11.946568 11.104264 8.927269 7.939527 7.458281 30 C 10.582908 9.801022 7.599477 6.570236 6.128400 31 C 14.275233 13.507076 11.260939 10.247770 9.827317 32 H 1.080222 3.136796 4.463228 4.872365 5.422551 33 H 3.150749 1.079561 2.876238 4.063182 4.429520 34 H 5.114282 5.456710 4.160450 2.759039 2.218837 35 H 7.388886 6.923179 6.350475 5.378566 3.808660 36 H 5.948078 4.887852 2.756673 2.177049 2.211845 37 H 9.280635 9.331252 7.031297 5.734906 5.865353 38 H 11.217270 10.980705 8.581505 7.387982 7.381972 39 H 13.426791 12.996853 10.610762 9.476782 9.301068 40 H 12.369686 11.384686 9.321317 8.419794 7.838579 41 H 9.905306 8.995756 6.904414 5.948987 5.399724 42 H 4.146002 2.666482 1.086265 2.176917 2.909636 43 H 3.904390 3.175232 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639436 3.736326 4.063109 3.647043 2.644788 22 C 3.099936 4.140125 4.651122 4.587264 3.859702 23 C 4.749013 5.598101 6.322289 6.625515 6.125567 24 C 4.816356 5.540997 5.958150 6.140093 5.726274 25 C 6.051695 6.590558 6.814260 7.020235 6.768563 26 C 7.167280 7.706679 8.040092 8.342171 8.096244 27 C 8.355368 8.782929 8.981282 9.285619 9.141816 28 C 8.586476 8.895754 8.866621 9.092114 9.055722 29 C 7.689946 7.958316 7.780390 7.903513 7.898088 30 C 6.382067 6.755486 6.678042 6.777929 6.667336 31 C 9.942740 10.175624 10.060950 10.290343 10.328299 32 H 5.565070 6.211094 6.909986 6.552790 5.720062 33 H 5.519524 6.128493 6.022473 4.935706 3.927299 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389706 4.380086 3.703758 2.710567 37 H 5.578367 6.372511 7.184018 7.592893 7.136252 38 H 7.267383 7.897219 8.411196 8.766380 8.440127 39 H 9.239986 9.677547 9.946986 10.301788 10.149787 40 H 8.149545 8.314488 7.949904 7.997606 8.087904 41 H 5.790887 6.124814 5.892721 5.867816 5.777438 42 H 4.306615 5.248782 5.273361 4.272658 2.967533 43 H 4.679047 5.877250 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612342 2.217216 1.367415 0.000000 25 C 4.864264 3.588745 2.539756 1.475920 0.000000 26 C 6.093680 4.721359 3.029045 2.508473 1.400524 27 C 7.279202 5.973950 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209883 4.270528 2.794738 29 C 6.491333 5.521348 4.950596 3.765263 2.421938 30 C 5.131744 4.136490 3.768435 2.486132 1.399973 31 C 8.829005 7.727454 6.621137 5.705849 4.230073 32 H 6.300760 7.323044 9.049691 9.458544 10.885550 33 H 5.007834 6.460118 8.795754 8.607184 9.783352 34 H 2.958772 3.073039 4.309341 4.679941 6.007717 35 H 4.901602 5.297823 6.721007 6.270086 6.935931 36 H 1.085128 2.129155 4.479519 3.911476 4.949054 37 H 4.931959 3.482944 1.080086 2.211126 2.943510 38 H 6.288574 4.840789 2.737956 2.738086 2.162528 39 H 8.220289 6.865580 5.071768 4.653483 3.404588 40 H 6.952176 6.157072 5.889966 4.632744 3.404698 41 H 4.482507 3.743046 4.034688 2.678468 2.147337 42 H 2.758342 4.153780 6.486903 6.217214 7.368744 43 H 3.079322 4.114852 6.092308 6.150181 7.437983 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916817 13.233458 13.607448 12.724209 11.350961 33 H 11.054324 12.178772 12.173420 11.038275 9.790378 34 H 6.978923 8.239980 8.644987 7.892825 6.566288 35 H 8.115251 8.935497 8.728618 7.652126 6.682404 36 H 6.252244 7.321418 7.322267 6.251599 4.964208 37 H 2.923185 4.253367 5.283251 5.303826 4.304286 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610633 9.731566 9.776920 8.708655 7.441608 43 H 8.506146 9.732154 10.013824 9.130652 7.814667 31 32 33 34 35 31 C 0.000000 32 H 15.015951 0.000000 33 H 13.462105 4.166288 0.000000 34 H 10.032664 5.508580 6.080836 0.000000 35 H 9.833006 7.931991 7.018379 4.190829 0.000000 36 H 8.640086 6.871126 4.871150 3.968232 5.152906 37 H 6.623095 9.745348 9.773916 5.012576 7.523085 38 H 4.583197 11.782325 11.260470 6.919329 8.556578 39 H 2.675308 14.049694 13.150996 9.044166 9.888521 40 H 2.676166 13.188668 11.224754 8.475809 7.744451 41 H 4.596527 10.717828 8.918624 6.129845 5.928020 42 H 11.084910 5.195144 2.573225 4.783076 6.261054 43 H 11.377280 4.811193 3.529848 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590237 2.280105 0.000000 39 H 8.311042 4.707121 2.454275 0.000000 40 H 6.582357 6.321491 4.956177 4.302434 0.000000 41 H 4.185639 4.775812 4.295743 4.955199 2.475998 42 H 2.492356 7.493159 8.823833 10.686754 8.987088 43 H 3.221973 6.970025 8.510235 10.583699 9.587270 41 42 43 41 H 0.000000 42 H 6.647864 0.000000 43 H 7.215503 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252937 0.0642913 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3144477377 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2803167567 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1955. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3250 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1804. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1707 219. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001675 -0.000000313 0.000000153 2 9 -0.000000096 -0.000002458 -0.000000155 3 9 -0.000001438 0.000001161 -0.000000037 4 8 0.000001547 0.000000683 0.000000027 5 1 0.000001743 0.000000672 0.000000273 6 7 0.000000439 0.000001979 0.000000150 7 7 0.000001270 0.000001402 0.000000123 8 7 0.000000629 0.000001829 0.000000190 9 7 -0.000000020 0.000000027 -0.000000125 10 7 -0.000001765 -0.000001475 -0.000000154 11 6 0.000001191 0.000001311 0.000000295 12 6 -0.000000050 0.000002189 0.000000096 13 6 0.000000517 0.000002005 0.000000114 14 6 0.000000196 0.000000414 0.000000132 15 6 -0.000000046 0.000000494 0.000000027 16 6 0.000000069 -0.000000836 -0.000000078 17 6 -0.000000532 -0.000001909 -0.000000191 18 6 -0.000001490 -0.000001205 -0.000000219 19 6 -0.000001665 -0.000000593 -0.000000154 20 6 -0.000001277 0.000000191 -0.000000111 21 6 0.000000250 0.000000782 0.000000040 22 6 0.000000482 0.000000187 0.000000050 23 6 0.000001520 -0.000000736 0.000000057 24 6 0.000000380 -0.000000560 0.000000039 25 6 0.000000067 -0.000000686 -0.000000058 26 6 0.000000550 -0.000001048 -0.000000031 27 6 0.000000133 -0.000001181 -0.000000008 28 6 -0.000000900 -0.000001118 -0.000000108 29 6 -0.000001452 -0.000000765 -0.000000125 30 6 -0.000000952 -0.000000549 -0.000000060 31 6 -0.000001285 -0.000001416 -0.000000377 32 1 0.000001693 0.000001129 0.000000201 33 1 -0.000000644 0.000002512 0.000000159 34 1 0.000000902 -0.000001082 -0.000000014 35 1 -0.000002025 -0.000001996 -0.000000242 36 1 -0.000000520 0.000001072 0.000000105 37 1 0.000001974 -0.000001071 0.000000066 38 1 0.000001343 -0.000001117 0.000000028 39 1 0.000000557 -0.000001497 -0.000000093 40 1 -0.000002218 -0.000000694 -0.000000219 41 1 -0.000001408 -0.000000300 -0.000000123 42 1 -0.000000287 0.000002164 0.000000129 43 1 0.000000946 0.000002400 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002512 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000048 Search for a local minimum. Step number 47 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 47 DE= -2.68D-11 DEPred=-7.34D-11 R= 3.65D-01 Trust test= 3.65D-01 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00161 0.00236 0.00257 0.00933 0.01102 Eigenvalues --- 0.01244 0.01494 0.01522 0.01564 0.01799 Eigenvalues --- 0.01870 0.01900 0.01930 0.02035 0.02079 Eigenvalues --- 0.02099 0.02124 0.02152 0.02160 0.02191 Eigenvalues --- 0.02197 0.02212 0.02222 0.02237 0.02358 Eigenvalues --- 0.02456 0.02480 0.02525 0.02559 0.02612 Eigenvalues --- 0.02847 0.03311 0.04493 0.05086 0.05393 Eigenvalues --- 0.05592 0.05800 0.06554 0.06620 0.07112 Eigenvalues --- 0.07611 0.08241 0.09127 0.10137 0.12188 Eigenvalues --- 0.12934 0.15025 0.15837 0.15911 0.15948 Eigenvalues --- 0.15992 0.16000 0.16007 0.16009 0.16119 Eigenvalues --- 0.16712 0.17659 0.18039 0.20453 0.20798 Eigenvalues --- 0.22014 0.22448 0.22826 0.22952 0.23808 Eigenvalues --- 0.23865 0.24214 0.24342 0.24484 0.24940 Eigenvalues --- 0.24992 0.25121 0.25364 0.25976 0.27908 Eigenvalues --- 0.29164 0.29685 0.30393 0.31102 0.32341 Eigenvalues --- 0.33231 0.33576 0.34300 0.34736 0.35004 Eigenvalues --- 0.35086 0.35147 0.35264 0.35368 0.35412 Eigenvalues --- 0.35439 0.35492 0.35616 0.35651 0.35773 Eigenvalues --- 0.35985 0.36092 0.36600 0.40117 0.40911 Eigenvalues --- 0.42075 0.42550 0.44232 0.45814 0.46456 Eigenvalues --- 0.46643 0.47847 0.48540 0.48782 0.50090 Eigenvalues --- 0.50488 0.51056 0.51616 0.52407 0.53291 Eigenvalues --- 0.55510 0.56591 0.57064 0.58032 0.60622 Eigenvalues --- 0.64388 0.67922 1.28417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.27078159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79740 0.20260 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 0.00000 0.00000 3.29274 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 -0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 0.00000 -0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 0.00000 0.00000 2.77576 R25 2.99540 0.00000 -0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 -0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 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D54 3.07869 -0.00000 -0.00000 0.00000 0.00000 3.07869 D55 -2.52965 0.00000 0.00000 0.00001 0.00001 -2.52964 D56 0.50617 0.00000 0.00000 0.00001 0.00001 0.50617 D57 1.20081 0.00000 0.00000 0.00001 0.00001 1.20082 D58 -2.04656 0.00000 0.00000 0.00001 0.00001 -2.04655 D59 -0.22920 0.00000 0.00000 0.00000 0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 0.00000 0.00000 -0.00000 0.00000 -0.05778 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02780 0.00000 -0.00000 0.00000 0.00000 -0.02780 D66 2.91935 -0.00000 -0.00000 0.00000 -0.00000 2.91935 D67 -2.84251 -0.00000 -0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 -0.00000 0.00000 0.00000 0.47431 D69 0.48987 -0.00000 -0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 -0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 -0.00000 -0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 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0.00000 0.02158 D91 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 0.00000 -3.12041 D93 3.13435 -0.00000 -0.00000 0.00000 -0.00000 3.13434 D94 -0.00617 0.00000 -0.00000 0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 -0.00000 0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 -0.00000 0.00000 0.00000 3.13581 D97 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D99 3.12465 0.00000 -0.00000 0.00000 0.00000 3.12466 D100 -0.01070 -0.00000 -0.00000 0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 -0.00000 0.00000 0.00000 3.13404 D104 -0.00422 -0.00000 -0.00000 0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.377137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708056 5.250762 7.303187 2 9 0 -1.091592 8.017468 3.885150 3 9 0 3.926323 9.708381 4.030382 4 8 0 3.114434 5.636641 4.849341 5 1 0 3.289047 5.419103 3.912007 6 7 0 5.231364 7.470073 0.931301 7 7 0 4.367647 6.040622 2.442234 8 7 0 4.965568 7.083320 3.067000 9 7 0 2.060510 7.508359 8.471416 10 7 0 -0.517389 9.401914 15.385911 11 6 0 4.551016 6.321897 1.164613 12 6 0 5.469509 7.922543 2.151295 13 6 0 4.957400 7.164362 4.517662 14 6 0 3.556729 6.923836 5.050516 15 6 0 2.444211 8.031712 4.946876 16 6 0 1.085421 7.559542 4.605716 17 6 0 0.142486 8.435601 4.209655 18 6 0 0.383071 9.855016 4.363909 19 6 0 1.672034 10.260680 4.334270 20 6 0 2.684679 9.396686 4.460461 21 6 0 3.107277 7.546336 6.302342 22 6 0 2.326243 6.878736 7.363694 23 6 0 1.051678 5.472464 8.871403 24 6 0 1.337729 6.723960 9.342313 25 6 0 0.940410 7.282704 10.649325 26 6 0 0.404793 6.470872 11.657051 27 6 0 0.026002 7.010873 12.875455 28 6 0 0.185248 8.382412 13.105121 29 6 0 0.725836 9.203154 12.109331 30 6 0 1.099031 8.652055 10.893545 31 6 0 -0.203314 8.946354 14.366540 32 1 0 4.181089 5.675191 0.382433 33 1 0 5.988410 8.832217 2.413376 34 1 0 0.853046 6.506327 4.692637 35 1 0 -0.451575 10.488770 4.658477 36 1 0 3.749313 8.320838 6.709083 37 1 0 0.490830 4.681457 9.347158 38 1 0 0.289880 5.404118 11.500356 39 1 0 -0.386461 6.375167 13.650493 40 1 0 0.849779 10.264931 12.289471 41 1 0 1.518126 9.281378 10.117721 42 1 0 5.348595 8.135710 4.806492 43 1 0 5.602512 6.381455 4.924277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213029 0.000000 3 F 5.958383 5.297146 0.000000 4 O 2.854499 4.928352 4.231894 0.000000 5 H 3.745393 5.093351 4.337977 0.977960 0.000000 6 N 7.611831 7.000332 4.039487 4.816004 4.106541 7 N 5.596978 5.982743 4.021124 2.743703 1.926109 8 N 5.649331 6.183138 2.983132 2.948952 2.508860 9 N 2.566267 5.588271 5.295672 4.211118 5.163575 10 N 9.354951 11.598013 12.197891 11.763789 12.728009 11 C 6.849223 6.489631 4.480084 4.013797 3.155278 12 C 6.915846 6.786996 3.016887 4.248668 3.757890 13 C 4.688203 6.141512 2.787938 2.416706 2.489207 14 C 3.360252 4.915384 2.988472 1.375851 1.905801 15 C 3.718576 3.691797 2.418230 2.488991 2.934353 16 C 3.604787 2.338439 3.608219 2.806028 3.149394 17 C 4.707882 1.342792 3.996189 4.132293 4.369062 18 C 5.620863 2.404252 3.561935 5.048829 5.322241 19 C 5.823663 3.587665 2.340770 4.871094 5.121905 20 C 5.120895 4.061213 1.350482 3.804451 4.060447 21 C 2.868653 4.867780 3.241463 2.399625 3.204975 22 C 1.742446 5.007851 4.655977 2.913077 3.869324 23 C 1.714434 5.994444 7.045712 4.523151 5.440981 24 C 2.542732 6.111905 6.619985 4.952347 5.915954 25 C 3.989325 7.100914 7.655717 6.409035 7.374318 26 C 4.705666 8.064339 9.002706 7.374484 8.331317 27 C 6.080910 9.115253 10.036153 8.708929 9.670811 28 C 6.766729 9.315115 9.904783 9.180267 10.145350 29 C 6.299617 8.505648 8.704470 8.434031 9.385372 30 C 4.983009 7.370151 7.497494 7.048899 7.999377 31 C 8.197664 10.559895 11.156646 10.608427 11.573044 32 H 7.361580 6.749552 5.444177 4.592657 3.649550 33 H 7.420142 7.277113 2.763073 4.940179 4.602370 34 H 3.020342 2.591756 4.487400 2.427917 2.779486 35 H 6.252618 2.667394 4.491046 6.024616 6.344367 36 H 3.734308 5.612574 3.021928 3.326654 4.056543 37 H 2.446133 6.592917 8.083358 5.293962 6.157516 38 H 4.432941 8.168807 9.356864 7.229673 8.159550 39 H 6.777875 9.927552 11.056987 9.500630 10.452824 40 H 7.123312 8.913620 8.831049 9.050153 9.980681 41 H 4.919709 6.874084 6.560293 6.602131 7.520918 42 H 5.273513 6.506832 2.257986 3.352411 3.524457 43 H 4.701539 6.969028 3.831070 2.598249 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179799 6.620285 6.150426 0.000000 10 N 15.675328 14.237298 13.681896 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408458 12 C 1.322811 2.200085 1.340435 7.192826 14.600909 13 C 3.609778 2.432695 1.452947 4.913500 12.373310 14 C 4.480034 2.870678 2.438155 3.779272 11.382430 15 C 4.920213 3.733266 3.284908 3.583785 10.937184 16 C 5.540594 4.214354 4.201188 3.987111 11.053322 17 C 6.129970 5.168335 5.137747 4.764577 11.237344 18 C 6.401305 5.841172 5.510314 5.019185 11.068001 19 C 5.660081 5.353038 4.748574 4.984192 11.299108 20 C 4.759455 4.262486 3.534947 4.476955 11.385022 21 C 5.776300 4.330836 3.759663 2.408743 9.954527 22 C 7.082732 5.393565 5.046729 1.301571 8.877423 23 C 9.192683 7.256216 7.183626 2.307076 7.767971 24 C 9.298505 7.566931 7.257404 1.377009 6.865711 25 C 10.624848 8.980260 8.586810 2.459437 5.389942 26 C 11.804062 10.040028 9.744985 3.737117 4.831753 27 C 13.037234 11.342106 10.982274 4.876707 3.509237 28 C 13.209752 11.690749 11.193881 5.074623 2.595204 29 C 12.175866 10.803572 10.209445 4.229434 3.510141 30 C 10.849865 9.430170 8.869377 2.845908 4.832852 31 C 14.567799 13.096795 12.564547 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560900 16.157615 33 H 2.150605 3.228113 2.128866 7.340358 14.523658 34 H 5.852018 4.199239 4.459647 4.091603 11.162824 35 H 7.436408 6.922618 6.593582 5.452699 10.782552 36 H 6.025200 4.877266 4.034290 2.572547 9.729379 37 H 10.053640 8.034614 8.076671 3.349954 7.730832 38 H 11.848685 9.954039 9.787914 4.091140 5.633081 39 H 13.947639 12.179431 11.880910 5.839061 3.491421 40 H 12.490699 11.277778 10.588501 4.862315 3.493120 41 H 10.072699 8.805417 8.150397 2.479535 5.649042 42 H 3.933690 3.307774 2.068831 4.963542 12.162942 43 H 4.155321 2.793134 2.085135 5.137888 12.490883 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614087 1.517783 0.000000 15 C 4.654848 4.120633 2.693072 1.573476 0.000000 16 C 5.038185 5.037478 3.893089 2.590239 1.478393 17 C 5.759789 5.733868 4.989420 3.827472 2.450420 18 C 6.331682 5.873838 5.309214 4.374398 2.812933 19 C 5.818013 4.965187 4.518235 3.898669 2.437180 20 C 4.878540 3.906484 3.186189 2.687680 1.468870 21 C 5.475390 4.790915 2.598835 1.468531 1.585098 22 C 6.609713 6.175659 3.886447 2.620482 2.680351 23 C 8.506557 8.407138 6.088698 4.793844 4.887822 24 C 8.795547 8.379674 6.047580 4.835642 4.717455 25 C 10.194087 9.650837 7.331269 6.190362 5.944776 26 C 11.282935 10.868214 8.495765 7.333906 7.184838 27 C 12.573554 12.061116 9.705408 8.585061 8.351779 28 C 12.879495 12.170505 9.899573 8.852739 8.472478 29 C 11.946569 11.104273 8.927275 7.939529 7.458274 30 C 10.582909 9.801031 7.599482 6.570237 6.128394 31 C 14.275234 13.507083 11.260944 10.247771 9.827310 32 H 1.080222 3.136797 4.463228 4.872365 5.422552 33 H 3.150749 1.079561 2.876238 4.063188 4.429534 34 H 5.114289 5.456722 4.160450 2.759039 2.218838 35 H 7.388899 6.923201 6.350474 5.378564 3.808659 36 H 5.948079 4.887857 2.756671 2.177050 2.211845 37 H 9.280636 9.331255 7.031294 5.734905 5.865355 38 H 11.217271 10.980708 8.581504 7.387982 7.381970 39 H 13.426792 12.996858 10.610763 9.476782 9.301065 40 H 12.369687 11.384696 9.321325 8.419797 7.838571 41 H 9.905306 8.995765 6.904420 5.948989 5.399717 42 H 4.146002 2.666482 1.086265 2.176918 2.909634 43 H 3.904391 3.175228 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384524 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639435 3.736324 4.063106 3.647040 2.644789 22 C 3.099932 4.140119 4.651115 4.587260 3.859703 23 C 4.749012 5.598098 6.322286 6.625514 6.125570 24 C 4.816348 5.540983 5.958137 6.140085 5.726274 25 C 6.051684 6.590539 6.814240 7.020224 6.768562 26 C 7.167271 7.706664 8.040076 8.342162 8.096244 27 C 8.355357 8.782910 8.981262 9.285608 9.141815 28 C 8.586461 8.895728 8.866594 9.092099 9.055719 29 C 7.689928 7.958286 7.780358 7.903495 7.898084 30 C 6.382050 6.755458 6.678013 6.777913 6.667333 31 C 9.942724 10.175595 10.060921 10.290327 10.328296 32 H 5.565075 6.211104 6.909996 6.552792 5.720059 33 H 5.519544 6.128519 6.022502 4.935731 3.927317 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478512 4.389705 4.380083 3.703757 2.710571 37 H 5.578367 6.372509 7.184017 7.592893 7.136257 38 H 7.267378 7.897210 8.411186 8.766375 8.440129 39 H 9.239977 9.677530 9.946968 10.301778 10.149787 40 H 8.149525 8.314454 7.949867 7.997585 8.087899 41 H 5.790867 6.124782 5.892687 5.867796 5.777433 42 H 4.306616 5.248783 5.273361 4.272657 2.967533 43 H 4.679047 5.877251 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093680 4.721359 3.029045 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209882 4.270528 2.794738 29 C 6.491335 5.521348 4.950596 3.765263 2.421938 30 C 5.131746 4.136491 3.768435 2.486132 1.399974 31 C 8.829006 7.727454 6.621136 5.705848 4.230073 32 H 6.300760 7.323045 9.049691 9.458544 10.885549 33 H 5.007842 6.460124 8.795759 8.607192 9.783361 34 H 2.958771 3.073035 4.309340 4.679933 6.007706 35 H 4.901595 5.297812 6.720999 6.270066 6.935902 36 H 1.085128 2.129155 4.479519 3.911477 4.949057 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288574 4.840789 2.737955 2.738086 2.162528 39 H 8.220290 6.865580 5.071767 4.653483 3.404588 40 H 6.952178 6.157073 5.889966 4.632744 3.404698 41 H 4.482509 3.743047 4.034688 2.678468 2.147337 42 H 2.758340 4.153779 6.486901 6.217215 7.368746 43 H 3.079320 4.114849 6.092303 6.150181 7.437985 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916817 13.233457 13.607446 12.724206 11.350959 33 H 11.054332 12.178781 12.173431 11.038289 9.790391 34 H 6.978915 8.239969 8.644973 7.892808 6.566272 35 H 8.115227 8.935468 8.728579 7.652081 6.682363 36 H 6.252245 7.321420 7.322271 6.251606 4.964214 37 H 2.923185 4.253366 5.283250 5.303825 4.304285 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610634 9.731569 9.776926 8.708663 7.441615 43 H 8.506146 9.732156 10.013830 9.130660 7.814674 31 32 33 34 35 31 C 0.000000 32 H 15.015949 0.000000 33 H 13.462117 4.166288 0.000000 34 H 10.032648 5.508585 6.080851 0.000000 35 H 9.832963 7.932003 7.018408 4.190829 0.000000 36 H 8.640091 6.871126 4.871156 3.968232 5.152899 37 H 6.623094 9.745348 9.773921 5.012576 7.523080 38 H 4.583196 11.782325 11.260475 6.919325 8.556561 39 H 2.675307 14.049694 13.151003 9.044157 9.888495 40 H 2.676165 13.188666 11.224770 8.475790 7.744398 41 H 4.596527 10.717825 8.918638 6.129827 5.927973 42 H 11.084916 5.195144 2.573225 4.783076 6.261052 43 H 11.377286 4.811195 3.529841 4.756751 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590237 2.280105 0.000000 39 H 8.311043 4.707121 2.454275 0.000000 40 H 6.582365 6.321490 4.956177 4.302434 0.000000 41 H 4.185647 4.775811 4.295743 4.955199 2.475998 42 H 2.492355 7.493156 8.823832 10.686756 8.987097 43 H 3.221969 6.970019 8.510232 10.583699 9.587280 41 42 43 41 H 0.000000 42 H 6.647873 0.000000 43 H 7.215512 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252940 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3145801012 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2804491186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2860 1719. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1804 1312. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001549 -0.000000408 0.000000063 2 9 -0.000000152 -0.000002527 -0.000000222 3 9 -0.000001300 0.000001163 0.000000053 4 8 0.000001550 0.000000655 0.000000089 5 1 0.000001748 0.000000629 0.000000201 6 7 0.000000367 0.000002039 0.000000029 7 7 0.000001549 0.000001277 0.000000200 8 7 0.000000568 0.000001869 0.000000166 9 7 -0.000000034 -0.000000025 0.000000091 10 7 -0.000001673 -0.000001538 -0.000000284 11 6 0.000001141 0.000001392 0.000000313 12 6 -0.000000106 0.000002083 0.000000191 13 6 0.000000395 0.000001936 0.000000087 14 6 0.000000480 0.000000697 0.000000093 15 6 -0.000000180 0.000000262 -0.000000129 16 6 0.000000121 -0.000000886 0.000000052 17 6 -0.000000510 -0.000001519 -0.000000125 18 6 -0.000001486 -0.000001510 -0.000000207 19 6 -0.000001784 -0.000000370 -0.000000202 20 6 -0.000001315 0.000000127 -0.000000011 21 6 0.000000186 0.000000614 0.000000083 22 6 0.000000454 0.000000162 0.000000099 23 6 0.000001491 -0.000000634 -0.000000018 24 6 0.000000522 -0.000000424 0.000000015 25 6 0.000000033 -0.000000658 -0.000000055 26 6 0.000000581 -0.000001001 -0.000000151 27 6 0.000000078 -0.000001340 -0.000000075 28 6 -0.000000833 -0.000001192 -0.000000276 29 6 -0.000001339 -0.000000672 -0.000000212 30 6 -0.000000940 -0.000000712 -0.000000152 31 6 -0.000001486 -0.000001187 0.000000149 32 1 0.000001733 0.000001123 0.000000184 33 1 -0.000000718 0.000002564 0.000000141 34 1 0.000000895 -0.000001069 -0.000000009 35 1 -0.000001973 -0.000001992 -0.000000350 36 1 -0.000000527 0.000001152 0.000000050 37 1 0.000001970 -0.000001080 0.000000037 38 1 0.000001295 -0.000001098 0.000000021 39 1 0.000000502 -0.000001495 -0.000000049 40 1 -0.000002164 -0.000000673 -0.000000164 41 1 -0.000001364 -0.000000305 -0.000000105 42 1 -0.000000310 0.000002210 0.000000147 43 1 0.000000986 0.000002365 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002564 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000089 Search for a local minimum. Step number 48 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 48 DE= 2.32D-11 DEPred=-7.38D-12 R=-3.14D+00 Trust test=-3.14D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00098 0.00175 0.00353 0.00940 0.01116 Eigenvalues --- 0.01257 0.01483 0.01525 0.01579 0.01799 Eigenvalues --- 0.01869 0.01901 0.01952 0.02044 0.02087 Eigenvalues --- 0.02099 0.02137 0.02153 0.02159 0.02191 Eigenvalues --- 0.02198 0.02212 0.02222 0.02246 0.02378 Eigenvalues --- 0.02445 0.02485 0.02527 0.02571 0.02601 Eigenvalues --- 0.02821 0.03318 0.04894 0.05123 0.05384 Eigenvalues --- 0.05582 0.05873 0.06559 0.06712 0.07157 Eigenvalues --- 0.07651 0.08248 0.09173 0.10177 0.12219 Eigenvalues --- 0.12939 0.15351 0.15849 0.15930 0.15976 Eigenvalues --- 0.15991 0.16001 0.16009 0.16016 0.16123 Eigenvalues --- 0.16731 0.17714 0.18125 0.20493 0.20788 Eigenvalues --- 0.22009 0.22735 0.22904 0.22972 0.23792 Eigenvalues --- 0.23925 0.24312 0.24394 0.24554 0.24918 Eigenvalues --- 0.24986 0.25146 0.25320 0.25979 0.28167 Eigenvalues --- 0.29206 0.29941 0.30510 0.30991 0.32459 Eigenvalues --- 0.33022 0.33397 0.34374 0.34804 0.35006 Eigenvalues --- 0.35108 0.35143 0.35269 0.35358 0.35407 Eigenvalues --- 0.35434 0.35508 0.35628 0.35646 0.35782 Eigenvalues --- 0.35984 0.36106 0.36398 0.40184 0.40941 Eigenvalues --- 0.42056 0.42547 0.44444 0.45825 0.46609 Eigenvalues --- 0.46698 0.47872 0.48408 0.48997 0.50234 Eigenvalues --- 0.50629 0.51117 0.51759 0.52508 0.53358 Eigenvalues --- 0.55694 0.56578 0.57126 0.58014 0.60688 Eigenvalues --- 0.64437 0.67462 1.28377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.92578382D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27638 0.72362 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 -0.00000 0.00000 0.00000 3.29274 R2 3.23981 0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 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0.00000 2.52677 R32 2.79154 0.00000 -0.00000 0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 -0.00000 0.00000 2.78908 R37 2.64661 -0.00000 -0.00000 0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 -0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 0.00000 0.00000 -0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 -0.00000 0.00000 2.64389 R44 2.71239 0.00000 0.00000 -0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 0.00000 -0.00000 0.00000 2.04719 A1 1.55404 -0.00000 -0.00000 0.00000 -0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 -0.00000 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2.11846 A59 2.08780 -0.00000 -0.00000 0.00000 -0.00000 2.08780 A60 2.07693 0.00000 -0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 -0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 0.00000 -0.00000 0.00000 2.09930 A66 2.09513 -0.00000 -0.00000 0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 -0.00000 0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 -0.00000 0.00000 2.09253 A69 2.09395 0.00000 -0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 -0.00000 -0.00000 0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 -0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 A77 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D1 0.00712 0.00000 0.00000 -0.00000 -0.00000 0.00712 D2 3.13315 0.00000 0.00000 -0.00000 0.00000 3.13315 D3 -0.00817 -0.00000 -0.00000 0.00000 -0.00000 -0.00817 D4 3.12271 0.00000 0.00000 -0.00000 0.00000 3.12272 D5 -0.84999 0.00000 0.00000 0.00000 0.00001 -0.84998 D6 1.68290 -0.00000 0.00000 0.00000 0.00000 1.68291 D7 2.90549 0.00000 0.00000 0.00000 0.00000 2.90550 D8 -0.00802 0.00000 -0.00000 0.00000 -0.00000 -0.00802 D9 3.13431 0.00000 0.00000 -0.00000 0.00000 3.13431 D10 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00711 D11 -3.13171 0.00000 0.00000 -0.00000 0.00000 -3.13171 D12 -0.00071 -0.00000 -0.00000 0.00000 0.00000 -0.00071 D13 3.11876 -0.00000 -0.00000 -0.00000 -0.00000 3.11875 D14 0.00553 -0.00000 0.00000 -0.00000 0.00000 0.00553 D15 -3.13679 -0.00000 -0.00000 -0.00000 -0.00000 -3.13679 D16 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D17 3.13467 -0.00000 -0.00000 0.00000 -0.00000 3.13467 D18 -3.12069 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.90097 D37 2.89166 -0.00000 0.00000 0.00000 0.00000 2.89166 D38 1.58609 0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03362 0.00000 -0.00000 -0.00000 -0.00000 -0.03362 D40 -2.58405 0.00000 -0.00000 0.00000 -0.00000 -2.58405 D41 2.44632 0.00000 -0.00000 -0.00000 -0.00001 2.44632 D42 -0.10411 0.00000 -0.00000 0.00000 -0.00000 -0.10411 D43 0.07995 -0.00000 0.00000 0.00000 0.00000 0.07995 D44 2.67474 -0.00000 0.00000 0.00000 0.00000 2.67474 D45 -2.39599 -0.00000 0.00000 -0.00000 0.00000 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 0.00000 0.00000 0.00001 0.00001 -2.88747 D48 0.27080 0.00000 0.00000 0.00001 0.00001 0.27081 D49 -0.26608 0.00000 0.00000 0.00000 0.00001 -0.26607 D50 2.89220 0.00000 0.00000 0.00000 0.00001 2.89221 D51 2.29320 0.00000 0.00000 0.00001 0.00001 2.29321 D52 -0.83171 0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04288 -0.00000 -0.00001 -0.00001 -0.00001 0.04286 D54 3.07869 -0.00000 -0.00000 -0.00001 -0.00001 3.07868 D55 -2.52964 -0.00000 -0.00001 -0.00001 -0.00001 -2.52966 D56 0.50617 -0.00000 -0.00000 -0.00000 -0.00001 0.50616 D57 1.20082 -0.00000 -0.00001 -0.00001 -0.00002 1.20080 D58 -2.04655 -0.00000 -0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22920 -0.00000 -0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 -0.00000 -0.00000 -0.00000 -0.00000 -2.56899 D61 2.28200 -0.00000 -0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 -0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 -0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 -0.00000 -0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02780 -0.00000 -0.00000 0.00000 0.00000 -0.02779 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 -0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 -0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 -0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 -0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69896 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00000 0.00001 2.78066 D74 -0.25188 0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06326 -0.00000 -0.00001 0.00000 -0.00001 -0.06327 D76 3.06193 -0.00000 -0.00001 0.00000 -0.00001 3.06193 D77 1.27094 -0.00000 -0.00001 0.00000 -0.00000 1.27094 D78 -1.88705 -0.00000 -0.00001 0.00000 -0.00000 -1.88706 D79 -2.67955 -0.00000 -0.00001 0.00000 -0.00000 -2.67955 D80 0.44564 -0.00000 -0.00001 0.00000 -0.00000 0.44564 D81 0.00796 0.00000 0.00000 -0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 -0.00000 -0.00000 0.00000 -0.00000 -3.12179 D84 0.00988 0.00000 -0.00000 0.00000 0.00000 0.00988 D85 -2.95345 -0.00000 -0.00000 0.00000 -0.00000 -2.95345 D86 0.18855 -0.00000 -0.00000 0.00000 -0.00000 0.18854 D87 0.19848 -0.00000 -0.00000 0.00000 -0.00000 0.19848 D88 -2.94271 -0.00000 -0.00000 0.00000 -0.00000 -2.94271 D89 -3.13236 -0.00000 -0.00000 -0.00000 -0.00000 -3.13236 D90 0.02158 -0.00000 -0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 -0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 -0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 -0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D103 3.13404 0.00000 -0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.697979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708048 5.250764 7.303186 2 9 0 -1.091584 8.017462 3.885122 3 9 0 3.926331 9.708386 4.030405 4 8 0 3.114434 5.636642 4.849343 5 1 0 3.289053 5.419101 3.912012 6 7 0 5.231349 7.470079 0.931304 7 7 0 4.367657 6.040615 2.442240 8 7 0 4.965568 7.083321 3.067004 9 7 0 2.060508 7.508359 8.471418 10 7 0 -0.517376 9.401910 15.385920 11 6 0 4.551017 6.321894 1.164618 12 6 0 5.469493 7.922551 2.151298 13 6 0 4.957400 7.164362 4.517666 14 6 0 3.556729 6.923836 5.050520 15 6 0 2.444210 8.031713 4.946876 16 6 0 1.085423 7.559542 4.605710 17 6 0 0.142491 8.435598 4.209636 18 6 0 0.383073 9.855014 4.363883 19 6 0 1.672036 10.260681 4.334256 20 6 0 2.684680 9.396687 4.460463 21 6 0 3.107274 7.546336 6.302344 22 6 0 2.326239 6.878737 7.363695 23 6 0 1.051671 5.472467 8.871402 24 6 0 1.337725 6.723960 9.342314 25 6 0 0.940409 7.282704 10.649328 26 6 0 0.404791 6.470871 11.657052 27 6 0 0.026003 7.010872 12.875458 28 6 0 0.185254 8.382410 13.105127 29 6 0 0.725844 9.203151 12.109338 30 6 0 1.099035 8.652054 10.893550 31 6 0 -0.203305 8.946351 14.366547 32 1 0 4.181095 5.675184 0.382440 33 1 0 5.988383 8.832232 2.413377 34 1 0 0.853048 6.506328 4.692635 35 1 0 -0.451577 10.488768 4.658435 36 1 0 3.749308 8.320840 6.709085 37 1 0 0.490821 4.681460 9.347156 38 1 0 0.289873 5.404119 11.500355 39 1 0 -0.386462 6.375166 13.650495 40 1 0 0.849791 10.264928 12.289480 41 1 0 1.518132 9.281376 10.117727 42 1 0 5.348596 8.135709 4.806496 43 1 0 5.602512 6.381455 4.924281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213033 0.000000 3 F 5.958377 5.297150 0.000000 4 O 2.854499 4.928347 4.231895 0.000000 5 H 3.745394 5.093347 4.337984 0.977960 0.000000 6 N 7.611825 7.000296 4.039494 4.815999 4.106536 7 N 5.596980 5.982737 4.021141 2.743704 1.926109 8 N 5.649330 6.183124 2.983139 2.948951 2.508858 9 N 2.566267 5.588289 5.295660 4.211117 5.163575 10 N 9.354951 11.598050 12.197876 11.763789 12.728010 11 C 6.849219 6.489610 4.480100 4.013794 3.155275 12 C 6.915842 6.786965 3.016885 4.248663 3.757885 13 C 4.688205 6.141507 2.787935 2.416705 2.489204 14 C 3.360253 4.915383 2.988470 1.375851 1.905802 15 C 3.718576 3.691797 2.418229 2.488991 2.934357 16 C 3.604787 2.338439 3.608222 2.806026 3.149395 17 C 4.707886 1.342792 3.996192 4.132290 4.369060 18 C 5.620869 2.404251 3.561935 5.048828 5.322239 19 C 5.823668 3.587667 2.340769 4.871095 5.121908 20 C 5.120894 4.061213 1.350482 3.804452 4.060450 21 C 2.868653 4.867784 3.241453 2.399624 3.204975 22 C 1.742446 5.007861 4.655967 2.913077 3.869324 23 C 1.714434 5.994458 7.045703 4.523151 5.440981 24 C 2.542732 6.111925 6.619974 4.952347 5.915955 25 C 3.989325 7.100940 7.655704 6.409034 7.374318 26 C 4.705666 8.064364 9.002694 7.374483 8.331317 27 C 6.080910 9.115282 10.036140 8.708928 9.670812 28 C 6.766729 9.315148 9.904769 9.180267 10.145350 29 C 6.299618 8.505682 8.704455 8.434030 9.385373 30 C 4.983009 7.370182 7.497480 7.048899 7.999378 31 C 8.197664 10.559931 11.156631 10.608427 11.573044 32 H 7.361578 6.749533 5.444196 4.592655 3.649548 33 H 7.420135 7.277075 2.763057 4.940173 4.602364 34 H 3.020338 2.591755 4.487404 2.427916 2.779488 35 H 6.252629 2.667392 4.491046 6.024617 6.344367 36 H 3.734309 5.612579 3.021911 3.326653 4.056543 37 H 2.446132 6.592930 8.083350 5.293962 6.157516 38 H 4.432941 8.168828 9.356853 7.229672 8.159550 39 H 6.777875 9.927580 11.056974 9.500630 10.452824 40 H 7.123312 8.913656 8.831034 9.050153 9.980682 41 H 4.919709 6.874115 6.560278 6.602131 7.520920 42 H 5.273515 6.506830 2.257979 3.352410 3.524455 43 H 4.701543 6.969024 3.831066 2.598249 2.702389 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179793 6.620287 6.150425 0.000000 10 N 15.675322 14.237300 13.681894 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408457 12 C 1.322811 2.200085 1.340435 7.192820 14.600902 13 C 3.609778 2.432694 1.452947 4.913499 12.373308 14 C 4.480030 2.870681 2.438154 3.779272 11.382429 15 C 4.920203 3.733273 3.284907 3.583786 10.937187 16 C 5.540574 4.214357 4.201182 3.987118 11.053335 17 C 6.129939 5.168332 5.137736 4.764593 11.237371 18 C 6.401272 5.841169 5.510303 5.019205 11.068036 19 C 5.660057 5.353041 4.748568 4.984205 11.299128 20 C 4.759443 4.262494 3.534946 4.476956 11.385025 21 C 5.776294 4.330839 3.759663 2.408743 9.954526 22 C 7.082726 5.393567 5.046728 1.301571 8.877423 23 C 9.192677 7.256217 7.183625 2.307075 7.767971 24 C 9.298499 7.566933 7.257403 1.377009 6.865711 25 C 10.624841 8.980262 8.586809 2.459437 5.389942 26 C 11.804056 10.040030 9.744984 3.737117 4.831753 27 C 13.037228 11.342108 10.982273 4.876707 3.509237 28 C 13.209745 11.690751 11.193880 5.074623 2.595205 29 C 12.175859 10.803574 10.209443 4.229433 3.510141 30 C 10.849858 9.430172 8.869375 2.845908 4.832852 31 C 14.567792 13.096797 12.564545 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560899 16.157616 33 H 2.150605 3.228113 2.128866 7.340348 14.523646 34 H 5.852003 4.199243 4.459643 4.091605 11.162832 35 H 7.436372 6.922615 6.593571 5.452728 10.782603 36 H 6.025196 4.877269 4.034290 2.572546 9.729377 37 H 10.053634 8.034615 8.076670 3.349953 7.730833 38 H 11.848679 9.954039 9.787913 4.091141 5.633081 39 H 13.947632 12.179432 11.880909 5.839061 3.491421 40 H 12.490692 11.277781 10.588499 4.862315 3.493120 41 H 10.072693 8.805420 8.150396 2.479535 5.649042 42 H 3.933691 3.307774 2.068832 4.963542 12.162940 43 H 4.155325 2.793129 2.085135 5.137888 12.490880 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056005 3.614081 1.517783 0.000000 15 C 4.654846 4.120621 2.693074 1.573478 0.000000 16 C 5.038177 5.037459 3.893087 2.590238 1.478392 17 C 5.759772 5.733840 4.989416 3.827471 2.450419 18 C 6.331665 5.873807 5.309211 4.374399 2.812933 19 C 5.818005 4.965162 4.518235 3.898672 2.437182 20 C 4.878541 3.906470 3.186190 2.687681 1.468869 21 C 5.475389 4.790908 2.598836 1.468530 1.585099 22 C 6.609711 6.175652 3.886448 2.620481 2.680352 23 C 8.506554 8.407132 6.088699 4.793843 4.887823 24 C 8.795545 8.379668 6.047580 4.835641 4.717457 25 C 10.194085 9.650830 7.331269 6.190361 5.944778 26 C 11.282932 10.868208 8.495765 7.333905 7.184840 27 C 12.573552 12.061109 9.705407 8.585061 8.351781 28 C 12.879494 12.170498 9.899571 8.852739 8.472480 29 C 11.946568 11.104265 8.927273 7.939528 7.458278 30 C 10.582908 9.801023 7.599481 6.570236 6.128397 31 C 14.275233 13.507076 11.260942 10.247770 9.827313 32 H 1.080222 3.136797 4.463228 4.872365 5.422553 33 H 3.150749 1.079561 2.876238 4.063180 4.429516 34 H 5.114283 5.456707 4.160449 2.759038 2.218837 35 H 7.388880 6.923170 6.350475 5.378568 3.808661 36 H 5.948078 4.887852 2.756673 2.177049 2.211845 37 H 9.280633 9.331250 7.031295 5.734904 5.865355 38 H 11.217269 10.980703 8.581504 7.387981 7.381972 39 H 13.426789 12.996852 10.610762 9.476781 9.301067 40 H 12.369687 11.384688 9.321323 8.419796 7.838575 41 H 9.905306 8.995757 6.904419 5.948988 5.399720 42 H 4.146002 2.666483 1.086265 2.176918 2.909636 43 H 3.904389 3.175233 1.092908 2.120222 3.563529 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639436 3.736328 4.063113 3.647046 2.644789 22 C 3.099936 4.140128 4.651128 4.587269 3.859703 23 C 4.749015 5.598109 6.322299 6.625523 6.125570 24 C 4.816354 5.541000 5.958157 6.140098 5.726275 25 C 6.051692 6.590560 6.814266 7.020240 6.768563 26 C 7.167279 7.706683 8.040100 8.342177 8.096245 27 C 8.355366 8.782932 8.981289 9.285625 9.141817 28 C 8.586472 8.895753 8.866625 9.092118 9.055722 29 C 7.689940 7.958312 7.780391 7.903515 7.898087 30 C 6.382061 6.755483 6.678044 6.777932 6.667335 31 C 9.942735 10.175622 10.060954 10.290347 10.328299 32 H 5.565070 6.211090 6.909981 6.552787 5.720063 33 H 5.519519 6.128484 6.022463 4.935696 3.927292 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326852 36 H 3.478512 4.389709 4.380092 3.703763 2.710569 37 H 5.578370 6.372520 7.184030 7.592901 7.136256 38 H 7.267384 7.897226 8.411206 8.766388 8.440129 39 H 9.239985 9.677552 9.946994 10.301794 10.149788 40 H 8.149537 8.314482 7.949902 7.997606 8.087902 41 H 5.790879 6.124808 5.892719 5.867816 5.777436 42 H 4.306615 5.248781 5.273361 4.272659 2.967533 43 H 4.679046 5.877248 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093680 4.721359 3.029045 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491334 5.521348 4.950596 3.765263 2.421938 30 C 5.131745 4.136491 3.768435 2.486132 1.399973 31 C 8.829005 7.727454 6.621137 5.705849 4.230073 32 H 6.300760 7.323044 9.049689 9.458543 10.885548 33 H 5.007832 6.460116 8.795751 8.607183 9.783351 34 H 2.958770 3.073036 4.309340 4.679935 6.007711 35 H 4.901608 5.297831 6.721021 6.270096 6.935940 36 H 1.085128 2.129155 4.479519 3.911477 4.949056 37 H 4.931959 3.482944 1.080086 2.211126 2.943510 38 H 6.288574 4.840789 2.737956 2.738086 2.162528 39 H 8.220289 6.865580 5.071768 4.653483 3.404588 40 H 6.952177 6.157072 5.889966 4.632744 3.404698 41 H 4.482508 3.743047 4.034688 2.678468 2.147337 42 H 2.758342 4.153780 6.486901 6.217215 7.368746 43 H 3.079322 4.114851 6.092305 6.150182 7.437985 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916815 13.233456 13.607446 12.724208 11.350960 33 H 11.054323 12.178771 12.173420 11.038276 9.790379 34 H 6.978918 8.239974 8.644979 7.892815 6.566278 35 H 8.115263 8.935509 8.728625 7.652129 6.682408 36 H 6.252244 7.321419 7.322269 6.251603 4.964212 37 H 2.923185 4.253366 5.283251 5.303826 4.304285 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610634 9.731568 9.776924 8.708660 7.441613 43 H 8.506146 9.732155 10.013828 9.130658 7.814672 31 32 33 34 35 31 C 0.000000 32 H 15.015950 0.000000 33 H 13.462105 4.166288 0.000000 34 H 10.032655 5.508582 6.080832 0.000000 35 H 9.833012 7.931985 7.018368 4.190829 0.000000 36 H 8.640089 6.871127 4.871148 3.968231 5.152913 37 H 6.623095 9.745345 9.773913 5.012576 7.523101 38 H 4.583196 11.782323 11.260468 6.919327 8.556593 39 H 2.675308 14.049692 13.150994 9.044161 9.888534 40 H 2.676166 13.188668 11.224756 8.475798 7.744450 41 H 4.596527 10.717827 8.918625 6.129834 5.928019 42 H 11.084914 5.195144 2.573225 4.783075 6.261056 43 H 11.377284 4.811192 3.529850 4.756750 7.320703 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590237 2.280105 0.000000 39 H 8.311042 4.707121 2.454275 0.000000 40 H 6.582362 6.321490 4.956177 4.302434 0.000000 41 H 4.185644 4.775811 4.295743 4.955199 2.475998 42 H 2.492356 7.493157 8.823832 10.686755 8.987095 43 H 3.221972 6.970021 8.510233 10.583699 9.587277 41 42 43 41 H 0.000000 42 H 6.647871 0.000000 43 H 7.215510 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252938 0.0642913 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3144425107 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2803115310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000006 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1767. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2694. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1804 1312. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001658 -0.000000369 0.000000123 2 9 -0.000000139 -0.000002463 -0.000000147 3 9 -0.000001317 0.000001134 -0.000000155 4 8 0.000001554 0.000000660 0.000000115 5 1 0.000001721 0.000000645 0.000000174 6 7 0.000000539 0.000001865 0.000000158 7 7 0.000001158 0.000001456 0.000000159 8 7 0.000000591 0.000001850 0.000000211 9 7 -0.000000063 0.000000027 -0.000000030 10 7 -0.000001755 -0.000001493 -0.000000208 11 6 0.000001143 0.000001428 0.000000213 12 6 0.000000041 0.000002109 0.000000096 13 6 0.000000420 0.000001937 0.000000166 14 6 0.000000382 0.000000756 0.000000052 15 6 -0.000000072 0.000000086 0.000000012 16 6 0.000000082 -0.000000857 -0.000000092 17 6 -0.000000494 -0.000001746 -0.000000169 18 6 -0.000001458 -0.000001190 -0.000000131 19 6 -0.000001967 -0.000000579 -0.000000136 20 6 -0.000001195 0.000000267 -0.000000041 21 6 0.000000139 0.000000709 0.000000050 22 6 0.000000462 0.000000178 0.000000069 23 6 0.000001482 -0.000000710 0.000000030 24 6 0.000000487 -0.000000487 0.000000026 25 6 0.000000045 -0.000000698 -0.000000055 26 6 0.000000584 -0.000001039 -0.000000033 27 6 0.000000119 -0.000001201 -0.000000060 28 6 -0.000000899 -0.000001091 -0.000000111 29 6 -0.000001448 -0.000000782 -0.000000119 30 6 -0.000000966 -0.000000565 -0.000000097 31 6 -0.000001320 -0.000001374 -0.000000270 32 1 0.000001699 0.000001137 0.000000201 33 1 -0.000000633 0.000002500 0.000000141 34 1 0.000000908 -0.000001059 -0.000000031 35 1 -0.000001950 -0.000002044 -0.000000220 36 1 -0.000000499 0.000001121 0.000000077 37 1 0.000001973 -0.000001081 0.000000063 38 1 0.000001340 -0.000001117 0.000000021 39 1 0.000000537 -0.000001502 -0.000000076 40 1 -0.000002202 -0.000000684 -0.000000209 41 1 -0.000001379 -0.000000302 -0.000000123 42 1 -0.000000289 0.000002187 0.000000133 43 1 0.000000980 0.000002381 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002500 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000070 Search for a local minimum. Step number 49 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 49 DE= -2.82D-11 DEPred=-2.70D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00142 0.00238 0.00334 0.00911 0.01104 Eigenvalues --- 0.01226 0.01484 0.01514 0.01570 0.01800 Eigenvalues --- 0.01871 0.01908 0.01944 0.02041 0.02084 Eigenvalues --- 0.02098 0.02119 0.02152 0.02159 0.02191 Eigenvalues --- 0.02198 0.02212 0.02222 0.02239 0.02353 Eigenvalues --- 0.02454 0.02487 0.02525 0.02573 0.02622 Eigenvalues --- 0.02846 0.03331 0.04515 0.05089 0.05413 Eigenvalues --- 0.05594 0.05796 0.06480 0.06573 0.07147 Eigenvalues --- 0.07553 0.08249 0.09139 0.10059 0.12157 Eigenvalues --- 0.13089 0.15101 0.15841 0.15908 0.15947 Eigenvalues --- 0.15992 0.16001 0.16008 0.16014 0.16123 Eigenvalues --- 0.16646 0.17649 0.18152 0.20419 0.20778 Eigenvalues --- 0.22011 0.22380 0.22834 0.22959 0.23792 Eigenvalues --- 0.23934 0.24221 0.24397 0.24538 0.24914 Eigenvalues --- 0.24997 0.25109 0.25394 0.25977 0.28149 Eigenvalues --- 0.29149 0.29840 0.30576 0.30906 0.32338 Eigenvalues --- 0.33170 0.33388 0.34316 0.34761 0.35001 Eigenvalues --- 0.35077 0.35132 0.35263 0.35359 0.35408 Eigenvalues --- 0.35435 0.35486 0.35631 0.35660 0.35788 Eigenvalues --- 0.35987 0.36095 0.36448 0.40340 0.40886 Eigenvalues --- 0.42075 0.42548 0.44416 0.45813 0.46502 Eigenvalues --- 0.46653 0.47880 0.48399 0.48897 0.50161 Eigenvalues --- 0.50545 0.51183 0.51730 0.52407 0.53324 Eigenvalues --- 0.55563 0.56588 0.57262 0.58014 0.60695 Eigenvalues --- 0.64420 0.67536 1.28374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.12260842D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47901 0.52099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 -0.00000 0.00000 -0.00000 3.29274 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 0.00000 0.00000 2.49975 R9 2.55991 0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 -0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 -0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 0.00000 -0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 -0.00000 -0.00000 2.55418 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 -0.00000 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1.79411 -0.00000 0.00000 -0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 -0.00000 0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 0.00000 -0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 -0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 0.00000 2.15871 A11 2.12386 -0.00000 -0.00000 0.00000 0.00000 2.12386 A12 1.92645 0.00000 -0.00000 0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 -0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 -0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 -0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 -0.00000 0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 0.00000 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0.00000 2.11846 A59 2.08780 0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 -0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 -0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 -0.00000 -0.00000 0.00000 0.00000 2.09253 A69 2.09395 0.00000 0.00000 -0.00000 0.00000 2.09395 A70 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 -0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 -0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 -0.00000 0.00000 0.00000 2.07958 A75 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 A77 3.14155 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0.00000 -0.90097 D37 2.89166 0.00000 -0.00000 -0.00000 -0.00000 2.89166 D38 1.58609 -0.00000 -0.00000 -0.00000 -0.00000 1.58609 D39 -0.03362 0.00000 0.00000 -0.00000 0.00000 -0.03362 D40 -2.58405 0.00000 0.00000 -0.00000 -0.00000 -2.58405 D41 2.44632 0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10411 0.00000 0.00000 -0.00000 0.00000 -0.10411 D43 0.07995 0.00000 -0.00000 0.00000 -0.00000 0.07995 D44 2.67474 0.00000 -0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 0.00000 -0.00000 0.00000 0.00000 -2.39598 D46 0.19881 0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88747 -0.00000 -0.00001 -0.00001 -0.00001 -2.88748 D48 0.27081 -0.00000 -0.00000 -0.00001 -0.00001 0.27080 D49 -0.26607 -0.00000 -0.00000 -0.00001 -0.00001 -0.26608 D50 2.89221 -0.00000 -0.00000 -0.00000 -0.00001 2.89220 D51 2.29321 -0.00000 -0.00001 -0.00001 -0.00002 2.29319 D52 -0.83170 -0.00000 -0.00000 -0.00001 -0.00001 -0.83171 D53 0.04286 0.00000 0.00001 0.00001 0.00002 0.04288 D54 3.07868 0.00000 0.00001 0.00001 0.00001 3.07870 D55 -2.52966 0.00000 0.00001 0.00001 0.00001 -2.52964 D56 0.50616 0.00000 0.00000 0.00001 0.00001 0.50617 D57 1.20080 0.00000 0.00001 0.00001 0.00002 1.20082 D58 -2.04656 0.00000 0.00001 0.00001 0.00002 -2.04655 D59 -0.22920 0.00000 0.00000 0.00000 0.00000 -0.22919 D60 -2.56899 0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 -0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 -0.00000 -0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20536 D65 -0.02779 -0.00000 -0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 0.00000 0.00001 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 -0.00000 -0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 -0.00000 -0.00000 -0.00000 2.69896 D73 2.78066 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0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13435 -0.00000 -0.00000 0.00000 0.00000 3.13435 D94 -0.00617 -0.00000 -0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 -0.00000 -0.00000 0.00000 0.00000 -0.00685 D96 3.13581 0.00000 -0.00000 0.00000 0.00000 3.13581 D97 -0.00478 0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 -0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 -0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 -0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 -0.00000 0.00000 0.00000 3.13404 D104 -0.00422 -0.00000 -0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 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 0.000024 0.000004 NO Predicted change in Energy=-7.547124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708026 5.250775 7.303177 2 9 0 -1.091596 8.017435 3.885119 3 9 0 3.926305 9.708386 4.030376 4 8 0 3.114442 5.636643 4.849347 5 1 0 3.289061 5.419102 3.912015 6 7 0 5.231381 7.470075 0.931311 7 7 0 4.367664 6.040625 2.442244 8 7 0 4.965576 7.083329 3.067010 9 7 0 2.060505 7.508362 8.471417 10 7 0 -0.517348 9.401907 15.385932 11 6 0 4.551039 6.321896 1.164623 12 6 0 5.469516 7.922552 2.151305 13 6 0 4.957399 7.164376 4.517672 14 6 0 3.556727 6.923842 5.050518 15 6 0 2.444201 8.031708 4.946866 16 6 0 1.085416 7.559527 4.605699 17 6 0 0.142477 8.435579 4.209631 18 6 0 0.383050 9.854996 4.363885 19 6 0 1.672010 10.260669 4.334252 20 6 0 2.684661 9.396683 4.460449 21 6 0 3.107262 7.546343 6.302339 22 6 0 2.326229 6.878743 7.363691 23 6 0 1.051653 5.472475 8.871395 24 6 0 1.337718 6.723965 9.342312 25 6 0 0.940409 7.282707 10.649328 26 6 0 0.404763 6.470879 11.657042 27 6 0 0.025983 7.010877 12.875451 28 6 0 0.185269 8.382409 13.105134 29 6 0 0.725887 9.203146 12.109355 30 6 0 1.099070 8.652050 10.893565 31 6 0 -0.203282 8.946349 14.366557 32 1 0 4.181120 5.675185 0.382444 33 1 0 5.988410 8.832230 2.413385 34 1 0 0.853049 6.506311 4.692618 35 1 0 -0.451602 10.488744 4.658447 36 1 0 3.749289 8.320853 6.709080 37 1 0 0.490800 4.681470 9.347147 38 1 0 0.289817 5.404131 11.500334 39 1 0 -0.386504 6.375175 13.650479 40 1 0 0.849860 10.264917 12.289508 41 1 0 1.518187 9.281369 10.117749 42 1 0 5.348585 8.135728 4.806499 43 1 0 5.602515 6.381476 4.924293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213005 0.000000 3 F 5.958380 5.297145 0.000000 4 O 2.854502 4.928353 4.231894 0.000000 5 H 3.745395 5.093351 4.337978 0.977960 0.000000 6 N 7.611833 7.000330 4.039488 4.816005 4.106543 7 N 5.596981 5.982741 4.021123 2.743703 1.926110 8 N 5.649336 6.183137 2.983133 2.948953 2.508862 9 N 2.566267 5.588294 5.295675 4.211118 5.163575 10 N 9.354952 11.598070 12.197895 11.763790 12.728011 11 C 6.849224 6.489629 4.480083 4.013797 3.155279 12 C 6.915850 6.786996 3.016888 4.248668 3.757891 13 C 4.688212 6.141512 2.787938 2.416706 2.489207 14 C 3.360255 4.915385 2.988472 1.375852 1.905801 15 C 3.718567 3.691797 2.418230 2.488990 2.934351 16 C 3.604770 2.338439 3.608219 2.806028 3.149392 17 C 4.707860 1.342792 3.996189 4.132294 4.369062 18 C 5.620841 2.404252 3.561935 5.048830 5.322241 19 C 5.823646 3.587664 2.340770 4.871094 5.121905 20 C 5.120885 4.061212 1.350482 3.804452 4.060447 21 C 2.868653 4.867781 3.241463 2.399624 3.204974 22 C 1.742446 5.007855 4.655977 2.913078 3.869324 23 C 1.714434 5.994438 7.045710 4.523154 5.440983 24 C 2.542732 6.111922 6.619986 4.952348 5.915956 25 C 3.989325 7.100944 7.655719 6.409035 7.374319 26 C 4.705666 8.064349 9.002708 7.374485 8.331318 27 C 6.080910 9.115274 10.036156 8.708930 9.670813 28 C 6.766730 9.315163 9.904787 9.180267 10.145351 29 C 6.299618 8.505717 8.704473 8.434030 9.385374 30 C 4.983010 7.370215 7.497497 7.048899 7.999378 31 C 8.197665 10.559949 11.156649 10.608428 11.573045 32 H 7.361580 6.749549 5.444176 4.592658 3.649550 33 H 7.420146 7.277114 2.763076 4.940180 4.602371 34 H 3.020327 2.591756 4.487399 2.427918 2.779482 35 H 6.252592 2.667394 4.491047 6.024616 6.344367 36 H 3.734312 5.612574 3.021927 3.326654 4.056543 37 H 2.446132 6.592905 8.083355 5.293965 6.157518 38 H 4.432941 8.168792 9.356866 7.229675 8.159551 39 H 6.777875 9.927560 11.056989 9.500631 10.452825 40 H 7.123312 8.913708 8.831054 9.050153 9.980683 41 H 4.919710 6.874167 6.560297 6.602131 7.520921 42 H 5.273521 6.506832 2.257986 3.352411 3.524457 43 H 4.701554 6.969029 3.831070 2.598249 2.702395 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179800 6.620284 6.150424 0.000000 10 N 15.675328 14.237296 13.681889 7.618487 0.000000 11 C 1.354849 1.321006 2.090621 7.810231 15.408460 12 C 1.322811 2.200085 1.340435 7.192825 14.600904 13 C 3.609778 2.432695 1.452947 4.913495 12.373297 14 C 4.480034 2.870677 2.438154 3.779272 11.382428 15 C 4.920212 3.733263 3.284907 3.583794 10.937199 16 C 5.540591 4.214351 4.201186 3.987129 11.053354 17 C 6.129969 5.168333 5.137747 4.764597 11.237386 18 C 6.401307 5.841171 5.510315 5.019200 11.068041 19 C 5.660083 5.353038 4.748575 4.984202 11.299133 20 C 4.759455 4.262484 3.534947 4.476962 11.385036 21 C 5.776300 4.330836 3.759664 2.408743 9.954525 22 C 7.082732 5.393565 5.046730 1.301571 8.877423 23 C 9.192685 7.256218 7.183629 2.307075 7.767972 24 C 9.298506 7.566932 7.257403 1.377009 6.865711 25 C 10.624849 8.980260 8.586808 2.459437 5.389942 26 C 11.804065 10.040030 9.744986 3.737118 4.831753 27 C 13.037236 11.342107 10.982274 4.876708 3.509237 28 C 13.209752 11.690748 11.193876 5.074623 2.595205 29 C 12.175865 10.803570 10.209437 4.229431 3.510141 30 C 10.849864 9.430168 8.869369 2.845905 4.832852 31 C 14.567799 13.096794 12.564541 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560902 16.157621 33 H 2.150605 3.228113 2.128866 7.340356 14.523649 34 H 5.852013 4.199233 4.459644 4.091623 11.162860 35 H 7.436410 6.922618 6.593583 5.452715 10.782601 36 H 6.025200 4.877265 4.034290 2.572541 9.729369 37 H 10.053642 8.034616 8.076674 3.349954 7.730835 38 H 11.848689 9.954042 9.787920 4.091144 5.633081 39 H 13.947641 12.179432 11.880912 5.839062 3.491421 40 H 12.490697 11.277774 10.588489 4.862312 3.493120 41 H 10.072698 8.805414 8.150386 2.479531 5.649042 42 H 3.933690 3.307774 2.068831 4.963536 12.162926 43 H 4.155321 2.793135 2.085136 5.137878 12.490861 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614087 1.517783 0.000000 15 C 4.654845 4.120632 2.693072 1.573476 0.000000 16 C 5.038182 5.037477 3.893089 2.590239 1.478393 17 C 5.759787 5.733869 4.989420 3.827472 2.450420 18 C 6.331683 5.873840 5.309214 4.374398 2.812933 19 C 5.818014 4.965189 4.518236 3.898668 2.437179 20 C 4.878540 3.906486 3.186189 2.687680 1.468870 21 C 5.475390 4.790915 2.598836 1.468531 1.585098 22 C 6.609713 6.175659 3.886447 2.620482 2.680353 23 C 8.506559 8.407140 6.088701 4.793845 4.887820 24 C 8.795549 8.379674 6.047578 4.835642 4.717461 25 C 10.194088 9.650835 7.331263 6.190362 5.944785 26 C 11.282936 10.868216 8.495766 7.333908 7.184842 27 C 12.573556 12.061116 9.705406 8.585062 8.351786 28 C 12.879497 12.170501 9.899562 8.852738 8.472491 29 C 11.946571 11.104266 8.927258 7.939525 7.458292 30 C 10.582911 9.801024 7.599466 6.570234 6.128411 31 C 14.275236 13.507079 11.260932 10.247769 9.827324 32 H 1.080222 3.136797 4.463228 4.872364 5.422549 33 H 3.150749 1.079561 2.876238 4.063189 4.429535 34 H 5.114282 5.456719 4.160450 2.759039 2.218838 35 H 7.388899 6.923203 6.350474 5.378564 3.808659 36 H 5.948078 4.887857 2.756672 2.177050 2.211845 37 H 9.280638 9.331258 7.031299 5.734907 5.865351 38 H 11.217274 10.980714 8.581513 7.387986 7.381970 39 H 13.426793 12.996860 10.610764 9.476784 9.301069 40 H 12.369689 11.384685 9.321302 8.419791 7.838593 41 H 9.905309 8.995756 6.904398 5.948984 5.399740 42 H 4.146001 2.666482 1.086265 2.176917 2.909634 43 H 3.904391 3.175227 1.092908 2.120222 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384524 1.351616 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736323 4.063104 3.647037 2.644788 22 C 3.099936 4.140121 4.651114 4.587258 3.859703 23 C 4.749009 5.598091 6.322275 6.625505 6.125566 24 C 4.816360 5.540995 5.958144 6.140089 5.726277 25 C 6.051704 6.590562 6.814259 7.020235 6.768569 26 C 7.167279 7.706670 8.040079 8.342163 8.096247 27 C 8.355370 8.782925 8.981273 9.285615 9.141821 28 C 8.586489 8.895764 8.866626 9.092119 9.055732 29 C 7.689968 7.958339 7.780409 7.903527 7.898102 30 C 6.382088 6.755508 6.678060 6.777942 6.667349 31 C 9.942754 10.175636 10.060958 10.290350 10.328309 32 H 5.565071 6.211101 6.909995 6.552792 5.720058 33 H 5.519544 6.128521 6.022505 4.935735 3.927320 34 H 1.082042 2.111934 3.397449 3.859317 3.429716 35 H 3.308401 2.183999 1.088598 2.160289 3.326852 36 H 3.478512 4.389703 4.380080 3.703753 2.710569 37 H 5.578361 6.372498 7.184002 7.592881 7.136250 38 H 7.267373 7.897198 8.411171 8.766365 8.440126 39 H 9.239983 9.677536 9.946970 10.301779 10.149789 40 H 8.149573 8.314522 7.949934 7.997628 8.087922 41 H 5.790918 6.124851 5.892753 5.867839 5.777456 42 H 4.306616 5.248783 5.273360 4.272657 2.967532 43 H 4.679048 5.877252 6.294618 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864264 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721360 3.029044 2.508473 1.400524 27 C 7.279203 5.973951 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209883 4.270528 2.794738 29 C 6.491331 5.521347 4.950598 3.765263 2.421938 30 C 5.131741 4.136489 3.768437 2.486132 1.399974 31 C 8.829004 7.727454 6.621138 5.705849 4.230073 32 H 6.300760 7.323045 9.049693 9.458546 10.885552 33 H 5.007843 6.460125 8.795761 8.607191 9.783358 34 H 2.958774 3.073043 4.309343 4.679950 6.007730 35 H 4.901593 5.297810 6.720986 6.270073 6.935923 36 H 1.085128 2.129154 4.479520 3.911474 4.949051 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288578 4.840792 2.737953 2.738087 2.162528 39 H 8.220292 6.865581 5.071767 4.653483 3.404588 40 H 6.952172 6.157070 5.889968 4.632744 3.404698 41 H 4.482502 3.743044 4.034690 2.678468 2.147337 42 H 2.758341 4.153779 6.486903 6.217211 7.368739 43 H 3.079320 4.114849 6.092309 6.150176 7.437975 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916819 13.233460 13.607451 12.724213 11.350966 33 H 11.054334 12.178780 12.173425 11.038278 9.790381 34 H 6.978927 8.239987 8.645004 7.892850 6.566313 35 H 8.115229 8.935480 8.728618 7.652142 6.682419 36 H 6.252246 7.321419 7.322262 6.251590 4.964198 37 H 2.923183 4.253366 5.283253 5.303829 4.304289 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610635 9.731565 9.776912 8.708641 7.441595 43 H 8.506146 9.732151 10.013812 9.130632 7.814648 31 32 33 34 35 31 C 0.000000 32 H 15.015955 0.000000 33 H 13.462109 4.166288 0.000000 34 H 10.032682 5.508577 6.080850 0.000000 35 H 9.833008 7.932002 7.018411 4.190830 0.000000 36 H 8.640081 6.871126 4.871157 3.968235 5.152895 37 H 6.623097 9.745349 9.773923 5.012575 7.523062 38 H 4.583196 11.782325 11.260483 6.919323 8.556542 39 H 2.675308 14.049696 13.151005 9.044168 9.888495 40 H 2.676166 13.188674 11.224754 8.475841 7.744482 41 H 4.596527 10.717833 8.918624 6.129878 5.928052 42 H 11.084901 5.195143 2.573225 4.783076 6.261052 43 H 11.377266 4.811196 3.529840 4.756751 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590245 2.280098 0.000000 39 H 8.311045 4.707119 2.454274 0.000000 40 H 6.582344 6.321495 4.956177 4.302434 0.000000 41 H 4.185622 4.775816 4.295743 4.955199 2.475998 42 H 2.492355 7.493160 8.823842 10.686757 8.987068 43 H 3.221970 6.970027 8.510245 10.583700 9.587243 41 42 43 41 H 0.000000 42 H 6.647843 0.000000 43 H 7.215476 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252933 0.0642912 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3141726551 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2800416832 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000010 -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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1871 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3310 1208. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001665 -0.000000395 0.000000104 2 9 -0.000000112 -0.000002490 -0.000000169 3 9 -0.000001385 0.000001144 -0.000000025 4 8 0.000001570 0.000000664 0.000000049 5 1 0.000001730 0.000000655 0.000000242 6 7 0.000000415 0.000002001 0.000000078 7 7 0.000001433 0.000001345 0.000000170 8 7 0.000000556 0.000001856 0.000000202 9 7 -0.000000080 0.000000024 -0.000000054 10 7 -0.000001741 -0.000001488 -0.000000184 11 6 0.000001128 0.000001383 0.000000306 12 6 -0.000000037 0.000002083 0.000000140 13 6 0.000000443 0.000001975 0.000000088 14 6 0.000000326 0.000000507 0.000000133 15 6 -0.000000142 0.000000454 -0.000000065 16 6 0.000000127 -0.000000862 -0.000000003 17 6 -0.000000562 -0.000001680 -0.000000166 18 6 -0.000001504 -0.000001417 -0.000000209 19 6 -0.000001664 -0.000000403 -0.000000206 20 6 -0.000001316 0.000000137 -0.000000029 21 6 0.000000298 0.000000655 0.000000041 22 6 0.000000393 0.000000167 0.000000079 23 6 0.000001530 -0.000000686 0.000000006 24 6 0.000000447 -0.000000469 0.000000017 25 6 0.000000046 -0.000000661 -0.000000053 26 6 0.000000570 -0.000001020 -0.000000093 27 6 0.000000120 -0.000001179 0.000000003 28 6 -0.000000877 -0.000001155 -0.000000160 29 6 -0.000001456 -0.000000740 -0.000000120 30 6 -0.000000943 -0.000000645 -0.000000103 31 6 -0.000001344 -0.000001360 -0.000000232 32 1 0.000001706 0.000001130 0.000000193 33 1 -0.000000678 0.000002545 0.000000157 34 1 0.000000891 -0.000001070 -0.000000008 35 1 -0.000001994 -0.000001996 -0.000000281 36 1 -0.000000512 0.000001112 0.000000076 37 1 0.000001993 -0.000001081 0.000000057 38 1 0.000001355 -0.000001116 0.000000034 39 1 0.000000556 -0.000001493 -0.000000070 40 1 -0.000002215 -0.000000694 -0.000000205 41 1 -0.000001399 -0.000000301 -0.000000131 42 1 -0.000000307 0.000002197 0.000000146 43 1 0.000000973 0.000002368 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002545 RMS 0.000001007 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 0.000000040 Search for a local minimum. Step number 50 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 50 DE= 3.05D-11 DEPred=-7.55D-12 R=-4.04D+00 Trust test=-4.04D+00 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00156 0.00231 0.00267 0.00950 0.01109 Eigenvalues --- 0.01239 0.01495 0.01535 0.01574 0.01799 Eigenvalues --- 0.01870 0.01902 0.01950 0.02045 0.02085 Eigenvalues --- 0.02098 0.02129 0.02152 0.02160 0.02192 Eigenvalues --- 0.02198 0.02212 0.02222 0.02240 0.02359 Eigenvalues --- 0.02454 0.02485 0.02522 0.02546 0.02629 Eigenvalues --- 0.02846 0.03318 0.04566 0.05145 0.05369 Eigenvalues --- 0.05616 0.05838 0.06543 0.06698 0.07149 Eigenvalues --- 0.07637 0.08250 0.09124 0.10138 0.12182 Eigenvalues --- 0.12951 0.15052 0.15819 0.15902 0.15950 Eigenvalues --- 0.15992 0.16001 0.16008 0.16013 0.16120 Eigenvalues --- 0.16745 0.17716 0.18144 0.20443 0.20830 Eigenvalues --- 0.22001 0.22427 0.22793 0.22955 0.23792 Eigenvalues --- 0.23923 0.24223 0.24378 0.24511 0.24932 Eigenvalues --- 0.24993 0.25125 0.25382 0.25980 0.28084 Eigenvalues --- 0.29087 0.29811 0.30413 0.30958 0.32370 Eigenvalues --- 0.32903 0.33335 0.34332 0.34765 0.34995 Eigenvalues --- 0.35087 0.35140 0.35264 0.35360 0.35404 Eigenvalues --- 0.35434 0.35475 0.35597 0.35631 0.35776 Eigenvalues --- 0.35982 0.36096 0.36411 0.40213 0.40966 Eigenvalues --- 0.42090 0.42545 0.43990 0.45810 0.46482 Eigenvalues --- 0.46650 0.47876 0.48366 0.48860 0.50188 Eigenvalues --- 0.50451 0.51099 0.51664 0.52431 0.53261 Eigenvalues --- 0.55396 0.56610 0.57002 0.57980 0.60768 Eigenvalues --- 0.64419 0.67205 1.28366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.74169341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80240 0.19760 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 -0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 -0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 -0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 -0.00000 -0.00000 -0.00000 2.73613 R29 2.55418 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 -0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 -0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 -0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 -0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 -0.00000 -0.00000 0.00000 0.00000 2.64389 R44 2.71239 -0.00000 -0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 -0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 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-0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 -0.00000 -0.00000 -0.00000 -0.00000 3.13434 D94 -0.00617 0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 -0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 -0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 -0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 -0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 -0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.181476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708080 5.250751 7.303195 2 9 0 -1.091592 8.017485 3.885182 3 9 0 3.926332 9.708378 4.030387 4 8 0 3.114432 5.636639 4.849336 5 1 0 3.289042 5.419102 3.912002 6 7 0 5.231349 7.470074 0.931293 7 7 0 4.367637 6.040621 2.442226 8 7 0 4.965563 7.083317 3.066992 9 7 0 2.060516 7.508355 8.471416 10 7 0 -0.517422 9.401924 15.385893 11 6 0 4.551000 6.321899 1.164604 12 6 0 5.469501 7.922541 2.151287 13 6 0 4.957402 7.164354 4.517654 14 6 0 3.556733 6.923831 5.050514 15 6 0 2.444219 8.031712 4.946883 16 6 0 1.085424 7.559549 4.605733 17 6 0 0.142491 8.435613 4.209679 18 6 0 0.383082 9.855027 4.363933 19 6 0 1.672047 10.260686 4.334286 20 6 0 2.684689 9.396686 4.460471 21 6 0 3.107290 7.546328 6.302345 22 6 0 2.326256 6.878729 7.363697 23 6 0 1.051697 5.472455 8.871408 24 6 0 1.337738 6.723955 9.342314 25 6 0 0.940411 7.282703 10.649322 26 6 0 0.404805 6.470869 11.657053 27 6 0 0.026005 7.010874 12.875453 28 6 0 0.185232 8.382417 13.105110 29 6 0 0.725810 9.203159 12.109315 30 6 0 1.099014 8.652057 10.893533 31 6 0 -0.203340 8.946362 14.366524 32 1 0 4.181068 5.675196 0.382425 33 1 0 5.988404 8.832214 2.413368 34 1 0 0.853046 6.506335 4.692654 35 1 0 -0.451559 10.488783 4.658505 36 1 0 3.749331 8.320826 6.709085 37 1 0 0.490853 4.681447 9.347165 38 1 0 0.289906 5.404113 11.500364 39 1 0 -0.386451 6.375167 13.650495 40 1 0 0.849738 10.264939 12.289449 41 1 0 1.518101 9.281380 10.117705 42 1 0 5.348602 8.135700 4.806485 43 1 0 5.602514 6.381444 4.924264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213041 0.000000 3 F 5.958386 5.297147 0.000000 4 O 2.854498 4.928352 4.231894 0.000000 5 H 3.745394 5.093356 4.337977 0.977960 0.000000 6 N 7.611830 7.000336 4.039487 4.816003 4.106540 7 N 5.596978 5.982750 4.021125 2.743703 1.926109 8 N 5.649328 6.183141 2.983132 2.948952 2.508859 9 N 2.566267 5.588250 5.295669 4.211119 5.163575 10 N 9.354951 11.597961 12.197885 11.763790 12.728009 11 C 6.849222 6.489638 4.480084 4.013796 3.155277 12 C 6.915845 6.786998 3.016886 4.248667 3.757888 13 C 4.688199 6.141513 2.787937 2.416706 2.489206 14 C 3.360251 4.915384 2.988473 1.375851 1.905801 15 C 3.718582 3.691797 2.418230 2.488992 2.934355 16 C 3.604796 2.338439 3.608220 2.806029 3.149398 17 C 4.707893 1.342792 3.996190 4.132294 4.369066 18 C 5.620875 2.404252 3.561935 5.048830 5.322243 19 C 5.823673 3.587665 2.340769 4.871095 5.121907 20 C 5.120901 4.061213 1.350482 3.804452 4.060448 21 C 2.868652 4.867779 3.241463 2.399625 3.204975 22 C 1.742446 5.007846 4.655977 2.913078 3.869325 23 C 1.714434 5.994440 7.045712 4.523151 5.440981 24 C 2.542732 6.111886 6.619983 4.952347 5.915954 25 C 3.989325 7.100883 7.655713 6.409035 7.374318 26 C 4.705666 8.064316 9.002703 7.374485 8.331318 27 C 6.080910 9.115222 10.036149 8.708930 9.670812 28 C 6.766729 9.315070 9.904777 9.180268 10.145350 29 C 6.299617 8.505595 8.704463 8.434031 9.385371 30 C 4.983009 7.370103 7.497488 7.048899 7.999376 31 C 8.197664 10.559846 11.156640 10.608428 11.573044 32 H 7.361581 6.749561 5.444178 4.592656 3.649549 33 H 7.420139 7.277112 2.763070 4.940178 4.602368 34 H 3.020348 2.591756 4.487401 2.427919 2.779492 35 H 6.252633 2.667393 4.491046 6.024617 6.344370 36 H 3.734306 5.612573 3.021929 3.326654 4.056544 37 H 2.446132 6.592916 8.083359 5.293961 6.157516 38 H 4.432941 8.168798 9.356862 7.229674 8.159552 39 H 6.777875 9.927526 11.056983 9.500632 10.452826 40 H 7.123311 8.913558 8.831042 9.050154 9.980679 41 H 4.919709 6.874029 6.560286 6.602131 7.520916 42 H 5.273508 6.506832 2.257985 3.352411 3.524456 43 H 4.701531 6.969029 3.831069 2.598250 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179798 6.620286 6.150427 0.000000 10 N 15.675327 14.237299 13.681900 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408455 12 C 1.322811 2.200085 1.340435 7.192827 14.600911 13 C 3.609778 2.432695 1.452947 4.913503 12.373319 14 C 4.480034 2.870678 2.438155 3.779273 11.382431 15 C 4.920214 3.733268 3.284909 3.583777 10.937171 16 C 5.540596 4.214359 4.201190 3.987096 11.053294 17 C 6.129972 5.168340 5.137749 4.764560 11.237304 18 C 6.401305 5.841175 5.510314 5.019170 11.067963 19 C 5.660080 5.353041 4.748574 4.984183 11.299082 20 C 4.759455 4.262488 3.534947 4.476949 11.385007 21 C 5.776300 4.330837 3.759663 2.408744 9.954528 22 C 7.082731 5.393565 5.046729 1.301571 8.877423 23 C 9.192682 7.256215 7.183625 2.307076 7.767971 24 C 9.298504 7.566931 7.257404 1.377009 6.865711 25 C 10.624846 8.980261 8.586812 2.459437 5.389942 26 C 11.804061 10.040029 9.744986 3.737116 4.831753 27 C 13.037233 11.342107 10.982276 4.876707 3.509237 28 C 13.209750 11.690750 11.193884 5.074623 2.595205 29 C 12.175863 10.803572 10.209449 4.229434 3.510142 30 C 10.849863 9.430170 8.869380 2.845909 4.832852 31 C 14.567797 13.096796 12.564551 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560899 16.157610 33 H 2.150605 3.228113 2.128866 7.340358 14.523662 34 H 5.852023 4.199246 4.459651 4.091585 11.162794 35 H 7.436408 6.922622 6.593583 5.452684 10.782507 36 H 6.025200 4.877266 4.034289 2.572551 9.729386 37 H 10.053639 8.034613 8.076669 3.349953 7.730831 38 H 11.848685 9.954040 9.787914 4.091139 5.633081 39 H 13.947638 12.179432 11.880912 5.839060 3.491420 40 H 12.490696 11.277778 10.588505 4.862316 3.493120 41 H 10.072697 8.805417 8.150401 2.479537 5.649043 42 H 3.933690 3.307774 2.068831 4.963546 12.162953 43 H 4.155322 2.793134 2.085135 5.137894 12.490900 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614087 1.517783 0.000000 15 C 4.654850 4.120632 2.693073 1.573477 0.000000 16 C 5.038190 5.037479 3.893090 2.590239 1.478392 17 C 5.759794 5.733869 4.989421 3.827472 2.450420 18 C 6.331685 5.873837 5.309214 4.374399 2.812932 19 C 5.818015 4.965185 4.518236 3.898670 2.437180 20 C 4.878542 3.906483 3.186189 2.687681 1.468869 21 C 5.475390 4.790914 2.598834 1.468531 1.585098 22 C 6.609712 6.175658 3.886447 2.620482 2.680350 23 C 8.506556 8.407136 6.088697 4.793843 4.887822 24 C 8.795546 8.379674 6.047583 4.835642 4.717450 25 C 10.194085 9.650837 7.331274 6.190362 5.944768 26 C 11.282934 10.868214 8.495768 7.333906 7.184832 27 C 12.573553 12.061116 9.705413 8.585062 8.351771 28 C 12.879493 12.170507 9.899580 8.852740 8.472466 29 C 11.946566 11.104274 8.927285 7.939530 7.458260 30 C 10.582906 9.801032 7.599491 6.570238 6.128381 31 C 14.275232 13.507085 11.260953 10.247772 9.827298 32 H 1.080222 3.136797 4.463228 4.872365 5.422555 33 H 3.150749 1.079561 2.876238 4.063187 4.429532 34 H 5.114295 5.456725 4.160451 2.759038 2.218837 35 H 7.388901 6.923199 6.350475 5.378565 3.808659 36 H 5.948079 4.887856 2.756670 2.177050 2.211845 37 H 9.280635 9.331254 7.031292 5.734903 5.865356 38 H 11.217272 10.980707 8.581504 7.387981 7.381968 39 H 13.426791 12.996858 10.610766 9.476782 9.301058 40 H 12.369683 11.384698 9.321337 8.419798 7.838554 41 H 9.905303 8.995767 6.904431 5.948990 5.399700 42 H 4.146002 2.666482 1.086265 2.176918 2.909633 43 H 3.904390 3.175228 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337109 0.000000 21 C 2.639433 3.736323 4.063107 3.647042 2.644790 22 C 3.099927 4.140115 4.651114 4.587260 3.859703 23 C 4.749009 5.598096 6.322287 6.625516 6.125571 24 C 4.816335 5.540968 5.958125 6.140079 5.726270 25 C 6.051665 6.590515 6.814220 7.020211 6.768554 26 C 7.167257 7.706646 8.040062 8.342154 8.096238 27 C 8.355339 8.782886 8.981241 9.285595 9.141807 28 C 8.586435 8.895693 8.866561 9.092078 9.055707 29 C 7.689898 7.958244 7.780318 7.903468 7.898068 30 C 6.382021 6.755420 6.677977 6.777889 6.667319 31 C 9.942697 10.175558 10.060885 10.290303 10.328282 32 H 5.565081 6.211110 6.909999 6.552794 5.720061 33 H 5.519543 6.128518 6.022498 4.935727 3.927314 34 H 1.082042 2.111934 3.397449 3.859318 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478510 4.389704 4.380084 3.703760 2.710573 37 H 5.578366 6.372510 7.184020 7.592897 7.136258 38 H 7.267372 7.897203 8.411181 8.766373 8.440126 39 H 9.239962 9.677511 9.946951 10.301768 10.149780 40 H 8.149489 8.314404 7.949817 7.997551 8.087880 41 H 5.790834 6.124737 5.892642 5.867766 5.777415 42 H 4.306615 5.248782 5.273359 4.272656 2.967532 43 H 4.679048 5.877252 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093680 4.721358 3.029045 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450845 6.309428 5.209882 4.270528 2.794738 29 C 6.491336 5.521348 4.950595 3.765263 2.421938 30 C 5.131747 4.136491 3.768434 2.486132 1.399973 31 C 8.829007 7.727454 6.621136 5.705849 4.230073 32 H 6.300761 7.323045 9.049691 9.458543 10.885546 33 H 5.007840 6.460123 8.795757 8.607191 9.783362 34 H 2.958768 3.073028 4.309334 4.679917 6.007685 35 H 4.901597 5.297812 6.721003 6.270055 6.935880 36 H 1.085128 2.129156 4.479519 3.911480 4.949061 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288573 4.840788 2.737957 2.738086 2.162528 39 H 8.220289 6.865579 5.071768 4.653483 3.404588 40 H 6.952179 6.157073 5.889965 4.632744 3.404698 41 H 4.482511 3.743048 4.034687 2.678468 2.147337 42 H 2.758339 4.153779 6.486899 6.217217 7.368752 43 H 3.079319 4.114850 6.092302 6.150186 7.437994 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916815 13.233455 13.607442 12.724201 11.350954 33 H 11.054331 12.178781 12.173433 11.038292 9.790394 34 H 6.978899 8.239949 8.644945 7.892776 6.566242 35 H 8.115212 8.935444 8.728541 7.652033 6.682321 36 H 6.252246 7.321423 7.322277 6.251614 4.964223 37 H 2.923186 4.253366 5.283250 5.303824 4.304283 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610637 9.731573 9.776934 8.708674 7.441625 43 H 8.506152 9.732165 10.013844 9.130677 7.814690 31 32 33 34 35 31 C 0.000000 32 H 15.015945 0.000000 33 H 13.462120 4.166288 0.000000 34 H 10.032619 5.508593 6.080852 0.000000 35 H 9.832920 7.932006 7.018404 4.190829 0.000000 36 H 8.640098 6.871127 4.871155 3.968229 5.152901 37 H 6.623093 9.745348 9.773919 5.012572 7.523087 38 H 4.583197 11.782326 11.260473 6.919317 8.556558 39 H 2.675307 14.049693 13.151003 9.044140 9.888476 40 H 2.676166 13.188659 11.224774 8.475754 7.744339 41 H 4.596527 10.717819 8.918642 6.129793 5.927921 42 H 11.084926 5.195144 2.573225 4.783075 6.261051 43 H 11.377303 4.811195 3.529842 4.756752 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590235 2.280108 0.000000 39 H 8.311044 4.707122 2.454275 0.000000 40 H 6.582376 6.321488 4.956177 4.302434 0.000000 41 H 4.185660 4.775809 4.295743 4.955199 2.475998 42 H 2.492353 7.493155 8.823831 10.686759 8.987112 43 H 3.221967 6.970016 8.510233 10.583706 9.587302 41 42 43 41 H 0.000000 42 H 6.647886 0.000000 43 H 7.215531 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252946 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3150110359 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2808800444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000002 0.000010 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2297 40. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001619 -0.000000339 0.000000097 2 9 -0.000000162 -0.000002498 -0.000000184 3 9 -0.000001318 0.000001119 -0.000000036 4 8 0.000001484 0.000000599 0.000000112 5 1 0.000001716 0.000000655 0.000000183 6 7 0.000000430 0.000001966 0.000000091 7 7 0.000001355 0.000001358 0.000000235 8 7 0.000000594 0.000001833 0.000000083 9 7 -0.000000022 0.000000021 0.000000038 10 7 -0.000001722 -0.000001500 -0.000000213 11 6 0.000001185 0.000001418 0.000000242 12 6 -0.000000063 0.000002129 0.000000201 13 6 0.000000396 0.000001904 0.000000138 14 6 0.000000606 0.000000994 0.000000077 15 6 -0.000000193 -0.000000053 0.000000003 16 6 0.000000132 -0.000000896 -0.000000030 17 6 -0.000000473 -0.000001583 -0.000000168 18 6 -0.000001516 -0.000001326 -0.000000243 19 6 -0.000001907 -0.000000555 -0.000000155 20 6 -0.000001151 0.000000302 0.000000002 21 6 0.000000039 0.000000669 0.000000060 22 6 0.000000490 0.000000159 0.000000060 23 6 0.000001411 -0.000000697 0.000000038 24 6 0.000000533 -0.000000476 0.000000004 25 6 0.000000020 -0.000000702 -0.000000063 26 6 0.000000570 -0.000001045 -0.000000028 27 6 0.000000095 -0.000001254 -0.000000081 28 6 -0.000000877 -0.000001083 -0.000000124 29 6 -0.000001409 -0.000000764 -0.000000121 30 6 -0.000000963 -0.000000566 -0.000000117 31 6 -0.000001352 -0.000001354 -0.000000222 32 1 0.000001714 0.000001125 0.000000196 33 1 -0.000000682 0.000002513 0.000000118 34 1 0.000000903 -0.000001052 -0.000000017 35 1 -0.000001948 -0.000002025 -0.000000269 36 1 -0.000000500 0.000001120 0.000000039 37 1 0.000001980 -0.000001081 0.000000051 38 1 0.000001314 -0.000001104 0.000000014 39 1 0.000000520 -0.000001499 -0.000000081 40 1 -0.000002165 -0.000000686 -0.000000196 41 1 -0.000001356 -0.000000306 -0.000000105 42 1 -0.000000293 0.000002175 0.000000129 43 1 0.000000967 0.000002385 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002513 RMS 0.000001002 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 0.000000036 Search for a local minimum. Step number 51 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 51 DE= -2.50D-11 DEPred=-1.18D-11 R= 2.12D+00 Trust test= 2.12D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00147 0.00202 0.00270 0.00925 0.01113 Eigenvalues --- 0.01236 0.01488 0.01532 0.01579 0.01799 Eigenvalues --- 0.01869 0.01904 0.01956 0.02047 0.02092 Eigenvalues --- 0.02099 0.02132 0.02152 0.02159 0.02191 Eigenvalues --- 0.02197 0.02212 0.02222 0.02242 0.02368 Eigenvalues --- 0.02444 0.02486 0.02528 0.02552 0.02614 Eigenvalues --- 0.02817 0.03324 0.04738 0.05140 0.05369 Eigenvalues --- 0.05645 0.05845 0.06548 0.06695 0.07176 Eigenvalues --- 0.07609 0.08254 0.09154 0.10069 0.12182 Eigenvalues --- 0.12992 0.15189 0.15849 0.15932 0.15977 Eigenvalues --- 0.15997 0.16001 0.16008 0.16017 0.16123 Eigenvalues --- 0.16712 0.17704 0.18197 0.20386 0.20789 Eigenvalues --- 0.22015 0.22605 0.22864 0.22953 0.23802 Eigenvalues --- 0.23935 0.24290 0.24401 0.24567 0.24922 Eigenvalues --- 0.24994 0.25119 0.25397 0.25982 0.28138 Eigenvalues --- 0.29128 0.30052 0.30574 0.30884 0.32377 Eigenvalues --- 0.32957 0.33343 0.34381 0.34787 0.35008 Eigenvalues --- 0.35113 0.35140 0.35262 0.35364 0.35411 Eigenvalues --- 0.35439 0.35493 0.35611 0.35648 0.35781 Eigenvalues --- 0.35983 0.36102 0.36458 0.40290 0.40896 Eigenvalues --- 0.42077 0.42547 0.44284 0.45817 0.46617 Eigenvalues --- 0.46687 0.47882 0.48461 0.49005 0.50237 Eigenvalues --- 0.50753 0.51234 0.51672 0.52447 0.53325 Eigenvalues --- 0.55556 0.56634 0.57104 0.58029 0.60816 Eigenvalues --- 0.64423 0.67201 1.28432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.40900574D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47910 0.52090 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 -0.00000 0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 -0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 -0.00000 0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 -0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 -0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.52677 0.00000 -0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 -0.00000 0.00000 -0.00000 2.79154 R33 2.05059 0.00000 -0.00000 0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 -0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 -0.00000 0.00000 2.64557 R39 2.61820 0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 -0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 -0.00000 0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 -0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 -0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 0.00000 1.55404 A2 1.86592 0.00000 -0.00000 0.00000 0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 -0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 -0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 -0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 -0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 -0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 -0.00000 0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92503 0.00000 -0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 -0.00000 0.00000 0.00000 1.88949 A17 1.90518 -0.00000 0.00000 -0.00000 0.00000 1.90518 A18 1.96135 -0.00000 -0.00000 0.00000 -0.00000 1.96135 A19 1.87610 0.00000 0.00000 -0.00000 0.00000 1.87610 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 -0.00000 0.00000 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0.00000 0.00000 2.11846 A59 2.08780 -0.00000 -0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 -0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 -0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 -0.00000 0.00000 2.08874 A65 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 -0.00000 0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 -0.00000 0.00000 2.09253 A69 2.09395 -0.00000 -0.00000 0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 -0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 -0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 -0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 -0.00000 0.00000 3.13315 D3 -0.00817 -0.00000 -0.00000 -0.00000 -0.00000 -0.00817 D4 3.12271 -0.00000 0.00000 0.00000 0.00000 3.12272 D5 -0.84999 0.00000 -0.00000 0.00000 0.00000 -0.84999 D6 1.68291 0.00000 -0.00000 0.00000 0.00000 1.68291 D7 2.90550 0.00000 -0.00000 0.00000 0.00000 2.90550 D8 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D9 3.13431 0.00000 -0.00000 0.00000 0.00000 3.13431 D10 0.00710 0.00000 0.00000 0.00000 0.00000 0.00711 D11 -3.13171 -0.00000 -0.00000 0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D13 3.11875 0.00000 0.00000 -0.00000 -0.00000 3.11875 D14 0.00553 -0.00000 -0.00000 0.00000 -0.00000 0.00553 D15 -3.13679 -0.00000 -0.00000 -0.00000 -0.00000 -3.13679 D16 -0.00427 -0.00000 -0.00000 -0.00000 -0.00000 -0.00427 D17 3.13467 -0.00000 0.00000 -0.00000 0.00000 3.13467 D18 -3.12069 -0.00000 -0.00000 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-0.00000 3.07869 D55 -2.52965 -0.00000 0.00000 -0.00001 -0.00000 -2.52965 D56 0.50617 -0.00000 0.00000 -0.00000 -0.00000 0.50617 D57 1.20082 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04655 -0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22920 -0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 -0.00000 -0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 -0.00000 -0.00000 0.00000 -0.00000 2.28200 D62 -0.05778 -0.00000 -0.00000 0.00000 -0.00000 -0.05778 D63 3.13067 -0.00000 -0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 0.00000 0.00000 -0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69896 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 -0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 -0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 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 0.000029 0.000004 NO Predicted change in Energy=-1.636045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708047 5.250765 7.303184 2 9 0 -1.091590 8.017454 3.885131 3 9 0 3.926321 9.708385 4.030392 4 8 0 3.114437 5.636642 4.849343 5 1 0 3.289056 5.419101 3.912011 6 7 0 5.231357 7.470077 0.931304 7 7 0 4.367659 6.040618 2.442240 8 7 0 4.965570 7.083324 3.067004 9 7 0 2.060508 7.508359 8.471418 10 7 0 -0.517373 9.401911 15.385920 11 6 0 4.551023 6.321894 1.164618 12 6 0 5.469499 7.922552 2.151298 13 6 0 4.957400 7.164367 4.517666 14 6 0 3.556730 6.923838 5.050518 15 6 0 2.444208 8.031712 4.946874 16 6 0 1.085421 7.559538 4.605711 17 6 0 0.142486 8.435593 4.209641 18 6 0 0.383066 9.855009 4.363891 19 6 0 1.672028 10.260678 4.334258 20 6 0 2.684674 9.396686 4.460460 21 6 0 3.107273 7.546338 6.302343 22 6 0 2.326239 6.878738 7.363694 23 6 0 1.051670 5.472468 8.871400 24 6 0 1.337725 6.723961 9.342313 25 6 0 0.940410 7.282705 10.649327 26 6 0 0.404779 6.470874 11.657047 27 6 0 0.025992 7.010875 12.875453 28 6 0 0.185256 8.382411 13.105126 29 6 0 0.725858 9.203150 12.109342 30 6 0 1.099048 8.652052 10.893554 31 6 0 -0.203302 8.946352 14.366547 32 1 0 4.181102 5.675182 0.382440 33 1 0 5.988390 8.832232 2.413377 34 1 0 0.853048 6.506323 4.692634 35 1 0 -0.451584 10.488761 4.658449 36 1 0 3.749306 8.320842 6.709084 37 1 0 0.490820 4.681461 9.347155 38 1 0 0.289851 5.404123 11.500346 39 1 0 -0.386483 6.375171 13.650486 40 1 0 0.849815 10.264924 12.289488 41 1 0 1.518154 9.281373 10.117734 42 1 0 5.348592 8.135716 4.806495 43 1 0 5.602514 6.381463 4.924283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213024 0.000000 3 F 5.958379 5.297148 0.000000 4 O 2.854500 4.928350 4.231894 0.000000 5 H 3.745395 5.093351 4.337981 0.977960 0.000000 6 N 7.611828 7.000313 4.039491 4.816001 4.106538 7 N 5.596980 5.982743 4.021135 2.743703 1.926109 8 N 5.649332 6.183132 2.983137 2.948951 2.508859 9 N 2.566267 5.588284 5.295666 4.211118 5.163576 10 N 9.354952 11.598042 12.197883 11.763790 12.728011 11 C 6.849221 6.489622 4.480093 4.013795 3.155276 12 C 6.915844 6.786978 3.016885 4.248664 3.757886 13 C 4.688207 6.141509 2.787936 2.416706 2.489205 14 C 3.360253 4.915384 2.988472 1.375851 1.905801 15 C 3.718574 3.691797 2.418230 2.488991 2.934356 16 C 3.604782 2.338439 3.608221 2.806028 3.149397 17 C 4.707878 1.342792 3.996191 4.132292 4.369063 18 C 5.620861 2.404251 3.561935 5.048829 5.322242 19 C 5.823662 3.587666 2.340769 4.871095 5.121908 20 C 5.120892 4.061213 1.350482 3.804452 4.060450 21 C 2.868653 4.867782 3.241458 2.399624 3.204975 22 C 1.742446 5.007856 4.655972 2.913078 3.869325 23 C 1.714434 5.994447 7.045707 4.523152 5.440982 24 C 2.542732 6.111917 6.619979 4.952348 5.915955 25 C 3.989325 7.100931 7.655710 6.409035 7.374319 26 C 4.705666 8.064348 9.002700 7.374485 8.331318 27 C 6.080910 9.115266 10.036146 8.708929 9.670813 28 C 6.766729 9.315140 9.904776 9.180267 10.145351 29 C 6.299618 8.505682 8.704462 8.434030 9.385374 30 C 4.983010 7.370183 7.497487 7.048899 7.999378 31 C 8.197664 10.559923 11.156638 10.608428 11.573045 32 H 7.361578 6.749546 5.444189 4.592655 3.649548 33 H 7.420139 7.277090 2.763062 4.940175 4.602366 34 H 3.020335 2.591755 4.487402 2.427917 2.779489 35 H 6.252618 2.667393 4.491046 6.024617 6.344369 36 H 3.734309 5.612577 3.021920 3.326653 4.056543 37 H 2.446132 6.592918 8.083353 5.293963 6.157517 38 H 4.432941 8.168805 9.356859 7.229675 8.159552 39 H 6.777875 9.927559 11.056980 9.500631 10.452825 40 H 7.123312 8.913663 8.831041 9.050153 9.980682 41 H 4.919710 6.874125 6.560285 6.602130 7.520920 42 H 5.273516 6.506830 2.257981 3.352411 3.524456 43 H 4.701545 6.969026 3.831067 2.598250 2.702391 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179796 6.620287 6.150425 0.000000 10 N 15.675324 14.237299 13.681893 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408458 12 C 1.322811 2.200085 1.340435 7.192822 14.600903 13 C 3.609778 2.432694 1.452947 4.913498 12.373306 14 C 4.480031 2.870680 2.438154 3.779272 11.382429 15 C 4.920207 3.733271 3.284908 3.583787 10.937188 16 C 5.540583 4.214358 4.201185 3.987117 11.053334 17 C 6.129953 5.168336 5.137742 4.764589 11.237366 18 C 6.401288 5.841173 5.510309 5.019199 11.068027 19 C 5.660068 5.353043 4.748572 4.984201 11.299123 20 C 4.759449 4.262492 3.534947 4.476957 11.385026 21 C 5.776297 4.330838 3.759663 2.408743 9.954526 22 C 7.082728 5.393566 5.046729 1.301571 8.877423 23 C 9.192680 7.256217 7.183626 2.307075 7.767972 24 C 9.298501 7.566933 7.257403 1.377009 6.865711 25 C 10.624844 8.980262 8.586809 2.459437 5.389942 26 C 11.804060 10.040031 9.744986 3.737118 4.831753 27 C 13.037231 11.342108 10.982274 4.876707 3.509237 28 C 13.209748 11.690750 11.193879 5.074623 2.595205 29 C 12.175861 10.803573 10.209441 4.229432 3.510141 30 C 10.849860 9.430171 8.869373 2.845907 4.832852 31 C 14.567795 13.096796 12.564544 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560900 16.157617 33 H 2.150605 3.228113 2.128866 7.340351 14.523648 34 H 5.852009 4.199243 4.459645 4.091607 11.162834 35 H 7.436389 6.922620 6.593577 5.452718 10.782588 36 H 6.025198 4.877268 4.034290 2.572545 9.729375 37 H 10.053637 8.034615 8.076671 3.349953 7.730834 38 H 11.848684 9.954041 9.787917 4.091142 5.633081 39 H 13.947636 12.179433 11.880911 5.839061 3.491421 40 H 12.490693 11.277779 10.588495 4.862313 3.493120 41 H 10.072694 8.805418 8.150392 2.479533 5.649042 42 H 3.933690 3.307774 2.068832 4.963540 12.162937 43 H 4.155324 2.793131 2.085135 5.137886 12.490876 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614083 1.517783 0.000000 15 C 4.654848 4.120625 2.693073 1.573478 0.000000 16 C 5.038182 5.037466 3.893088 2.590239 1.478392 17 C 5.759782 5.733852 4.989418 3.827471 2.450419 18 C 6.331676 5.873820 5.309213 4.374399 2.812933 19 C 5.818011 4.965173 4.518235 3.898671 2.437181 20 C 4.878542 3.906476 3.186189 2.687681 1.468869 21 C 5.475390 4.790911 2.598835 1.468531 1.585098 22 C 6.609712 6.175655 3.886448 2.620482 2.680352 23 C 8.506556 8.407134 6.088699 4.793844 4.887821 24 C 8.795546 8.379670 6.047580 4.835642 4.717457 25 C 10.194086 9.650832 7.331268 6.190361 5.944778 26 C 11.282934 10.868212 8.495767 7.333907 7.184838 27 C 12.573554 12.061112 9.705409 8.585062 8.351781 28 C 12.879495 12.170500 9.899569 8.852739 8.472481 29 C 11.946569 11.104265 8.927269 7.939527 7.458280 30 C 10.582909 9.801023 7.599476 6.570235 6.128399 31 C 14.275234 13.507078 11.260940 10.247770 9.827314 32 H 1.080222 3.136796 4.463228 4.872365 5.422554 33 H 3.150749 1.079561 2.876238 4.063183 4.429522 34 H 5.114287 5.456713 4.160450 2.759038 2.218837 35 H 7.388891 6.923183 6.350474 5.378566 3.808660 36 H 5.948079 4.887854 2.756672 2.177050 2.211845 37 H 9.280634 9.331252 7.031296 5.734905 5.865353 38 H 11.217271 10.980708 8.581509 7.387984 7.381969 39 H 13.426791 12.996856 10.610765 9.476783 9.301065 40 H 12.369687 11.384687 9.321316 8.419794 7.838578 41 H 9.905306 8.995756 6.904411 5.948986 5.399724 42 H 4.146002 2.666483 1.086265 2.176917 2.909634 43 H 3.904389 3.175231 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639435 3.736326 4.063110 3.647043 2.644789 22 C 3.099934 4.140124 4.651122 4.587264 3.859703 23 C 4.749011 5.598100 6.322290 6.625516 6.125568 24 C 4.816352 5.540993 5.958148 6.140093 5.726275 25 C 6.051691 6.590553 6.814257 7.020234 6.768564 26 C 7.167273 7.706670 8.040085 8.342168 8.096244 27 C 8.355361 8.782920 8.981275 9.285616 9.141816 28 C 8.586471 8.895747 8.866616 9.092112 9.055722 29 C 7.689943 7.958313 7.780389 7.903514 7.898089 30 C 6.382064 6.755484 6.678042 6.777931 6.667338 31 C 9.942735 10.175616 10.060945 10.290341 10.328299 32 H 5.565075 6.211099 6.909991 6.552792 5.720064 33 H 5.519528 6.128497 6.022478 4.935709 3.927301 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389707 4.380088 3.703761 2.710570 37 H 5.578365 6.372510 7.184019 7.592894 7.136254 38 H 7.267375 7.897208 8.411187 8.766376 8.440126 39 H 9.239978 9.677536 9.946977 10.301783 10.149786 40 H 8.149543 8.314487 7.949904 7.997608 8.087906 41 H 5.790887 6.124816 5.892725 5.867820 5.777441 42 H 4.306614 5.248781 5.273360 4.272657 2.967532 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721360 3.029045 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491333 5.521347 4.950597 3.765263 2.421938 30 C 5.131744 4.136490 3.768436 2.486132 1.399973 31 C 8.829005 7.727454 6.621137 5.705849 4.230073 32 H 6.300760 7.323044 9.049690 9.458544 10.885550 33 H 5.007835 6.460119 8.795754 8.607186 9.783354 34 H 2.958770 3.073036 4.309338 4.679935 6.007711 35 H 4.901602 5.297822 6.721007 6.270083 6.935926 36 H 1.085128 2.129155 4.479519 3.911476 4.949055 37 H 4.931959 3.482944 1.080086 2.211126 2.943510 38 H 6.288576 4.840790 2.737955 2.738087 2.162528 39 H 8.220291 6.865580 5.071767 4.653483 3.404588 40 H 6.952175 6.157071 5.889967 4.632744 3.404698 41 H 4.482506 3.743046 4.034689 2.678468 2.147337 42 H 2.758340 4.153780 6.486902 6.217214 7.368744 43 H 3.079320 4.114850 6.092306 6.150181 7.437983 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916816 13.233457 13.607448 12.724209 11.350962 33 H 11.054328 12.178775 12.173423 11.038277 9.790380 34 H 6.978915 8.239971 8.644981 7.892820 6.566284 35 H 8.115242 8.935487 8.728611 7.652123 6.682403 36 H 6.252246 7.321420 7.322268 6.251599 4.964208 37 H 2.923184 4.253366 5.283252 5.303828 4.304287 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610636 9.731569 9.776921 8.708654 7.441607 43 H 8.506149 9.732157 10.013825 9.130650 7.814665 31 32 33 34 35 31 C 0.000000 32 H 15.015951 0.000000 33 H 13.462108 4.166288 0.000000 34 H 10.032657 5.508585 6.080839 0.000000 35 H 9.832997 7.931997 7.018383 4.190829 0.000000 36 H 8.640088 6.871127 4.871151 3.968231 5.152907 37 H 6.623096 9.745346 9.773916 5.012574 7.523086 38 H 4.583196 11.782324 11.260475 6.919320 8.556566 39 H 2.675308 14.049693 13.151000 9.044156 9.888509 40 H 2.676166 13.188669 11.224755 8.475806 7.744450 41 H 4.596527 10.717829 8.918624 6.129844 5.928023 42 H 11.084911 5.195144 2.573225 4.783075 6.261053 43 H 11.377280 4.811193 3.529847 4.756751 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590241 2.280101 0.000000 39 H 8.311045 4.707120 2.454275 0.000000 40 H 6.582356 6.321492 4.956177 4.302434 0.000000 41 H 4.185637 4.775813 4.295743 4.955199 2.475998 42 H 2.492355 7.493158 8.823838 10.686758 8.987086 43 H 3.221970 6.970023 8.510241 10.583703 9.587266 41 42 43 41 H 0.000000 42 H 6.647860 0.000000 43 H 7.215498 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252937 0.0642913 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3144340283 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2803030512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3200 3168. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 2359 1840. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001711 -0.000000333 0.000000139 2 9 -0.000000071 -0.000002466 -0.000000138 3 9 -0.000001459 0.000001103 -0.000000024 4 8 0.000001520 0.000000597 0.000000125 5 1 0.000001723 0.000000666 0.000000183 6 7 0.000000379 0.000001870 0.000000246 7 7 0.000001230 0.000001314 0.000000130 8 7 0.000000598 0.000001835 0.000000226 9 7 -0.000000115 0.000000023 -0.000000062 10 7 -0.000001735 -0.000001546 -0.000000349 11 6 0.000001223 0.000001509 0.000000176 12 6 0.000000047 0.000002151 -0.000000018 13 6 0.000000433 0.000001919 0.000000222 14 6 0.000000424 0.000000752 0.000000096 15 6 -0.000000011 0.000000326 -0.000000020 16 6 0.000000054 -0.000000883 -0.000000097 17 6 -0.000000623 -0.000001667 -0.000000182 18 6 -0.000001381 -0.000001329 -0.000000171 19 6 -0.000001691 -0.000000688 -0.000000106 20 6 -0.000001317 0.000000399 -0.000000182 21 6 0.000000131 0.000000669 0.000000106 22 6 0.000000501 0.000000145 0.000000016 23 6 0.000001511 -0.000000671 0.000000069 24 6 0.000000430 -0.000000522 0.000000062 25 6 0.000000065 -0.000000659 -0.000000051 26 6 0.000000632 -0.000001001 -0.000000086 27 6 0.000000143 -0.000001440 -0.000000095 28 6 -0.000000854 -0.000001217 -0.000000312 29 6 -0.000001395 -0.000000653 -0.000000354 30 6 -0.000000981 -0.000000650 -0.000000134 31 6 -0.000001464 -0.000001133 0.000000274 32 1 0.000001686 0.000001139 0.000000212 33 1 -0.000000646 0.000002518 0.000000150 34 1 0.000000885 -0.000001129 -0.000000006 35 1 -0.000002013 -0.000001990 -0.000000244 36 1 -0.000000511 0.000001112 0.000000059 37 1 0.000001984 -0.000001085 0.000000060 38 1 0.000001390 -0.000001124 0.000000053 39 1 0.000000568 -0.000001502 -0.000000018 40 1 -0.000002268 -0.000000633 -0.000000192 41 1 -0.000001435 -0.000000295 -0.000000115 42 1 -0.000000279 0.000002201 0.000000129 43 1 0.000000980 0.000002367 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002518 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000092 Search for a local minimum. Step number 52 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 52 DE= 3.18D-11 DEPred=-1.64D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00163 0.00240 0.00376 0.00918 0.01103 Eigenvalues --- 0.01229 0.01494 0.01517 0.01570 0.01800 Eigenvalues --- 0.01872 0.01905 0.01939 0.02042 0.02085 Eigenvalues --- 0.02098 0.02124 0.02152 0.02160 0.02191 Eigenvalues --- 0.02199 0.02212 0.02224 0.02239 0.02352 Eigenvalues --- 0.02456 0.02490 0.02526 0.02558 0.02615 Eigenvalues --- 0.02837 0.03324 0.04500 0.05156 0.05362 Eigenvalues --- 0.05593 0.05812 0.06532 0.06637 0.07156 Eigenvalues --- 0.07583 0.08258 0.09109 0.10091 0.12165 Eigenvalues --- 0.12987 0.14900 0.15828 0.15892 0.15948 Eigenvalues --- 0.15992 0.16001 0.16008 0.16017 0.16121 Eigenvalues --- 0.16703 0.17664 0.18154 0.20388 0.20797 Eigenvalues --- 0.22012 0.22358 0.22822 0.22952 0.23796 Eigenvalues --- 0.23925 0.24267 0.24374 0.24510 0.24921 Eigenvalues --- 0.24995 0.25129 0.25376 0.25982 0.28093 Eigenvalues --- 0.29090 0.29678 0.30469 0.30886 0.32297 Eigenvalues --- 0.33074 0.33352 0.34303 0.34753 0.34996 Eigenvalues --- 0.35082 0.35138 0.35257 0.35360 0.35409 Eigenvalues --- 0.35437 0.35467 0.35625 0.35648 0.35780 Eigenvalues --- 0.35983 0.36097 0.36477 0.40164 0.40927 Eigenvalues --- 0.42079 0.42547 0.44196 0.45817 0.46525 Eigenvalues --- 0.46639 0.47857 0.48395 0.48828 0.50181 Eigenvalues --- 0.50459 0.51129 0.51693 0.52428 0.53304 Eigenvalues --- 0.55454 0.56628 0.57082 0.58008 0.60857 Eigenvalues --- 0.64419 0.67508 1.28326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.18558538D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63203614D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 0.00000 0.00000 2.12387 A12 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02750 A46 2.13130 0.00000 0.00000 -0.00001 -0.00001 2.13129 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 -0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19551 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24875 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A63 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09669 A68 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 -0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.13315 -0.00000 0.00000 -0.00001 -0.00001 3.13314 D3 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12272 0.00000 0.00000 -0.00001 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0.00001 0.00001 2.44633 D42 -0.10411 -0.00000 0.00000 0.00001 0.00001 -0.10410 D43 0.07995 0.00000 0.00000 -0.00001 -0.00001 0.07994 D44 2.67474 0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 -0.00001 -0.00001 -2.88748 D48 0.27081 -0.00000 0.00000 -0.00000 -0.00000 0.27080 D49 -0.26608 -0.00000 0.00000 -0.00000 -0.00000 -0.26608 D50 2.89221 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 -0.00000 0.00000 -0.00000 -0.00000 2.29320 D52 -0.83170 -0.00000 0.00000 -0.00000 -0.00000 -0.83170 D53 0.04287 -0.00000 0.00000 0.00001 0.00001 0.04287 D54 3.07869 0.00000 0.00000 0.00000 0.00000 3.07869 D55 -2.52965 0.00000 0.00000 0.00000 0.00000 -2.52965 D56 0.50617 0.00000 0.00000 0.00000 0.00000 0.50617 D57 1.20081 0.00000 0.00000 0.00001 0.00001 1.20082 D58 -2.04656 0.00000 0.00000 0.00001 0.00001 -2.04655 D59 -0.22920 0.00000 0.00000 0.00000 0.00000 -0.22919 D60 -2.56898 0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13068 D64 -0.20537 0.00000 0.00000 0.00000 0.00000 -0.20536 D65 -0.02779 0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69895 D73 2.78065 0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 -0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06327 0.00000 0.00000 0.00008 0.00008 -0.06319 D76 3.06193 0.00000 0.00000 0.00007 0.00007 3.06200 D77 1.27093 0.00000 0.00000 0.00007 0.00007 1.27100 D78 -1.88706 0.00000 0.00000 0.00007 0.00007 -1.88699 D79 -2.67956 0.00000 0.00000 0.00007 0.00007 -2.67949 D80 0.44564 0.00000 0.00000 0.00006 0.00006 0.44570 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D82 3.13963 -0.00000 0.00000 -0.00001 -0.00001 3.13962 D83 -3.12179 0.00000 0.00000 0.00001 0.00001 -3.12178 D84 0.00988 -0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95346 0.00000 0.00000 0.00005 0.00005 -2.95341 D86 0.18853 0.00000 0.00000 0.00005 0.00005 0.18859 D87 0.19847 0.00000 0.00000 0.00005 0.00005 0.19852 D88 -2.94272 0.00000 0.00000 0.00006 0.00006 -2.94266 D89 -3.13236 0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02158 0.00000 0.00000 0.00001 0.00001 0.02159 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00686 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000431 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-9.284550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708148 5.250718 7.303218 2 9 0 -1.091590 8.017545 3.885274 3 9 0 3.926361 9.708367 4.030392 4 8 0 3.114421 5.636632 4.849321 5 1 0 3.289015 5.419103 3.911982 6 7 0 5.231318 7.470075 0.931268 7 7 0 4.367596 6.040624 2.442197 8 7 0 4.965548 7.083303 3.066967 9 7 0 2.060534 7.508344 8.471414 10 7 0 -0.517522 9.401953 15.385837 11 6 0 4.550951 6.321910 1.164577 12 6 0 5.469492 7.922526 2.151264 13 6 0 4.957406 7.164326 4.517630 14 6 0 3.556742 6.923815 5.050507 15 6 0 2.444242 8.031715 4.946905 16 6 0 1.085434 7.559573 4.605777 17 6 0 0.142505 8.435653 4.209749 18 6 0 0.383120 9.855062 4.364010 19 6 0 1.672089 10.260703 4.334340 20 6 0 2.684722 9.396689 4.460498 21 6 0 3.107327 7.546307 6.302351 22 6 0 2.326294 6.878709 7.363705 23 6 0 1.051753 5.472429 8.871425 24 6 0 1.337766 6.723940 9.342316 25 6 0 0.940415 7.282697 10.649314 26 6 0 0.404855 6.470859 11.657064 27 6 0 0.026029 7.010872 12.875453 28 6 0 0.185183 8.382429 13.105077 29 6 0 0.725716 9.203176 12.109262 30 6 0 1.098946 8.652066 10.893492 31 6 0 -0.203417 8.946384 14.366479 32 1 0 4.180998 5.675221 0.382395 33 1 0 5.988414 8.832187 2.413348 34 1 0 0.853042 6.506362 4.692695 35 1 0 -0.451506 10.488828 4.658604 36 1 0 3.749386 8.320792 6.709089 37 1 0 0.490918 4.681417 9.347188 38 1 0 0.290015 5.404093 11.500402 39 1 0 -0.386390 6.375162 13.650512 40 1 0 0.849587 10.264968 12.289370 41 1 0 1.517999 9.281392 10.117648 42 1 0 5.348622 8.135665 4.806464 43 1 0 5.602514 6.381405 4.924224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213080 0.000000 3 F 5.958396 5.297148 0.000000 4 O 2.854495 4.928353 4.231893 0.000000 5 H 3.745394 5.093361 4.337974 0.977960 0.000000 6 N 7.611834 7.000360 4.039484 4.816005 4.106541 7 N 5.596975 5.982759 4.021118 2.743702 1.926107 8 N 5.649322 6.183151 2.983129 2.948951 2.508859 9 N 2.566268 5.588189 5.295667 4.211121 5.163576 10 N 9.354950 11.597806 12.197874 11.763793 12.728008 11 C 6.849226 6.489656 4.480078 4.013796 3.155277 12 C 6.915843 6.787018 3.016886 4.248668 3.757889 13 C 4.688185 6.141516 2.787938 2.416706 2.489205 14 C 3.360247 4.915384 2.988474 1.375851 1.905801 15 C 3.718600 3.691797 2.418230 2.488993 2.934357 16 C 3.604826 2.338439 3.608220 2.806030 3.149402 17 C 4.707929 1.342792 3.996190 4.132294 4.369069 18 C 5.620910 2.404252 3.561935 5.048830 5.322245 19 C 5.823700 3.587665 2.340769 4.871094 5.121907 20 C 5.120920 4.061213 1.350482 3.804452 4.060447 21 C 2.868652 4.867775 3.241468 2.399626 3.204976 22 C 1.742446 5.007830 4.655980 2.913079 3.869325 23 C 1.714434 5.994434 7.045718 4.523150 5.440980 24 C 2.542733 6.111833 6.619983 4.952348 5.915954 25 C 3.989325 7.100795 7.655709 6.409037 7.374317 26 C 4.705667 8.064261 9.002699 7.374487 8.331319 27 C 6.080911 9.115141 10.036143 8.708932 9.670813 28 C 6.766728 9.314938 9.904769 9.180270 10.145348 29 C 6.299616 8.505428 8.704452 8.434032 9.385367 30 C 4.983007 7.369952 7.497479 7.048900 7.999371 31 C 8.197663 10.559700 11.156630 10.608431 11.573043 32 H 7.361588 6.749580 5.444170 4.592657 3.649549 33 H 7.420136 7.277133 2.763075 4.940179 4.602369 34 H 3.020376 2.591756 4.487402 2.427920 2.779498 35 H 6.252670 2.667393 4.491046 6.024618 6.344373 36 H 3.734299 5.612570 3.021937 3.326655 4.056544 37 H 2.446133 6.592920 8.083366 5.293960 6.157515 38 H 4.432943 8.168790 9.356860 7.229676 8.159556 39 H 6.777876 9.927467 11.056979 9.500635 10.452828 40 H 7.123309 8.913356 8.831028 9.050155 9.980674 41 H 4.919706 6.873846 6.560275 6.602130 7.520909 42 H 5.273494 6.506833 2.257987 3.352411 3.524455 43 H 4.701505 6.969032 3.831070 2.598251 2.702395 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179800 6.620286 6.150432 0.000000 10 N 15.675327 14.237301 13.681914 7.618490 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408450 12 C 1.322811 2.200085 1.340435 7.192832 14.600923 13 C 3.609778 2.432695 1.452947 4.913514 12.373348 14 C 4.480037 2.870678 2.438155 3.779274 11.382436 15 C 4.920221 3.733269 3.284911 3.583757 10.937134 16 C 5.540612 4.214365 4.201197 3.987053 11.053214 17 C 6.129992 5.168346 5.137757 4.764507 11.237185 18 C 6.401321 5.841177 5.510319 5.019121 11.067843 19 C 5.660089 5.353039 4.748576 4.984150 11.299002 20 C 4.759460 4.262485 3.534947 4.476930 11.384965 21 C 5.776303 4.330836 3.759663 2.408745 9.954531 22 C 7.082734 5.393565 5.046730 1.301571 8.877424 23 C 9.192684 7.256213 7.183623 2.307075 7.767970 24 C 9.298505 7.566930 7.257407 1.377009 6.865711 25 C 10.624847 8.980260 8.586818 2.459437 5.389943 26 C 11.804062 10.040030 9.744988 3.737114 4.831753 27 C 13.037233 11.342108 10.982281 4.876705 3.509237 28 C 13.209750 11.690750 11.193895 5.074624 2.595205 29 C 12.175863 10.803572 10.209463 4.229437 3.510142 30 C 10.849862 9.430169 8.869393 2.845912 4.832853 31 C 14.567798 13.096797 12.564563 6.476514 1.159869 32 H 2.150799 2.100267 3.131316 8.560895 16.157596 33 H 2.150605 3.228112 2.128866 7.340365 14.523681 34 H 5.852041 4.199255 4.459659 4.091542 11.162714 35 H 7.436424 6.922624 6.593587 5.452628 10.782355 36 H 6.025202 4.877265 4.034289 2.572562 9.729407 37 H 10.053641 8.034610 8.076666 3.349953 7.730828 38 H 11.848685 9.954040 9.787910 4.091134 5.633082 39 H 13.947639 12.179434 11.880914 5.839058 3.491420 40 H 12.490695 11.277778 10.588524 4.862320 3.493121 41 H 10.072695 8.805415 8.150417 2.479543 5.649044 42 H 3.933689 3.307774 2.068831 4.963558 12.162988 43 H 4.155320 2.793136 2.085135 5.137915 12.490953 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056007 3.614089 1.517783 0.000000 15 C 4.654853 4.120639 2.693072 1.573477 0.000000 16 C 5.038201 5.037493 3.893092 2.590238 1.478393 17 C 5.759807 5.733886 4.989423 3.827472 2.450420 18 C 6.331694 5.873851 5.309214 4.374398 2.812932 19 C 5.818018 4.965195 4.518235 3.898670 2.437180 20 C 4.878542 3.906490 3.186189 2.687682 1.468869 21 C 5.475392 4.790917 2.598833 1.468531 1.585098 22 C 6.609714 6.175661 3.886448 2.620481 2.680346 23 C 8.506557 8.407137 6.088693 4.793841 4.887824 24 C 8.795545 8.379678 6.047589 4.835642 4.717436 25 C 10.194082 9.650843 7.331288 6.190364 5.944745 26 C 11.282934 10.868216 8.495772 7.333905 7.184818 27 C 12.573552 12.061120 9.705423 8.585062 8.351751 28 C 12.879488 12.170516 9.899603 8.852744 8.472433 29 C 11.946558 11.104287 8.927317 7.939535 7.458218 30 C 10.582899 9.801043 7.599520 6.570243 6.128340 31 C 14.275227 13.507096 11.260979 10.247776 9.827263 32 H 1.080222 3.136797 4.463229 4.872366 5.422558 33 H 3.150749 1.079561 2.876237 4.063191 4.429540 34 H 5.114310 5.456739 4.160453 2.759038 2.218838 35 H 7.388911 6.923213 6.350474 5.378565 3.808659 36 H 5.948080 4.887857 2.756668 2.177051 2.211845 37 H 9.280636 9.331254 7.031286 5.734901 5.865360 38 H 11.217274 10.980704 8.581496 7.387977 7.381965 39 H 13.426792 12.996860 10.610771 9.476782 9.301044 40 H 12.369673 11.384715 9.321379 8.419805 7.838503 41 H 9.905293 8.995782 6.904470 5.948997 5.399649 42 H 4.146001 2.666481 1.086265 2.176918 2.909631 43 H 3.904391 3.175225 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440046 2.729347 2.348784 1.337109 0.000000 21 C 2.639430 3.736320 4.063105 3.647043 2.644793 22 C 3.099916 4.140102 4.651105 4.587256 3.859703 23 C 4.749006 5.598094 6.322289 6.625521 6.125576 24 C 4.816302 5.540926 5.958088 6.140057 5.726258 25 C 6.051614 6.590445 6.814154 7.020168 6.768531 26 C 7.167227 7.706604 8.040022 8.342128 8.096224 27 C 8.355295 8.782824 8.981181 9.285555 9.141785 28 C 8.586364 8.895590 8.866459 9.092010 9.055671 29 C 7.689806 7.958111 7.780184 7.903379 7.898021 30 C 6.381935 6.755297 6.677855 6.777809 6.667276 31 C 9.942620 10.175445 10.060771 10.290228 10.328242 32 H 5.565093 6.211123 6.910008 6.552796 5.720060 33 H 5.519557 6.128535 6.022514 4.935739 3.927323 34 H 1.082042 2.111934 3.397449 3.859318 3.429717 35 H 3.308400 2.183998 1.088598 2.160289 3.326852 36 H 3.478508 4.389702 4.380083 3.703762 2.710577 37 H 5.578370 6.372516 7.184030 7.592907 7.136266 38 H 7.267368 7.897198 8.411176 8.766370 8.440124 39 H 9.239931 9.677466 9.946908 10.301739 10.149764 40 H 8.149380 8.314243 7.949651 7.997439 8.087822 41 H 5.790725 6.124584 5.892487 5.867661 5.777360 42 H 4.306615 5.248782 5.273358 4.272655 2.967531 43 H 4.679049 5.877254 6.294618 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423901 0.000000 24 C 3.612344 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093677 4.721356 3.029047 2.508472 1.400524 27 C 7.279201 5.973948 4.410347 3.779688 2.421918 28 C 7.450847 6.309428 5.209881 4.270527 2.794738 29 C 6.491341 5.521350 4.950592 3.765263 2.421938 30 C 5.131752 4.136493 3.768431 2.486131 1.399973 31 C 8.829010 7.727455 6.621135 5.705849 4.230074 32 H 6.300762 7.323046 9.049692 9.458540 10.885540 33 H 5.007843 6.460126 8.795758 8.607197 9.783371 34 H 2.958763 3.073013 4.309325 4.679880 6.007631 35 H 4.901594 5.297802 6.721005 6.270011 6.935800 36 H 1.085128 2.129158 4.479519 3.911487 4.949073 37 H 4.931959 3.482944 1.080086 2.211125 2.943507 38 H 6.288566 4.840783 2.737962 2.738085 2.162528 39 H 8.220286 6.865577 5.071770 4.653483 3.404588 40 H 6.952187 6.157076 5.889961 4.632744 3.404698 41 H 4.482520 3.743051 4.034682 2.678467 2.147336 42 H 2.758337 4.153780 6.486896 6.217225 7.368768 43 H 3.079316 4.114851 6.092295 6.150199 7.438021 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408132 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386045 0.000000 31 C 3.720100 2.453978 1.435336 2.454437 3.720808 32 H 11.916815 13.233451 13.607430 12.724184 11.350939 33 H 11.054334 12.178787 12.173448 11.038314 9.790413 34 H 6.978866 8.239903 8.644873 7.892685 6.566155 35 H 8.115163 8.935369 8.728413 7.651866 6.682172 36 H 6.252247 7.321428 7.322295 6.251643 4.964252 37 H 2.923190 4.253368 5.283247 5.303818 4.304277 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146872 1.083943 2.157154 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610641 9.731585 9.776962 8.708714 7.441662 43 H 8.506163 9.732187 10.013887 9.130735 7.814742 31 32 33 34 35 31 C 0.000000 32 H 15.015932 0.000000 33 H 13.462138 4.166288 0.000000 34 H 10.032542 5.508609 6.080866 0.000000 35 H 9.832778 7.932016 7.018419 4.190829 0.000000 36 H 8.640118 6.871128 4.871157 3.968225 5.152899 37 H 6.623090 9.745350 9.773918 5.012570 7.523098 38 H 4.583198 11.782331 11.260467 6.919311 8.556552 39 H 2.675307 14.049693 13.151005 9.044107 9.888422 40 H 2.676166 13.188636 11.224803 8.475647 7.744129 41 H 4.596528 10.717798 8.918668 6.129688 5.927732 42 H 11.084958 5.195143 2.573224 4.783075 6.261049 43 H 11.377352 4.811196 3.529837 4.756754 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551776 0.000000 38 H 6.590224 2.280121 0.000000 39 H 8.311044 4.707126 2.454276 0.000000 40 H 6.582415 6.321480 4.956178 4.302434 0.000000 41 H 4.185704 4.775801 4.295742 4.955199 2.475999 42 H 2.492351 7.493149 8.823820 10.686763 8.987165 43 H 3.221964 6.970006 8.510224 10.583719 9.587375 41 42 43 41 H 0.000000 42 H 6.647935 0.000000 43 H 7.215598 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252963 0.0642918 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3161657363 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2820347156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000013 0.000008 -0.000003 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2426 2271. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3336 361. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001681 -0.000000246 0.000000126 2 9 -0.000000123 -0.000002457 -0.000000186 3 9 -0.000001339 0.000001053 -0.000000050 4 8 0.000001401 0.000000542 0.000000133 5 1 0.000001701 0.000000666 0.000000195 6 7 0.000000430 0.000001926 0.000000207 7 7 0.000001299 0.000001319 0.000000274 8 7 0.000000692 0.000001774 0.000000114 9 7 0.000000080 0.000000091 0.000000052 10 7 -0.000001749 -0.000001438 -0.000000090 11 6 0.000001261 0.000001484 0.000000137 12 6 -0.000000180 0.000002294 0.000000013 13 6 0.000000494 0.000001874 0.000000114 14 6 0.000000844 0.000001187 0.000000230 15 6 -0.000000353 -0.000000147 -0.000000126 16 6 0.000000203 -0.000000933 -0.000000036 17 6 -0.000000582 -0.000001591 -0.000000140 18 6 -0.000001643 -0.000001349 -0.000000277 19 6 -0.000001818 -0.000000459 -0.000000151 20 6 -0.000001023 0.000000201 0.000000130 21 6 -0.000000068 0.000000697 -0.000000016 22 6 0.000000490 0.000000136 -0.000000014 23 6 0.000001204 -0.000000782 0.000000060 24 6 0.000000616 -0.000000545 -0.000000001 25 6 -0.000000014 -0.000000775 -0.000000080 26 6 0.000000523 -0.000001123 0.000000112 27 6 0.000000051 -0.000001271 -0.000000082 28 6 -0.000000894 -0.000000968 0.000000016 29 6 -0.000001389 -0.000000799 -0.000000108 30 6 -0.000000988 -0.000000337 -0.000000046 31 6 -0.000001241 -0.000001563 -0.000000645 32 1 0.000001712 0.000001119 0.000000253 33 1 -0.000000670 0.000002465 0.000000125 34 1 0.000000930 -0.000001020 -0.000000002 35 1 -0.000001980 -0.000002045 -0.000000288 36 1 -0.000000519 0.000001084 0.000000004 37 1 0.000001989 -0.000001052 0.000000062 38 1 0.000001323 -0.000001081 0.000000006 39 1 0.000000539 -0.000001492 -0.000000127 40 1 -0.000002146 -0.000000710 -0.000000215 41 1 -0.000001346 -0.000000319 -0.000000065 42 1 -0.000000265 0.000002150 0.000000132 43 1 0.000000864 0.000002440 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002465 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000072 Search for a local minimum. Step number 53 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 53 DE= 7.28D-12 DEPred=-9.28D-11 R=-7.84D-02 Trust test=-7.84D-02 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00152 0.00191 0.00270 0.00936 0.01111 Eigenvalues --- 0.01237 0.01490 0.01530 0.01584 0.01800 Eigenvalues --- 0.01873 0.01903 0.01956 0.02048 0.02092 Eigenvalues --- 0.02098 0.02137 0.02152 0.02159 0.02191 Eigenvalues --- 0.02200 0.02212 0.02223 0.02245 0.02372 Eigenvalues --- 0.02448 0.02488 0.02530 0.02556 0.02624 Eigenvalues --- 0.02823 0.03319 0.04847 0.05182 0.05350 Eigenvalues --- 0.05672 0.05861 0.06543 0.06730 0.07193 Eigenvalues --- 0.07624 0.08264 0.09147 0.10059 0.12168 Eigenvalues --- 0.12994 0.15159 0.15844 0.15927 0.15974 Eigenvalues --- 0.15996 0.16001 0.16008 0.16020 0.16122 Eigenvalues --- 0.16717 0.17716 0.18222 0.20297 0.20803 Eigenvalues --- 0.22010 0.22524 0.22837 0.22955 0.23807 Eigenvalues --- 0.23936 0.24312 0.24413 0.24592 0.24922 Eigenvalues --- 0.24999 0.25134 0.25517 0.25985 0.28121 Eigenvalues --- 0.29011 0.30065 0.30599 0.30827 0.32355 Eigenvalues --- 0.32874 0.33347 0.34396 0.34778 0.35003 Eigenvalues --- 0.35115 0.35139 0.35260 0.35358 0.35410 Eigenvalues --- 0.35439 0.35483 0.35611 0.35663 0.35780 Eigenvalues --- 0.35981 0.36099 0.36476 0.40411 0.41008 Eigenvalues --- 0.42118 0.42546 0.44133 0.45816 0.46615 Eigenvalues --- 0.46679 0.47882 0.48355 0.49010 0.50233 Eigenvalues --- 0.50780 0.51310 0.51673 0.52458 0.53295 Eigenvalues --- 0.55532 0.56625 0.57005 0.58036 0.60889 Eigenvalues --- 0.64435 0.67454 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.02705093D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61321 0.38679 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 0.00000 -0.00000 3.29275 R2 3.23981 0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 -0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 -0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 -0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 -0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 0.00000 2.52677 R32 2.79154 0.00000 -0.00000 0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 -0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 0.00000 2.58404 R35 2.04107 -0.00000 -0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 -0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 -0.00000 -0.00000 -0.00000 -0.00000 2.04836 R43 2.64390 -0.00000 -0.00000 0.00000 -0.00000 2.64390 R44 2.71239 -0.00000 -0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 -0.00000 -0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 -0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 -0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27740 A8 1.94966 -0.00000 0.00000 -0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12387 -0.00000 -0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 -0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 -0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 -0.00000 0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 -0.00000 -0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 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0.02159 -0.00000 -0.00000 0.00000 -0.00000 0.02159 D91 0.00883 0.00000 -0.00000 0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 -0.00000 0.00000 3.13434 D94 -0.00618 -0.00000 0.00000 -0.00000 0.00000 -0.00618 D95 -0.00686 0.00000 0.00000 -0.00000 0.00000 -0.00686 D96 3.13581 -0.00000 0.00000 -0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 -0.00000 0.00000 3.12465 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.929355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708108 5.250738 7.303204 2 9 0 -1.091591 8.017512 3.885224 3 9 0 3.926345 9.708373 4.030387 4 8 0 3.114428 5.636636 4.849330 5 1 0 3.289033 5.419102 3.911994 6 7 0 5.231332 7.470074 0.931281 7 7 0 4.367621 6.040620 2.442214 8 7 0 4.965557 7.083310 3.066981 9 7 0 2.060526 7.508350 8.471415 10 7 0 -0.517468 9.401937 15.385868 11 6 0 4.550979 6.321902 1.164593 12 6 0 5.469494 7.922535 2.151275 13 6 0 4.957405 7.164343 4.517643 14 6 0 3.556738 6.923824 5.050511 15 6 0 2.444230 8.031713 4.946892 16 6 0 1.085429 7.559559 4.605752 17 6 0 0.142497 8.435630 4.209711 18 6 0 0.383099 9.855042 4.363969 19 6 0 1.672066 10.260693 4.334311 20 6 0 2.684704 9.396688 4.460483 21 6 0 3.107307 7.546319 6.302347 22 6 0 2.326273 6.878721 7.363701 23 6 0 1.051720 5.472445 8.871414 24 6 0 1.337751 6.723949 9.342315 25 6 0 0.940414 7.282700 10.649319 26 6 0 0.404826 6.470865 11.657057 27 6 0 0.026015 7.010873 12.875452 28 6 0 0.185210 8.382422 13.105095 29 6 0 0.725770 9.203166 12.109292 30 6 0 1.098985 8.652061 10.893516 31 6 0 -0.203375 8.946371 14.366504 32 1 0 4.181038 5.675203 0.382413 33 1 0 5.988403 8.832204 2.413357 34 1 0 0.853045 6.506346 4.692670 35 1 0 -0.451536 10.488802 4.658552 36 1 0 3.749356 8.320812 6.709087 37 1 0 0.490879 4.681436 9.347173 38 1 0 0.289953 5.404104 11.500380 39 1 0 -0.386426 6.375165 13.650501 40 1 0 0.849674 10.264951 12.289415 41 1 0 1.518059 9.281385 10.117681 42 1 0 5.348611 8.135685 4.806475 43 1 0 5.602515 6.381428 4.924246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213055 0.000000 3 F 5.958390 5.297147 0.000000 4 O 2.854497 4.928353 4.231893 0.000000 5 H 3.745394 5.093360 4.337976 0.977960 0.000000 6 N 7.611830 7.000344 4.039484 4.816003 4.106539 7 N 5.596976 5.982757 4.021124 2.743702 1.926108 8 N 5.649326 6.183146 2.983131 2.948951 2.508859 9 N 2.566268 5.588223 5.295669 4.211120 5.163576 10 N 9.354950 11.597890 12.197881 11.763792 12.728009 11 C 6.849222 6.489647 4.480082 4.013795 3.155276 12 C 6.915843 6.787004 3.016884 4.248666 3.757887 13 C 4.688194 6.141515 2.787938 2.416706 2.489205 14 C 3.360249 4.915385 2.988474 1.375851 1.905801 15 C 3.718589 3.691798 2.418230 2.488992 2.934356 16 C 3.604807 2.338439 3.608219 2.806029 3.149401 17 C 4.707906 1.342792 3.996190 4.132294 4.369069 18 C 5.620887 2.404252 3.561935 5.048830 5.322246 19 C 5.823682 3.587665 2.340769 4.871094 5.121908 20 C 5.120908 4.061213 1.350482 3.804452 4.060449 21 C 2.868652 4.867777 3.241466 2.399625 3.204976 22 C 1.742446 5.007838 4.655979 2.913078 3.869325 23 C 1.714434 5.994434 7.045715 4.523150 5.440980 24 C 2.542732 6.111861 6.619984 4.952348 5.915954 25 C 3.989325 7.100843 7.655712 6.409036 7.374318 26 C 4.705666 8.064290 9.002702 7.374485 8.331318 27 C 6.080910 9.115184 10.036148 8.708931 9.670812 28 C 6.766728 9.315010 9.904775 9.180268 10.145349 29 C 6.299616 8.505521 8.704460 8.434031 9.385370 30 C 4.983008 7.370037 7.497486 7.048900 7.999374 31 C 8.197663 10.559780 11.156637 10.608429 11.573043 32 H 7.361582 6.749571 5.444175 4.592656 3.649548 33 H 7.420137 7.277117 2.763068 4.940178 4.602367 34 H 3.020359 2.591756 4.487401 2.427919 2.779495 35 H 6.252645 2.667393 4.491046 6.024617 6.344373 36 H 3.734303 5.612571 3.021934 3.326654 4.056544 37 H 2.446133 6.592913 8.083362 5.293961 6.157515 38 H 4.432942 8.168792 9.356862 7.229675 8.159553 39 H 6.777875 9.927497 11.056982 9.500633 10.452826 40 H 7.123310 8.913469 8.831038 9.050154 9.980677 41 H 4.919708 6.873949 6.560283 6.602130 7.520914 42 H 5.273504 6.506833 2.257986 3.352411 3.524455 43 H 4.701521 6.969031 3.831070 2.598250 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179798 6.620286 6.150429 0.000000 10 N 15.675327 14.237300 13.681907 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408453 12 C 1.322811 2.200085 1.340435 7.192828 14.600917 13 C 3.609779 2.432695 1.452947 4.913508 12.373333 14 C 4.480035 2.870678 2.438155 3.779273 11.382433 15 C 4.920215 3.733270 3.284909 3.583769 10.937155 16 C 5.540600 4.214363 4.201193 3.987078 11.053259 17 C 6.129979 5.168345 5.137753 4.764536 11.237250 18 C 6.401311 5.841180 5.510318 5.019148 11.067908 19 C 5.660084 5.353043 4.748576 4.984167 11.299045 20 C 4.759456 4.262489 3.534948 4.476940 11.384988 21 C 5.776301 4.330837 3.759663 2.408744 9.954529 22 C 7.082732 5.393565 5.046730 1.301571 8.877423 23 C 9.192682 7.256214 7.183625 2.307076 7.767970 24 C 9.298503 7.566931 7.257406 1.377009 6.865711 25 C 10.624846 8.980261 8.586815 2.459437 5.389942 26 C 11.804061 10.040029 9.744987 3.737115 4.831753 27 C 13.037232 11.342107 10.982279 4.876706 3.509237 28 C 13.209750 11.690750 11.193890 5.074623 2.595205 29 C 12.175863 10.803573 10.209456 4.229435 3.510142 30 C 10.849862 9.430170 8.869386 2.845910 4.832852 31 C 14.567797 13.096797 12.564557 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560897 16.157603 33 H 2.150605 3.228112 2.128866 7.340360 14.523670 34 H 5.852027 4.199250 4.459653 4.091568 11.162760 35 H 7.436414 6.922626 6.593586 5.452657 10.782436 36 H 6.025201 4.877267 4.034290 2.572556 9.729396 37 H 10.053639 8.034611 8.076668 3.349953 7.730829 38 H 11.848684 9.954039 9.787912 4.091137 5.633082 39 H 13.947637 12.179433 11.880913 5.839059 3.491420 40 H 12.490696 11.277779 10.588514 4.862318 3.493120 41 H 10.072696 8.805417 8.150409 2.479540 5.649043 42 H 3.933690 3.307774 2.068831 4.963552 12.162970 43 H 4.155322 2.793134 2.085135 5.137903 12.490924 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614087 1.517783 0.000000 15 C 4.654851 4.120633 2.693072 1.573477 0.000000 16 C 5.038194 5.037482 3.893091 2.590239 1.478393 17 C 5.759800 5.733874 4.989422 3.827472 2.450420 18 C 6.331691 5.873841 5.309214 4.374399 2.812932 19 C 5.818018 4.965188 4.518235 3.898670 2.437180 20 C 4.878543 3.906484 3.186189 2.687681 1.468869 21 C 5.475391 4.790914 2.598834 1.468531 1.585098 22 C 6.609712 6.175659 3.886448 2.620482 2.680348 23 C 8.506555 8.407136 6.088696 4.793842 4.887823 24 C 8.795545 8.379675 6.047586 4.835642 4.717444 25 C 10.194083 9.650839 7.331281 6.190363 5.944758 26 C 11.282933 10.868215 8.495771 7.333906 7.184826 27 C 12.573552 12.061118 9.705418 8.585062 8.351763 28 C 12.879491 12.170510 9.899591 8.852742 8.472452 29 C 11.946562 11.104280 8.927299 7.939532 7.458242 30 C 10.582903 9.801037 7.599504 6.570240 6.128364 31 C 14.275229 13.507090 11.260965 10.247774 9.827283 32 H 1.080222 3.136796 4.463228 4.872365 5.422556 33 H 3.150749 1.079561 2.876238 4.063188 4.429532 34 H 5.114300 5.456727 4.160452 2.759038 2.218837 35 H 7.388908 6.923204 6.350474 5.378565 3.808659 36 H 5.948080 4.887857 2.756670 2.177050 2.211846 37 H 9.280634 9.331253 7.031291 5.734903 5.865357 38 H 11.217271 10.980705 8.581501 7.387979 7.381967 39 H 13.426790 12.996859 10.610769 9.476782 9.301052 40 H 12.369679 11.384706 9.321356 8.419802 7.838533 41 H 9.905299 8.995773 6.904448 5.948994 5.399679 42 H 4.146002 2.666482 1.086265 2.176918 2.909632 43 H 3.904391 3.175228 1.092908 2.120222 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440046 2.729347 2.348785 1.337109 0.000000 21 C 2.639432 3.736321 4.063105 3.647041 2.644791 22 C 3.099922 4.140108 4.651108 4.587257 3.859702 23 C 4.749006 5.598092 6.322284 6.625515 6.125572 24 C 4.816320 5.540949 5.958107 6.140067 5.726264 25 C 6.051643 6.590483 6.814189 7.020190 6.768543 26 C 7.167244 7.706626 8.040042 8.342140 8.096231 27 C 8.355320 8.782857 8.981212 9.285575 9.141797 28 C 8.586405 8.895646 8.866514 9.092046 9.055691 29 C 7.689858 7.958185 7.780258 7.903428 7.898048 30 C 6.381984 6.755366 6.677922 6.777853 6.667300 31 C 9.942663 10.175507 10.060833 10.290268 10.328264 32 H 5.565086 6.211117 6.910006 6.552798 5.720063 33 H 5.519545 6.128522 6.022501 4.935729 3.927314 34 H 1.082042 2.111934 3.397449 3.859318 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478509 4.389703 4.380083 3.703759 2.710574 37 H 5.578366 6.372509 7.184020 7.592898 7.136260 38 H 7.267370 7.897199 8.411176 8.766369 8.440124 39 H 9.239948 9.677489 9.946929 10.301753 10.149772 40 H 8.149442 8.314333 7.949743 7.997501 8.087855 41 H 5.790788 6.124671 5.892574 5.867720 5.777391 42 H 4.306615 5.248783 5.273359 4.272656 2.967531 43 H 4.679049 5.877253 6.294618 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093679 4.721357 3.029046 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450846 6.309428 5.209881 4.270527 2.794738 29 C 6.491338 5.521349 4.950594 3.765263 2.421938 30 C 5.131749 4.136492 3.768433 2.486132 1.399973 31 C 8.829008 7.727454 6.621136 5.705849 4.230073 32 H 6.300761 7.323044 9.049690 9.458540 10.885543 33 H 5.007840 6.460124 8.795757 8.607193 9.783365 34 H 2.958766 3.073022 4.309330 4.679902 6.007663 35 H 4.901594 5.297805 6.720999 6.270032 6.935841 36 H 1.085128 2.129157 4.479519 3.911483 4.949066 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288570 4.840786 2.737959 2.738086 2.162528 39 H 8.220288 6.865578 5.071768 4.653483 3.404588 40 H 6.952183 6.157074 5.889963 4.632744 3.404698 41 H 4.482515 3.743049 4.034685 2.678467 2.147337 42 H 2.758339 4.153780 6.486899 6.217222 7.368760 43 H 3.079318 4.114851 6.092300 6.150192 7.438006 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916814 13.233452 13.607436 12.724193 11.350948 33 H 11.054332 12.178784 12.173440 11.038301 9.790402 34 H 6.978885 8.239930 8.644915 7.892738 6.566206 35 H 8.115186 8.935407 8.728481 7.651957 6.682253 36 H 6.252247 7.321426 7.322285 6.251627 4.964236 37 H 2.923187 4.253366 5.283248 5.303821 4.304281 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610640 9.731580 9.776948 8.708693 7.441642 43 H 8.506157 9.732175 10.013864 9.130703 7.814713 31 32 33 34 35 31 C 0.000000 32 H 15.015939 0.000000 33 H 13.462128 4.166288 0.000000 34 H 10.032587 5.508598 6.080854 0.000000 35 H 9.832854 7.932014 7.018407 4.190829 0.000000 36 H 8.640107 6.871127 4.871155 3.968228 5.152898 37 H 6.623091 9.745346 9.773918 5.012570 7.523086 38 H 4.583197 11.782326 11.260471 6.919315 8.556551 39 H 2.675307 14.049691 13.151004 9.044126 9.888448 40 H 2.676166 13.188649 11.224787 8.475709 7.744245 41 H 4.596527 10.717810 8.918653 6.129749 5.927837 42 H 11.084941 5.195144 2.573225 4.783075 6.261050 43 H 11.377325 4.811195 3.529841 4.756752 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590230 2.280113 0.000000 39 H 8.311045 4.707123 2.454276 0.000000 40 H 6.582393 6.321484 4.956178 4.302434 0.000000 41 H 4.185679 4.775805 4.295743 4.955199 2.475998 42 H 2.492353 7.493154 8.823827 10.686762 8.987136 43 H 3.221966 6.970013 8.510230 10.583713 9.587333 41 42 43 41 H 0.000000 42 H 6.647908 0.000000 43 H 7.215560 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252955 0.0642916 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3155999879 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2814689813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2426 2271. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2253 2162. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001696 -0.000000371 0.000000100 2 9 -0.000000135 -0.000002499 -0.000000183 3 9 -0.000001434 0.000001097 0.000000022 4 8 0.000001504 0.000000527 0.000000143 5 1 0.000001695 0.000000683 0.000000183 6 7 0.000000422 0.000001970 0.000000094 7 7 0.000001398 0.000001485 0.000000254 8 7 0.000000570 0.000001793 0.000000026 9 7 -0.000000099 -0.000000017 0.000000057 10 7 -0.000001732 -0.000001515 -0.000000271 11 6 0.000001133 0.000001327 0.000000205 12 6 -0.000000051 0.000002128 0.000000359 13 6 0.000000447 0.000001868 0.000000076 14 6 0.000000664 0.000000991 0.000000110 15 6 -0.000000222 0.000000099 -0.000000048 16 6 0.000000089 -0.000000895 -0.000000077 17 6 -0.000000487 -0.000001568 -0.000000135 18 6 -0.000001442 -0.000001423 -0.000000173 19 6 -0.000001756 -0.000000563 -0.000000128 20 6 -0.000001214 0.000000359 -0.000000163 21 6 0.000000056 0.000000632 0.000000036 22 6 0.000000461 0.000000148 0.000000100 23 6 0.000001422 -0.000000680 0.000000081 24 6 0.000000548 -0.000000417 -0.000000054 25 6 0.000000034 -0.000000691 -0.000000058 26 6 0.000000593 -0.000001018 -0.000000059 27 6 0.000000114 -0.000001361 -0.000000081 28 6 -0.000000869 -0.000001158 -0.000000197 29 6 -0.000001398 -0.000000703 -0.000000266 30 6 -0.000000971 -0.000000603 -0.000000132 31 6 -0.000001399 -0.000001259 0.000000001 32 1 0.000001694 0.000001124 0.000000175 33 1 -0.000000659 0.000002513 0.000000105 34 1 0.000000893 -0.000001079 0.000000002 35 1 -0.000001999 -0.000001992 -0.000000284 36 1 -0.000000514 0.000001138 0.000000035 37 1 0.000001992 -0.000001083 0.000000059 38 1 0.000001383 -0.000001120 0.000000037 39 1 0.000000563 -0.000001500 -0.000000044 40 1 -0.000002235 -0.000000651 -0.000000197 41 1 -0.000001411 -0.000000306 -0.000000101 42 1 -0.000000288 0.000002189 0.000000144 43 1 0.000000946 0.000002401 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002513 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000046 Search for a local minimum. Step number 54 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 54 DE= 2.18D-11 DEPred=-3.93D-11 R=-5.56D-01 Trust test=-5.56D-01 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00162 0.00236 0.00356 0.00920 0.01102 Eigenvalues --- 0.01230 0.01498 0.01520 0.01570 0.01800 Eigenvalues --- 0.01874 0.01905 0.01943 0.02041 0.02089 Eigenvalues --- 0.02098 0.02132 0.02152 0.02160 0.02192 Eigenvalues --- 0.02199 0.02212 0.02224 0.02240 0.02359 Eigenvalues --- 0.02457 0.02500 0.02530 0.02563 0.02619 Eigenvalues --- 0.02841 0.03323 0.04570 0.05190 0.05342 Eigenvalues --- 0.05633 0.05821 0.06535 0.06668 0.07176 Eigenvalues --- 0.07602 0.08264 0.09109 0.10010 0.12160 Eigenvalues --- 0.12986 0.14894 0.15832 0.15883 0.15951 Eigenvalues --- 0.15993 0.16001 0.16009 0.16018 0.16121 Eigenvalues --- 0.16688 0.17671 0.18189 0.20310 0.20799 Eigenvalues --- 0.22010 0.22336 0.22841 0.22952 0.23807 Eigenvalues --- 0.23930 0.24296 0.24385 0.24519 0.24928 Eigenvalues --- 0.25000 0.25135 0.25462 0.25986 0.28098 Eigenvalues --- 0.29032 0.29728 0.30458 0.30820 0.32295 Eigenvalues --- 0.33112 0.33361 0.34331 0.34774 0.34992 Eigenvalues --- 0.35086 0.35141 0.35253 0.35360 0.35410 Eigenvalues --- 0.35439 0.35458 0.35616 0.35681 0.35781 Eigenvalues --- 0.35982 0.36103 0.36562 0.40190 0.40920 Eigenvalues --- 0.42085 0.42547 0.44258 0.45817 0.46573 Eigenvalues --- 0.46641 0.47851 0.48473 0.48891 0.50226 Eigenvalues --- 0.50509 0.51123 0.51690 0.52413 0.53318 Eigenvalues --- 0.55350 0.56630 0.57025 0.58003 0.60955 Eigenvalues --- 0.64437 0.67902 1.28353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.52973087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61733466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 -0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27740 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00737 -0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A26 2.02658 0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 -0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A30 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A31 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 0.00000 0.00000 -0.00000 -0.00000 2.08256 A33 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A34 2.10833 -0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 -0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03795 0.00000 0.00000 0.00000 0.00000 2.03795 A38 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 -0.00000 0.00000 -0.00000 -0.00000 2.16806 A40 2.12496 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A41 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 0.00000 0.00000 -0.00000 -0.00000 2.11427 A43 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A44 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13129 0.00000 0.00000 -0.00000 -0.00000 2.13129 A47 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19551 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24875 -0.00000 0.00000 -0.00000 -0.00000 2.24875 A55 1.99692 0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 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3.12271 0.00000 0.00000 -0.00000 -0.00000 3.12271 D5 -0.84999 -0.00000 0.00000 0.00000 0.00000 -0.84999 D6 1.68291 -0.00000 0.00000 0.00000 0.00000 1.68291 D7 2.90550 -0.00000 0.00000 0.00000 0.00000 2.90550 D8 -0.00802 -0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13431 D10 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D11 -3.13171 -0.00000 0.00000 0.00000 0.00000 -3.13171 D12 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D13 3.11875 -0.00000 0.00000 0.00000 0.00000 3.11876 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 0.00000 0.00000 -0.00000 -0.00000 3.13467 D18 -3.12069 0.00000 0.00000 -0.00000 -0.00000 -3.12069 D19 0.01825 0.00000 0.00000 -0.00000 -0.00000 0.01825 D20 -0.84110 0.00000 0.00000 0.00000 0.00000 -0.84110 D21 -2.99360 0.00000 0.00000 0.00000 0.00000 -2.99360 D22 1.21646 0.00000 0.00000 0.00000 0.00000 1.21646 D23 2.27306 0.00000 0.00000 0.00000 0.00000 2.27306 D24 0.12056 0.00000 0.00000 0.00000 0.00000 0.12056 D25 -1.95256 -0.00000 0.00000 0.00000 0.00000 -1.95256 D26 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D27 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13511 0.00000 0.00000 0.00000 0.00000 -3.13511 D30 1.17440 0.00000 0.00000 -0.00000 -0.00000 1.17440 D31 -1.31616 0.00000 0.00000 -0.00000 -0.00000 -1.31616 D32 -2.62173 0.00000 0.00000 0.00000 0.00000 -2.62173 D33 -2.99869 0.00000 0.00000 -0.00000 -0.00000 -2.99869 D34 0.79393 0.00000 0.00000 -0.00000 -0.00000 0.79393 D35 -0.51163 0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 0.00000 0.00000 -0.00000 -0.00000 -0.90097 D37 2.89165 0.00000 0.00000 -0.00000 -0.00000 2.89165 D38 1.58608 0.00000 0.00000 -0.00000 -0.00000 1.58608 D39 -0.03361 -0.00000 0.00000 0.00000 0.00000 -0.03361 D40 -2.58404 -0.00000 0.00000 0.00000 0.00000 -2.58404 D41 2.44633 -0.00000 0.00000 0.00000 0.00000 2.44633 D42 -0.10411 -0.00000 0.00000 0.00000 0.00000 -0.10410 D43 0.07994 0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 0.00000 0.00000 -0.00000 -0.00000 -2.39600 D46 0.19881 0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 0.00000 0.00000 -2.88748 D48 0.27080 0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26608 -0.00000 0.00000 0.00000 0.00000 -0.26608 D50 2.89220 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 -0.00000 0.00000 0.00000 0.00000 2.29320 D52 -0.83171 -0.00000 0.00000 0.00000 0.00000 -0.83170 D53 0.04288 -0.00000 0.00000 -0.00000 -0.00000 0.04287 D54 3.07869 0.00000 0.00000 -0.00000 -0.00000 3.07869 D55 -2.52964 -0.00000 0.00000 -0.00000 -0.00000 -2.52965 D56 0.50617 0.00000 0.00000 -0.00000 -0.00000 0.50617 D57 1.20082 0.00000 0.00000 -0.00000 -0.00000 1.20082 D58 -2.04655 0.00000 0.00000 -0.00000 -0.00000 -2.04655 D59 -0.22919 0.00000 0.00000 -0.00000 -0.00000 -0.22919 D60 -2.56898 0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13068 0.00000 0.00000 0.00000 0.00000 3.13068 D64 -0.20536 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02780 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 0.00000 0.00000 -0.00000 -0.00000 0.48988 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69895 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 -0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06322 0.00000 0.00000 0.00003 0.00003 -0.06319 D76 3.06197 0.00000 0.00000 0.00003 0.00003 3.06200 D77 1.27097 0.00000 0.00000 0.00003 0.00003 1.27101 D78 -1.88702 0.00000 0.00000 0.00003 0.00003 -1.88699 D79 -2.67952 0.00000 0.00000 0.00003 0.00003 -2.67948 D80 0.44568 0.00000 0.00000 0.00003 0.00003 0.44570 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D82 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D83 -3.12179 -0.00000 0.00000 0.00000 0.00000 -3.12178 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95343 0.00000 0.00000 0.00003 0.00003 -2.95340 D86 0.18857 0.00000 0.00000 0.00003 0.00003 0.18859 D87 0.19850 0.00000 0.00000 0.00003 0.00003 0.19853 D88 -2.94268 0.00000 0.00000 0.00003 0.00003 -2.94266 D89 -3.13236 0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02159 0.00000 0.00000 0.00000 0.00000 0.02159 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D94 -0.00618 0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00686 -0.00000 0.00000 -0.00000 -0.00000 -0.00686 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12465 0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.707298D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708150 5.250718 7.303219 2 9 0 -1.091587 8.017551 3.885272 3 9 0 3.926367 9.708366 4.030397 4 8 0 3.114419 5.636632 4.849321 5 1 0 3.289014 5.419102 3.911982 6 7 0 5.231311 7.470075 0.931267 7 7 0 4.367595 6.040621 2.442198 8 7 0 4.965547 7.083300 3.066966 9 7 0 2.060534 7.508344 8.471414 10 7 0 -0.517527 9.401952 15.385836 11 6 0 4.550946 6.321908 1.164577 12 6 0 5.469486 7.922525 2.151263 13 6 0 4.957407 7.164324 4.517629 14 6 0 3.556743 6.923815 5.050507 15 6 0 2.444244 8.031716 4.946906 16 6 0 1.085436 7.559576 4.605777 17 6 0 0.142508 8.435657 4.209748 18 6 0 0.383125 9.855066 4.364008 19 6 0 1.672095 10.260706 4.334340 20 6 0 2.684726 9.396690 4.460500 21 6 0 3.107329 7.546306 6.302351 22 6 0 2.326295 6.878709 7.363706 23 6 0 1.051755 5.472429 8.871426 24 6 0 1.337766 6.723940 9.342317 25 6 0 0.940415 7.282697 10.649314 26 6 0 0.404862 6.470857 11.657067 27 6 0 0.026035 7.010870 12.875455 28 6 0 0.185180 8.382428 13.105077 29 6 0 0.725706 9.203177 12.109259 30 6 0 1.098938 8.652067 10.893489 31 6 0 -0.203420 8.946383 14.366478 32 1 0 4.180993 5.675219 0.382396 33 1 0 5.988407 8.832188 2.413346 34 1 0 0.853042 6.506365 4.692697 35 1 0 -0.451501 10.488834 4.658601 36 1 0 3.749389 8.320790 6.709090 37 1 0 0.490920 4.681417 9.347189 38 1 0 0.290029 5.404090 11.500406 39 1 0 -0.386378 6.375159 13.650516 40 1 0 0.849571 10.264970 12.289365 41 1 0 1.517985 9.281395 10.117644 42 1 0 5.348625 8.135661 4.806464 43 1 0 5.602514 6.381401 4.924222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213085 0.000000 3 F 5.958396 5.297149 0.000000 4 O 2.854494 4.928353 4.231893 0.000000 5 H 3.745393 5.093361 4.337975 0.977960 0.000000 6 N 7.611831 7.000351 4.039484 4.816003 4.106539 7 N 5.596974 5.982758 4.021122 2.743702 1.926107 8 N 5.649321 6.183149 2.983130 2.948951 2.508858 9 N 2.566268 5.588189 5.295664 4.211121 5.163575 10 N 9.354950 11.597805 12.197872 11.763793 12.728007 11 C 6.849223 6.489651 4.480081 4.013795 3.155276 12 C 6.915841 6.787010 3.016884 4.248666 3.757887 13 C 4.688184 6.141515 2.787937 2.416706 2.489205 14 C 3.360246 4.915384 2.988474 1.375851 1.905801 15 C 3.718601 3.691797 2.418230 2.488993 2.934357 16 C 3.604829 2.338439 3.608220 2.806030 3.149403 17 C 4.707933 1.342792 3.996191 4.132294 4.369070 18 C 5.620914 2.404252 3.561935 5.048830 5.322245 19 C 5.823703 3.587666 2.340769 4.871095 5.121908 20 C 5.120921 4.061213 1.350482 3.804452 4.060448 21 C 2.868652 4.867775 3.241466 2.399626 3.204976 22 C 1.742446 5.007831 4.655978 2.913079 3.869325 23 C 1.714434 5.994438 7.045717 4.523149 5.440979 24 C 2.542732 6.111834 6.619980 4.952347 5.915953 25 C 3.989324 7.100796 7.655706 6.409036 7.374316 26 C 4.705666 8.064267 9.002697 7.374485 8.331318 27 C 6.080910 9.115145 10.036141 8.708931 9.670812 28 C 6.766728 9.314937 9.904766 9.180269 10.145347 29 C 6.299615 8.505423 8.704450 8.434032 9.385367 30 C 4.983007 7.369947 7.497477 7.048900 7.999371 31 C 8.197663 10.559699 11.156627 10.608430 11.573042 32 H 7.361586 6.749576 5.444174 4.592656 3.649548 33 H 7.420133 7.277123 2.763070 4.940178 4.602367 34 H 3.020378 2.591756 4.487402 2.427920 2.779499 35 H 6.252676 2.667393 4.491046 6.024618 6.344373 36 H 3.734299 5.612571 3.021934 3.326655 4.056544 37 H 2.446133 6.592925 8.083365 5.293959 6.157514 38 H 4.432942 8.168801 9.356858 7.229674 8.159554 39 H 6.777875 9.927475 11.056976 9.500633 10.452827 40 H 7.123309 8.913347 8.831026 9.050155 9.980674 41 H 4.919706 6.873836 6.560273 6.602130 7.520910 42 H 5.273494 6.506833 2.257986 3.352411 3.524455 43 H 4.701503 6.969031 3.831069 2.598250 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179798 6.620286 6.150432 0.000000 10 N 15.675326 14.237301 13.681915 7.618490 0.000000 11 C 1.354849 1.321005 2.090621 7.810227 15.408449 12 C 1.322811 2.200085 1.340435 7.192830 14.600923 13 C 3.609778 2.432695 1.452947 4.913516 12.373351 14 C 4.480035 2.870678 2.438155 3.779274 11.382436 15 C 4.920217 3.733270 3.284910 3.583756 10.937134 16 C 5.540606 4.214365 4.201195 3.987052 11.053212 17 C 6.129983 5.168346 5.137755 4.764507 11.237184 18 C 6.401312 5.841177 5.510317 5.019122 11.067844 19 C 5.660083 5.353040 4.748575 4.984151 11.299003 20 C 4.759456 4.262487 3.534947 4.476929 11.384965 21 C 5.776301 4.330837 3.759663 2.408745 9.954531 22 C 7.082732 5.393565 5.046729 1.301571 8.877424 23 C 9.192682 7.256212 7.183622 2.307076 7.767969 24 C 9.298503 7.566930 7.257407 1.377009 6.865711 25 C 10.624845 8.980260 8.586818 2.459437 5.389942 26 C 11.804059 10.040029 9.744986 3.737113 4.831753 27 C 13.037231 11.342107 10.982280 4.876705 3.509237 28 C 13.209748 11.690750 11.193896 5.074624 2.595205 29 C 12.175862 10.803573 10.209465 4.229438 3.510142 30 C 10.849861 9.430170 8.869395 2.845913 4.832852 31 C 14.567796 13.096798 12.564564 6.476514 1.159869 32 H 2.150799 2.100267 3.131316 8.560894 16.157594 33 H 2.150605 3.228112 2.128866 7.340363 14.523681 34 H 5.852036 4.199256 4.459658 4.091540 11.162711 35 H 7.436414 6.922624 6.593585 5.452631 10.782358 36 H 6.025201 4.877266 4.034289 2.572563 9.729409 37 H 10.053639 8.034609 8.076665 3.349953 7.730826 38 H 11.848681 9.954037 9.787907 4.091133 5.633082 39 H 13.947636 12.179432 11.880913 5.839057 3.491420 40 H 12.490695 11.277780 10.588527 4.862321 3.493121 41 H 10.072695 8.805417 8.150421 2.479545 5.649044 42 H 3.933690 3.307774 2.068831 4.963560 12.162991 43 H 4.155321 2.793135 2.085135 5.137917 12.490956 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614088 1.517783 0.000000 15 C 4.654852 4.120635 2.693072 1.573478 0.000000 16 C 5.038199 5.037487 3.893091 2.590239 1.478392 17 C 5.759803 5.733878 4.989422 3.827472 2.450420 18 C 6.331690 5.873842 5.309214 4.374399 2.812932 19 C 5.818016 4.965188 4.518235 3.898671 2.437180 20 C 4.878542 3.906485 3.186189 2.687682 1.468869 21 C 5.475391 4.790915 2.598833 1.468531 1.585098 22 C 6.609712 6.175659 3.886448 2.620481 2.680346 23 C 8.506555 8.407135 6.088692 4.793840 4.887825 24 C 8.795543 8.379676 6.047590 4.835642 4.717436 25 C 10.194081 9.650841 7.331289 6.190364 5.944744 26 C 11.282932 10.868213 8.495772 7.333904 7.184818 27 C 12.573550 12.061118 9.705423 8.585062 8.351752 28 C 12.879487 12.170515 9.899605 8.852744 8.472433 29 C 11.946557 11.104287 8.927321 7.939536 7.458216 30 C 10.582899 9.801043 7.599524 6.570244 6.128339 31 C 14.275226 13.507096 11.260982 10.247776 9.827262 32 H 1.080222 3.136797 4.463228 4.872366 5.422557 33 H 3.150749 1.079561 2.876237 4.063188 4.429534 34 H 5.114308 5.456735 4.160453 2.759038 2.218837 35 H 7.388907 6.923205 6.350474 5.378565 3.808659 36 H 5.948079 4.887856 2.756669 2.177051 2.211845 37 H 9.280634 9.331251 7.031286 5.734901 5.865361 38 H 11.217271 10.980700 8.581493 7.387975 7.381966 39 H 13.426790 12.996857 10.610770 9.476781 9.301044 40 H 12.369673 11.384716 9.321384 8.419807 7.838502 41 H 9.905292 8.995783 6.904475 5.948999 5.399647 42 H 4.146001 2.666482 1.086265 2.176918 2.909632 43 H 3.904391 3.175227 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729347 2.348784 1.337109 0.000000 21 C 2.639430 3.736321 4.063106 3.647043 2.644792 22 C 3.099916 4.140104 4.651107 4.587258 3.859702 23 C 4.749008 5.598097 6.322293 6.625524 6.125577 24 C 4.816302 5.540927 5.958091 6.140058 5.726257 25 C 6.051613 6.590446 6.814156 7.020170 6.768530 26 C 7.167229 7.706609 8.040028 8.342131 8.096224 27 C 8.355296 8.782828 8.981186 9.285559 9.141786 28 C 8.586363 8.895590 8.866460 9.092011 9.055670 29 C 7.689802 7.958107 7.780182 7.903378 7.898020 30 C 6.381931 6.755293 6.677853 6.777807 6.667274 31 C 9.942619 10.175445 10.060773 10.290228 10.328241 32 H 5.565090 6.211120 6.910005 6.552795 5.720061 33 H 5.519550 6.128526 6.022504 4.935730 3.927316 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478508 4.389703 4.380085 3.703763 2.710576 37 H 5.578372 6.372520 7.184035 7.592911 7.136267 38 H 7.267372 7.897206 8.411185 8.766375 8.440125 39 H 9.239933 9.677472 9.946915 10.301744 10.149765 40 H 8.149374 8.314236 7.949646 7.997436 8.087820 41 H 5.790719 6.124576 5.892480 5.867657 5.777357 42 H 4.306615 5.248783 5.273359 4.272656 2.967531 43 H 4.679049 5.877253 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423901 0.000000 24 C 3.612344 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093677 4.721356 3.029047 2.508472 1.400524 27 C 7.279200 5.973947 4.410346 3.779687 2.421918 28 C 7.450847 6.309428 5.209880 4.270527 2.794738 29 C 6.491342 5.521350 4.950592 3.765263 2.421938 30 C 5.131753 4.136493 3.768430 2.486132 1.399973 31 C 8.829010 7.727455 6.621135 5.705849 4.230073 32 H 6.300762 7.323045 9.049690 9.458538 10.885538 33 H 5.007840 6.460124 8.795755 8.607195 9.783369 34 H 2.958762 3.073012 4.309326 4.679878 6.007629 35 H 4.901597 5.297805 6.721011 6.270016 6.935804 36 H 1.085128 2.129158 4.479519 3.911487 4.949074 37 H 4.931959 3.482944 1.080086 2.211125 2.943507 38 H 6.288565 4.840782 2.737962 2.738085 2.162528 39 H 8.220286 6.865576 5.071770 4.653483 3.404588 40 H 6.952189 6.157077 5.889961 4.632744 3.404698 41 H 4.482522 3.743052 4.034682 2.678467 2.147336 42 H 2.758338 4.153781 6.486896 6.217226 7.368769 43 H 3.079317 4.114852 6.092295 6.150200 7.438022 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386045 0.000000 31 C 3.720100 2.453978 1.435336 2.454437 3.720808 32 H 11.916812 13.233449 13.607429 12.724182 11.350937 33 H 11.054331 12.178785 12.173448 11.038314 9.790413 34 H 6.978866 8.239903 8.644870 7.892680 6.566150 35 H 8.115172 8.935378 8.728417 7.651865 6.682171 36 H 6.252246 7.321428 7.322296 6.251647 4.964256 37 H 2.923190 4.253367 5.283245 5.303817 4.304276 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146872 1.083943 2.157154 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610640 9.731585 9.776964 8.708719 7.441667 43 H 8.506162 9.732186 10.013890 9.130741 7.814747 31 32 33 34 35 31 C 0.000000 32 H 15.015930 0.000000 33 H 13.462137 4.166288 0.000000 34 H 10.032539 5.508608 6.080861 0.000000 35 H 9.832781 7.932012 7.018408 4.190829 0.000000 36 H 8.640119 6.871127 4.871155 3.968224 5.152901 37 H 6.623089 9.745347 9.773916 5.012571 7.523105 38 H 4.583198 11.782329 11.260463 6.919314 8.556564 39 H 2.675307 14.049691 13.151002 9.044108 9.888433 40 H 2.676166 13.188635 11.224805 8.475641 7.744124 41 H 4.596528 10.717797 8.918669 6.129681 5.927726 42 H 11.084961 5.195143 2.573224 4.783076 6.261050 43 H 11.377355 4.811195 3.529840 4.756753 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551776 0.000000 38 H 6.590221 2.280122 0.000000 39 H 8.311043 4.707126 2.454276 0.000000 40 H 6.582419 6.321479 4.956178 4.302434 0.000000 41 H 4.185709 4.775799 4.295742 4.955199 2.475999 42 H 2.492352 7.493149 8.823817 10.686762 8.987172 43 H 3.221965 6.970005 8.510219 10.583717 9.587382 41 42 43 41 H 0.000000 42 H 6.647943 0.000000 43 H 7.215606 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252965 0.0642919 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3162668588 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2821358341 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000001 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 105. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2448 2000. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001666 -0.000000199 0.000000096 2 9 -0.000000233 -0.000002494 -0.000000211 3 9 -0.000001203 0.000001163 -0.000000099 4 8 0.000001451 0.000000556 0.000000162 5 1 0.000001712 0.000000664 0.000000158 6 7 0.000000387 0.000001863 0.000000243 7 7 0.000001234 0.000001206 0.000000190 8 7 0.000000654 0.000001783 0.000000258 9 7 0.000000133 0.000000035 -0.000000029 10 7 -0.000001723 -0.000001475 -0.000000151 11 6 0.000001320 0.000001580 0.000000120 12 6 -0.000000093 0.000002292 -0.000000147 13 6 0.000000421 0.000001870 0.000000232 14 6 0.000000711 0.000001247 0.000000208 15 6 -0.000000460 -0.000000319 -0.000000059 16 6 0.000000266 -0.000000897 -0.000000037 17 6 -0.000000336 -0.000001617 -0.000000109 18 6 -0.000001687 -0.000001361 -0.000000247 19 6 -0.000002016 -0.000000242 -0.000000196 20 6 -0.000001029 -0.000000029 0.000000192 21 6 -0.000000078 0.000000690 -0.000000030 22 6 0.000000554 0.000000155 -0.000000013 23 6 0.000001266 -0.000000837 0.000000050 24 6 0.000000567 -0.000000487 0.000000010 25 6 -0.000000022 -0.000000787 -0.000000019 26 6 0.000000520 -0.000001111 0.000000073 27 6 0.000000078 -0.000001256 -0.000000113 28 6 -0.000000873 -0.000000980 -0.000000052 29 6 -0.000001392 -0.000000808 -0.000000083 30 6 -0.000000977 -0.000000365 -0.000000044 31 6 -0.000001297 -0.000001474 -0.000000470 32 1 0.000001730 0.000001130 0.000000269 33 1 -0.000000672 0.000002497 0.000000137 34 1 0.000000931 -0.000000938 -0.000000016 35 1 -0.000001931 -0.000002059 -0.000000293 36 1 -0.000000535 0.000001100 0.000000018 37 1 0.000001963 -0.000001064 0.000000074 38 1 0.000001309 -0.000001078 -0.000000004 39 1 0.000000512 -0.000001497 -0.000000102 40 1 -0.000002143 -0.000000715 -0.000000205 41 1 -0.000001335 -0.000000312 -0.000000099 42 1 -0.000000267 0.000002158 0.000000121 43 1 0.000000921 0.000002409 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002497 RMS 0.000001007 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 0.000000084 Search for a local minimum. Step number 55 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 55 DE= 4.09D-12 DEPred=-1.71D-11 R=-2.40D-01 Trust test=-2.40D-01 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00142 0.00177 0.00280 0.00936 0.01111 Eigenvalues --- 0.01241 0.01489 0.01525 0.01583 0.01800 Eigenvalues --- 0.01875 0.01904 0.01960 0.02049 0.02093 Eigenvalues --- 0.02098 0.02140 0.02153 0.02160 0.02192 Eigenvalues --- 0.02200 0.02212 0.02223 0.02248 0.02373 Eigenvalues --- 0.02449 0.02492 0.02530 0.02568 0.02625 Eigenvalues --- 0.02815 0.03320 0.04939 0.05213 0.05335 Eigenvalues --- 0.05713 0.05888 0.06551 0.06760 0.07218 Eigenvalues --- 0.07627 0.08274 0.09153 0.10033 0.12150 Eigenvalues --- 0.12985 0.15224 0.15842 0.15935 0.15983 Eigenvalues --- 0.15999 0.16003 0.16009 0.16026 0.16121 Eigenvalues --- 0.16719 0.17723 0.18251 0.20227 0.20794 Eigenvalues --- 0.22014 0.22537 0.22854 0.22954 0.23815 Eigenvalues --- 0.23939 0.24330 0.24416 0.24630 0.24932 Eigenvalues --- 0.25001 0.25134 0.25532 0.25988 0.28093 Eigenvalues --- 0.28913 0.30176 0.30624 0.30871 0.32314 Eigenvalues --- 0.32952 0.33352 0.34405 0.34776 0.35014 Eigenvalues --- 0.35111 0.35137 0.35262 0.35355 0.35412 Eigenvalues --- 0.35438 0.35490 0.35615 0.35669 0.35781 Eigenvalues --- 0.35983 0.36104 0.36566 0.40437 0.40975 Eigenvalues --- 0.42117 0.42546 0.44230 0.45817 0.46621 Eigenvalues --- 0.46737 0.47916 0.48360 0.49025 0.50250 Eigenvalues --- 0.50868 0.51428 0.51714 0.52433 0.53298 Eigenvalues --- 0.55372 0.56695 0.56977 0.58150 0.60992 Eigenvalues --- 0.64437 0.67866 1.28460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.49168795D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34334 0.65666 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 0.00000 -0.00000 3.29275 R2 3.23981 0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 -0.00000 0.00000 -0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 -0.00000 0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 -0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 0.00000 2.73613 R29 2.55419 0.00000 -0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 -0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 -0.00000 0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 -0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 -0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 -0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 -0.00000 -0.00000 -0.00000 -0.00000 2.04836 R43 2.64390 -0.00000 -0.00000 0.00000 -0.00000 2.64390 R44 2.71239 -0.00000 -0.00000 0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 -0.00000 0.00000 1.55404 A2 1.86592 -0.00000 -0.00000 0.00000 0.00000 1.86592 A3 1.79411 0.00000 -0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 -0.00000 0.00000 -0.00000 1.79353 A5 1.91005 -0.00000 -0.00000 0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 -0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 -0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 -0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12387 -0.00000 -0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 0.00000 -0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 -0.00000 -0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87610 0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 0.00000 0.00000 -0.00000 0.00000 1.90611 A21 1.97533 0.00000 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0.00000 3.14144 A77 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.13314 0.00000 0.00000 -0.00000 0.00000 3.13315 D3 -0.00817 -0.00000 -0.00000 -0.00000 -0.00000 -0.00817 D4 3.12271 -0.00000 0.00000 0.00000 0.00000 3.12271 D5 -0.84999 -0.00000 -0.00000 0.00000 0.00000 -0.84998 D6 1.68291 0.00000 -0.00000 0.00000 0.00000 1.68291 D7 2.90550 -0.00000 -0.00000 0.00000 0.00000 2.90550 D8 -0.00802 0.00000 -0.00000 -0.00000 -0.00000 -0.00802 D9 3.13431 0.00000 -0.00000 -0.00000 -0.00000 3.13431 D10 0.00710 0.00000 0.00000 0.00000 0.00000 0.00711 D11 -3.13171 -0.00000 -0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D13 3.11876 0.00000 -0.00000 -0.00000 -0.00000 3.11875 D14 0.00553 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 -0.00000 -0.00000 -0.00000 -0.00000 -3.13679 D16 -0.00427 -0.00000 -0.00000 -0.00000 -0.00000 -0.00427 D17 3.13467 0.00000 0.00000 0.00000 0.00000 3.13467 D18 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3.07869 -0.00000 0.00000 -0.00000 0.00000 3.07869 D55 -2.52965 0.00000 0.00000 -0.00000 0.00000 -2.52965 D56 0.50617 -0.00000 0.00000 -0.00000 0.00000 0.50617 D57 1.20082 -0.00000 0.00000 -0.00000 0.00000 1.20082 D58 -2.04655 -0.00000 0.00000 -0.00000 0.00000 -2.04655 D59 -0.22919 -0.00000 0.00000 -0.00000 -0.00000 -0.22919 D60 -2.56898 -0.00000 -0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 -0.00000 -0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 -0.00000 -0.00000 -0.00000 -0.00000 -0.05778 D63 3.13068 -0.00000 -0.00000 -0.00000 -0.00000 3.13068 D64 -0.20537 -0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02780 -0.00000 0.00000 -0.00000 0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 -0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 -0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 -0.00000 0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48988 D70 -2.47649 0.00000 0.00000 -0.00000 0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 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D90 0.02159 -0.00000 -0.00000 0.00000 -0.00000 0.02159 D91 0.00883 0.00000 -0.00000 0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13434 D94 -0.00618 -0.00000 0.00000 0.00000 0.00000 -0.00618 D95 -0.00686 0.00000 0.00000 -0.00000 0.00000 -0.00686 D96 3.13581 -0.00000 0.00000 -0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 -0.00000 0.00000 3.12465 D100 -0.01070 0.00000 0.00000 -0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 -0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.877281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708121 5.250732 7.303208 2 9 0 -1.091588 8.017526 3.885235 3 9 0 3.926354 9.708372 4.030394 4 8 0 3.114425 5.636635 4.849327 5 1 0 3.289027 5.419101 3.911991 6 7 0 5.231322 7.470075 0.931277 7 7 0 4.367615 6.040618 2.442210 8 7 0 4.965554 7.083306 3.066977 9 7 0 2.060528 7.508349 8.471415 10 7 0 -0.517485 9.401940 15.385859 11 6 0 4.550968 6.321903 1.164589 12 6 0 5.469488 7.922533 2.151272 13 6 0 4.957406 7.164336 4.517639 14 6 0 3.556739 6.923821 5.050510 15 6 0 2.444234 8.031714 4.946896 16 6 0 1.085432 7.559566 4.605758 17 6 0 0.142502 8.435640 4.209720 18 6 0 0.383109 9.855051 4.363978 19 6 0 1.672077 10.260698 4.334320 20 6 0 2.684712 9.396689 4.460489 21 6 0 3.107313 7.546315 6.302349 22 6 0 2.326279 6.878718 7.363702 23 6 0 1.051730 5.472440 8.871418 24 6 0 1.337755 6.723946 9.342315 25 6 0 0.940413 7.282699 10.649317 26 6 0 0.404840 6.470862 11.657061 27 6 0 0.026024 7.010871 12.875455 28 6 0 0.185201 8.382423 13.105090 29 6 0 0.725747 9.203170 12.109281 30 6 0 1.098967 8.652063 10.893507 31 6 0 -0.203388 8.946374 14.366497 32 1 0 4.181024 5.675206 0.382409 33 1 0 5.988400 8.832200 2.413353 34 1 0 0.853044 6.506353 4.692677 35 1 0 -0.451523 10.488814 4.658563 36 1 0 3.749366 8.320805 6.709088 37 1 0 0.490891 4.681431 9.347178 38 1 0 0.289982 5.404099 11.500390 39 1 0 -0.386406 6.375161 13.650508 40 1 0 0.849637 10.264958 12.289398 41 1 0 1.518030 9.281390 10.117668 42 1 0 5.348617 8.135676 4.806472 43 1 0 5.602514 6.381418 4.924239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213066 0.000000 3 F 5.958391 5.297148 0.000000 4 O 2.854496 4.928352 4.231893 0.000000 5 H 3.745393 5.093360 4.337977 0.977960 0.000000 6 N 7.611829 7.000340 4.039486 4.816002 4.106538 7 N 5.596976 5.982757 4.021126 2.743702 1.926107 8 N 5.649324 6.183145 2.983132 2.948951 2.508858 9 N 2.566268 5.588215 5.295665 4.211120 5.163576 10 N 9.354950 11.597869 12.197876 11.763792 12.728008 11 C 6.849222 6.489645 4.480085 4.013794 3.155275 12 C 6.915841 6.787001 3.016884 4.248665 3.757886 13 C 4.688191 6.141514 2.787937 2.416706 2.489205 14 C 3.360248 4.915385 2.988473 1.375851 1.905801 15 C 3.718593 3.691797 2.418230 2.488992 2.934357 16 C 3.604815 2.338439 3.608220 2.806029 3.149402 17 C 4.707916 1.342792 3.996191 4.132294 4.369070 18 C 5.620897 2.404251 3.561935 5.048830 5.322246 19 C 5.823690 3.587666 2.340769 4.871095 5.121909 20 C 5.120912 4.061213 1.350482 3.804452 4.060449 21 C 2.868652 4.867777 3.241464 2.399625 3.204976 22 C 1.742446 5.007838 4.655977 2.913078 3.869325 23 C 1.714434 5.994439 7.045714 4.523150 5.440980 24 C 2.542732 6.111856 6.619981 4.952347 5.915954 25 C 3.989325 7.100832 7.655708 6.409036 7.374317 26 C 4.705666 8.064289 9.002699 7.374485 8.331318 27 C 6.080910 9.115178 10.036144 8.708930 9.670812 28 C 6.766728 9.314992 9.904770 9.180268 10.145348 29 C 6.299616 8.505493 8.704455 8.434031 9.385369 30 C 4.983008 7.370010 7.497481 7.048900 7.999373 31 C 8.197663 10.559759 11.156632 10.608429 11.573043 32 H 7.361582 6.749570 5.444179 4.592655 3.649547 33 H 7.420135 7.277112 2.763066 4.940177 4.602366 34 H 3.020366 2.591756 4.487402 2.427919 2.779497 35 H 6.252657 2.667393 4.491046 6.024617 6.344373 36 H 3.734302 5.612572 3.021931 3.326654 4.056544 37 H 2.446133 6.592920 8.083362 5.293960 6.157515 38 H 4.432941 8.168802 9.356858 7.229674 8.159553 39 H 6.777875 9.927497 11.056978 9.500632 10.452826 40 H 7.123310 8.913432 8.831032 9.050154 9.980677 41 H 4.919707 6.873914 6.560278 6.602131 7.520913 42 H 5.273501 6.506833 2.257985 3.352411 3.524455 43 H 4.701516 6.969030 3.831069 2.598250 2.702392 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179797 6.620287 6.150430 0.000000 10 N 15.675325 14.237301 13.681909 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408451 12 C 1.322811 2.200085 1.340435 7.192828 14.600918 13 C 3.609778 2.432694 1.452947 4.913511 12.373338 14 C 4.480034 2.870679 2.438155 3.779274 11.382434 15 C 4.920213 3.733271 3.284909 3.583765 10.937150 16 C 5.540598 4.214364 4.201193 3.987071 11.053246 17 C 6.129975 5.168346 5.137752 4.764529 11.237233 18 C 6.401306 5.841179 5.510316 5.019141 11.067892 19 C 5.660080 5.353044 4.748576 4.984163 11.299034 20 C 4.759454 4.262490 3.534948 4.476936 11.384981 21 C 5.776300 4.330838 3.759663 2.408744 9.954530 22 C 7.082730 5.393565 5.046730 1.301571 8.877423 23 C 9.192680 7.256213 7.183624 2.307076 7.767969 24 C 9.298502 7.566931 7.257406 1.377009 6.865711 25 C 10.624844 8.980261 8.586816 2.459437 5.389942 26 C 11.804059 10.040029 9.744986 3.737114 4.831753 27 C 13.037230 11.342107 10.982279 4.876705 3.509237 28 C 13.209748 11.690751 11.193891 5.074624 2.595205 29 C 12.175862 10.803574 10.209459 4.229436 3.510142 30 C 10.849861 9.430171 8.869390 2.845912 4.832852 31 C 14.567796 13.096798 12.564559 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560895 16.157600 33 H 2.150605 3.228112 2.128866 7.340360 14.523672 34 H 5.852026 4.199252 4.459654 4.091560 11.162746 35 H 7.436409 6.922626 6.593584 5.452652 10.782418 36 H 6.025200 4.877267 4.034290 2.572558 9.729400 37 H 10.053637 8.034611 8.076667 3.349953 7.730828 38 H 11.848681 9.954038 9.787909 4.091135 5.633082 39 H 13.947635 12.179432 11.880912 5.839058 3.491421 40 H 12.490695 11.277781 10.588520 4.862319 3.493120 41 H 10.072695 8.805418 8.150414 2.479542 5.649043 42 H 3.933690 3.307774 2.068831 4.963555 12.162977 43 H 4.155322 2.793133 2.085135 5.137908 12.490934 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614086 1.517783 0.000000 15 C 4.654851 4.120631 2.693072 1.573477 0.000000 16 C 5.038194 5.037480 3.893091 2.590239 1.478392 17 C 5.759799 5.733870 4.989421 3.827472 2.450420 18 C 6.331689 5.873836 5.309214 4.374399 2.812932 19 C 5.818017 4.965184 4.518236 3.898670 2.437180 20 C 4.878543 3.906482 3.186189 2.687681 1.468869 21 C 5.475391 4.790913 2.598834 1.468531 1.585098 22 C 6.609712 6.175657 3.886448 2.620482 2.680348 23 C 8.506554 8.407134 6.088695 4.793841 4.887824 24 C 8.795544 8.379674 6.047588 4.835642 4.717442 25 C 10.194082 9.650839 7.331283 6.190363 5.944754 26 C 11.282932 10.868213 8.495770 7.333905 7.184824 27 C 12.573551 12.061117 9.705419 8.585062 8.351760 28 C 12.879489 12.170511 9.899596 8.852742 8.472447 29 C 11.946561 11.104282 8.927307 7.939534 7.458235 30 C 10.582902 9.801038 7.599511 6.570242 6.128357 31 C 14.275228 13.507091 11.260970 10.247775 9.827277 32 H 1.080222 3.136797 4.463228 4.872365 5.422556 33 H 3.150749 1.079561 2.876238 4.063186 4.429530 34 H 5.114301 5.456726 4.160452 2.759038 2.218837 35 H 7.388905 6.923199 6.350475 5.378565 3.808659 36 H 5.948079 4.887856 2.756670 2.177050 2.211846 37 H 9.280633 9.331251 7.031289 5.734902 5.865359 38 H 11.217270 10.980701 8.581497 7.387977 7.381967 39 H 13.426789 12.996857 10.610768 9.476781 9.301051 40 H 12.369678 11.384709 9.321366 8.419804 7.838524 41 H 9.905297 8.995776 6.904458 5.948996 5.399669 42 H 4.146002 2.666482 1.086265 2.176918 2.909633 43 H 3.904390 3.175229 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337109 0.000000 21 C 2.639432 3.736322 4.063106 3.647042 2.644791 22 C 3.099921 4.140108 4.651109 4.587258 3.859702 23 C 4.749008 5.598096 6.322289 6.625519 6.125573 24 C 4.816316 5.540944 5.958104 6.140066 5.726262 25 C 6.051635 6.590474 6.814181 7.020185 6.768539 26 C 7.167242 7.706625 8.040042 8.342140 8.096229 27 C 8.355315 8.782852 8.981208 9.285573 9.141794 28 C 8.586393 8.895632 8.866501 9.092037 9.055684 29 C 7.689842 7.958163 7.780236 7.903413 7.898039 30 C 6.381968 6.755344 6.677902 6.777839 6.667291 31 C 9.942651 10.175491 10.060818 10.290258 10.328257 32 H 5.565086 6.211116 6.910004 6.552797 5.720063 33 H 5.519542 6.128517 6.022496 4.935724 3.927311 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478509 4.389703 4.380084 3.703760 2.710574 37 H 5.578369 6.372515 7.184027 7.592903 7.136263 38 H 7.267374 7.897206 8.411184 8.766374 8.440125 39 H 9.239947 9.677489 9.946930 10.301753 10.149770 40 H 8.149421 8.314304 7.949714 7.997481 8.087843 41 H 5.790766 6.124641 5.892545 5.867700 5.777380 42 H 4.306615 5.248783 5.273359 4.272656 2.967531 43 H 4.679048 5.877252 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093678 4.721357 3.029046 2.508472 1.400524 27 C 7.279201 5.973948 4.410346 3.779687 2.421918 28 C 7.450846 6.309428 5.209880 4.270527 2.794738 29 C 6.491340 5.521350 4.950593 3.765263 2.421938 30 C 5.131751 4.136493 3.768432 2.486132 1.399973 31 C 8.829009 7.727455 6.621135 5.705849 4.230073 32 H 6.300761 7.323044 9.049689 9.458539 10.885541 33 H 5.007839 6.460122 8.795755 8.607192 9.783365 34 H 2.958765 3.073019 4.309330 4.679896 6.007654 35 H 4.901596 5.297807 6.721006 6.270030 6.935834 36 H 1.085128 2.129157 4.479519 3.911484 4.949069 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288567 4.840784 2.737960 2.738085 2.162528 39 H 8.220287 6.865577 5.071769 4.653483 3.404588 40 H 6.952186 6.157075 5.889962 4.632744 3.404698 41 H 4.482518 3.743051 4.034683 2.678467 2.147337 42 H 2.758339 4.153781 6.486898 6.217224 7.368763 43 H 3.079318 4.114851 6.092298 6.150195 7.438011 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454437 3.720807 32 H 11.916812 13.233451 13.607433 12.724190 11.350944 33 H 11.054330 12.178783 12.173441 11.038304 9.790404 34 H 6.978882 8.239924 8.644903 7.892721 6.566189 35 H 8.115188 8.935404 8.728466 7.651932 6.682230 36 H 6.252246 7.321426 7.322289 6.251634 4.964243 37 H 2.923188 4.253366 5.283247 5.303819 4.304279 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146872 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610639 9.731581 9.776953 8.708702 7.441651 43 H 8.506157 9.732178 10.013872 9.130716 7.814725 31 32 33 34 35 31 C 0.000000 32 H 15.015936 0.000000 33 H 13.462130 4.166288 0.000000 34 H 10.032574 5.508600 6.080852 0.000000 35 H 9.832837 7.932012 7.018401 4.190829 0.000000 36 H 8.640111 6.871127 4.871154 3.968227 5.152901 37 H 6.623090 9.745346 9.773916 5.012572 7.523095 38 H 4.583197 11.782326 11.260466 6.919317 8.556562 39 H 2.675307 14.049690 13.151002 9.044124 9.888451 40 H 2.676166 13.188645 11.224792 8.475688 7.744210 41 H 4.596527 10.717806 8.918658 6.129727 5.927803 42 H 11.084948 5.195144 2.573225 4.783075 6.261051 43 H 11.377334 4.811194 3.529843 4.756752 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590226 2.280117 0.000000 39 H 8.311043 4.707124 2.454276 0.000000 40 H 6.582402 6.321482 4.956178 4.302434 0.000000 41 H 4.185690 4.775803 4.295743 4.955199 2.475998 42 H 2.492353 7.493152 8.823822 10.686761 8.987149 43 H 3.221966 6.970010 8.510224 10.583712 9.587351 41 42 43 41 H 0.000000 42 H 6.647921 0.000000 43 H 7.215577 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252958 0.0642917 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3157954024 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2816643893 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 2247 2164. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1707 219. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001717 -0.000000315 0.000000128 2 9 -0.000000101 -0.000002475 -0.000000145 3 9 -0.000001440 0.000001089 -0.000000021 4 8 0.000001484 0.000000498 0.000000140 5 1 0.000001691 0.000000689 0.000000178 6 7 0.000000373 0.000001923 0.000000132 7 7 0.000001317 0.000001424 0.000000224 8 7 0.000000564 0.000001770 0.000000137 9 7 -0.000000075 0.000000064 0.000000018 10 7 -0.000001804 -0.000001440 -0.000000112 11 6 0.000001180 0.000001444 0.000000174 12 6 0.000000021 0.000002122 0.000000209 13 6 0.000000465 0.000001885 0.000000122 14 6 0.000000663 0.000001011 0.000000074 15 6 -0.000000172 0.000000064 -0.000000006 16 6 0.000000135 -0.000000927 -0.000000072 17 6 -0.000000625 -0.000001598 -0.000000175 18 6 -0.000001469 -0.000001384 -0.000000200 19 6 -0.000001723 -0.000000562 -0.000000123 20 6 -0.000001179 0.000000379 -0.000000122 21 6 0.000000003 0.000000663 0.000000059 22 6 0.000000503 0.000000093 0.000000020 23 6 0.000001437 -0.000000715 0.000000068 24 6 0.000000505 -0.000000517 -0.000000023 25 6 0.000000050 -0.000000705 -0.000000055 26 6 0.000000594 -0.000001059 0.000000052 27 6 0.000000175 -0.000001044 -0.000000016 28 6 -0.000000953 -0.000001030 0.000000039 29 6 -0.000001567 -0.000000881 -0.000000017 30 6 -0.000001006 -0.000000488 -0.000000083 31 6 -0.000001181 -0.000001557 -0.000000667 32 1 0.000001690 0.000001136 0.000000194 33 1 -0.000000652 0.000002526 0.000000115 34 1 0.000000887 -0.000001090 -0.000000000 35 1 -0.000002002 -0.000001999 -0.000000260 36 1 -0.000000505 0.000001147 0.000000043 37 1 0.000001989 -0.000001076 0.000000064 38 1 0.000001404 -0.000001141 0.000000024 39 1 0.000000593 -0.000001507 -0.000000091 40 1 -0.000002248 -0.000000694 -0.000000251 41 1 -0.000001410 -0.000000295 -0.000000147 42 1 -0.000000286 0.000002186 0.000000135 43 1 0.000000958 0.000002386 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002526 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000085 Search for a local minimum. Step number 56 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 56 DE= 0.00D+00 DEPred=-3.88D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00163 0.00220 0.00474 0.00931 0.01095 Eigenvalues --- 0.01224 0.01497 0.01506 0.01572 0.01802 Eigenvalues --- 0.01876 0.01908 0.01932 0.02038 0.02089 Eigenvalues --- 0.02098 0.02132 0.02153 0.02161 0.02192 Eigenvalues --- 0.02201 0.02212 0.02225 0.02242 0.02352 Eigenvalues --- 0.02462 0.02496 0.02530 0.02573 0.02627 Eigenvalues --- 0.02843 0.03330 0.04538 0.05228 0.05335 Eigenvalues --- 0.05603 0.05811 0.06528 0.06649 0.07185 Eigenvalues --- 0.07590 0.08270 0.09088 0.09984 0.12157 Eigenvalues --- 0.12996 0.14755 0.15818 0.15876 0.15947 Eigenvalues --- 0.15994 0.16001 0.16008 0.16019 0.16120 Eigenvalues --- 0.16670 0.17652 0.18199 0.20246 0.20799 Eigenvalues --- 0.22008 0.22206 0.22841 0.22953 0.23817 Eigenvalues --- 0.23931 0.24303 0.24375 0.24507 0.24934 Eigenvalues --- 0.25002 0.25138 0.25481 0.25988 0.28055 Eigenvalues --- 0.29019 0.29576 0.30418 0.30798 0.32279 Eigenvalues --- 0.33142 0.33459 0.34295 0.34753 0.34990 Eigenvalues --- 0.35078 0.35142 0.35251 0.35357 0.35413 Eigenvalues --- 0.35439 0.35459 0.35622 0.35694 0.35777 Eigenvalues --- 0.35984 0.36109 0.36642 0.40285 0.40868 Eigenvalues --- 0.42120 0.42547 0.44134 0.45803 0.46433 Eigenvalues --- 0.46635 0.47822 0.48453 0.48804 0.50196 Eigenvalues --- 0.50476 0.51080 0.51671 0.52388 0.53280 Eigenvalues --- 0.55355 0.56677 0.56955 0.58030 0.61012 Eigenvalues --- 0.64435 0.68237 1.28370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.74671971D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63143081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53305 R12 2.74567 -0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19183 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A12 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00737 -0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 -0.00000 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2.10230 A63 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.13315 -0.00000 0.00000 -0.00001 -0.00001 3.13314 D3 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12271 -0.00000 0.00000 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D23 2.27306 0.00000 0.00000 0.00002 0.00002 2.27308 D24 0.12056 0.00000 0.00000 0.00002 0.00002 0.12058 D25 -1.95257 0.00000 0.00000 0.00002 0.00002 -1.95255 D26 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D27 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13511 0.00000 0.00000 0.00000 0.00000 -3.13511 D30 1.17440 0.00000 0.00000 0.00000 0.00000 1.17441 D31 -1.31616 0.00000 0.00000 -0.00000 -0.00000 -1.31616 D32 -2.62173 0.00000 0.00000 0.00000 0.00000 -2.62173 D33 -2.99869 0.00000 0.00000 0.00000 0.00000 -2.99869 D34 0.79393 0.00000 0.00000 -0.00000 -0.00000 0.79393 D35 -0.51163 0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 0.00000 0.00000 0.00000 0.00000 -0.90097 D37 2.89165 0.00000 0.00000 -0.00000 -0.00000 2.89165 D38 1.58608 0.00000 0.00000 0.00000 0.00000 1.58608 D39 -0.03361 -0.00000 0.00000 0.00001 0.00001 -0.03360 D40 -2.58404 -0.00000 0.00000 0.00001 0.00001 -2.58404 D41 2.44633 -0.00000 0.00000 0.00001 0.00001 2.44633 D42 -0.10411 -0.00000 0.00000 0.00001 0.00001 -0.10410 D43 0.07994 0.00000 0.00000 -0.00001 -0.00001 0.07993 D44 2.67474 0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 0.00000 0.00000 -0.00000 -0.00000 -2.39600 D46 0.19881 0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 0.00000 0.00000 -2.88748 D48 0.27080 0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26608 -0.00000 0.00000 0.00000 0.00000 -0.26608 D50 2.89221 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 -0.00000 0.00000 0.00000 0.00000 2.29320 D52 -0.83170 -0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04287 0.00000 0.00000 -0.00000 -0.00000 0.04287 D54 3.07869 0.00000 0.00000 -0.00000 -0.00000 3.07869 D55 -2.52965 0.00000 0.00000 -0.00000 -0.00000 -2.52965 D56 0.50617 0.00000 0.00000 -0.00000 -0.00000 0.50617 D57 1.20082 0.00000 0.00000 -0.00000 -0.00000 1.20082 D58 -2.04655 0.00000 0.00000 -0.00000 -0.00000 -2.04655 D59 -0.22919 0.00000 0.00000 0.00000 0.00000 -0.22919 D60 -2.56898 0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13068 0.00000 0.00000 0.00000 0.00000 3.13068 D64 -0.20537 0.00000 0.00000 0.00000 0.00000 -0.20536 D65 -0.02780 0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69895 D73 2.78065 0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 0.00000 0.00000 0.00000 0.00000 -0.25187 D75 -0.06321 0.00000 0.00000 0.00005 0.00005 -0.06316 D76 3.06198 0.00000 0.00000 0.00005 0.00005 3.06202 D77 1.27099 0.00000 0.00000 0.00005 0.00005 1.27103 D78 -1.88701 0.00000 0.00000 0.00005 0.00005 -1.88697 D79 -2.67951 0.00000 0.00000 0.00005 0.00005 -2.67946 D80 0.44568 0.00000 0.00000 0.00004 0.00004 0.44573 D81 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D82 3.13962 -0.00000 0.00000 -0.00001 -0.00001 3.13962 D83 -3.12179 0.00000 0.00000 0.00000 0.00000 -3.12178 D84 0.00988 -0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95342 0.00000 0.00000 0.00003 0.00003 -2.95339 D86 0.18858 0.00000 0.00000 0.00003 0.00003 0.18861 D87 0.19851 0.00000 0.00000 0.00003 0.00003 0.19855 D88 -2.94267 0.00000 0.00000 0.00004 0.00004 -2.94264 D89 -3.13236 0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02159 0.00000 0.00000 0.00000 0.00000 0.02159 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12040 D93 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D94 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00686 -0.00000 0.00000 -0.00000 -0.00000 -0.00686 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12465 0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-5.629869D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708192 5.250697 7.303234 2 9 0 -1.091586 8.017581 3.885326 3 9 0 3.926384 9.708358 4.030401 4 8 0 3.114414 5.636626 4.849313 5 1 0 3.288994 5.419104 3.911969 6 7 0 5.231297 7.470080 0.931254 7 7 0 4.367562 6.040631 2.442178 8 7 0 4.965536 7.083294 3.066951 9 7 0 2.060547 7.508336 8.471414 10 7 0 -0.517589 9.401972 15.385801 11 6 0 4.550911 6.321925 1.164558 12 6 0 5.469488 7.922516 2.151252 13 6 0 4.957410 7.164306 4.517615 14 6 0 3.556748 6.923805 5.050503 15 6 0 2.444257 8.031715 4.946919 16 6 0 1.085441 7.559587 4.605804 17 6 0 0.142517 8.435677 4.209788 18 6 0 0.383146 9.855083 4.364050 19 6 0 1.672119 10.260713 4.334369 20 6 0 2.684745 9.396689 4.460516 21 6 0 3.107351 7.546293 6.302355 22 6 0 2.326319 6.878696 7.363711 23 6 0 1.051790 5.472412 8.871438 24 6 0 1.337785 6.723931 9.342320 25 6 0 0.940419 7.282694 10.649310 26 6 0 0.404890 6.470852 11.657074 27 6 0 0.026047 7.010871 12.875455 28 6 0 0.185151 8.382438 13.105057 29 6 0 0.725653 9.203188 12.109228 30 6 0 1.098901 8.652072 10.893466 31 6 0 -0.203467 8.946398 14.366450 32 1 0 4.180941 5.675248 0.382374 33 1 0 5.988427 8.832167 2.413339 34 1 0 0.853040 6.506378 4.692724 35 1 0 -0.451471 10.488857 4.658655 36 1 0 3.749420 8.320770 6.709092 37 1 0 0.490962 4.681398 9.347204 38 1 0 0.290090 5.404079 11.500429 39 1 0 -0.386347 6.375158 13.650525 40 1 0 0.849485 10.264987 12.289318 41 1 0 1.517930 9.281401 10.117611 42 1 0 5.348638 8.135638 4.806453 43 1 0 5.602514 6.381375 4.924196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213109 0.000000 3 F 5.958401 5.297150 0.000000 4 O 2.854493 4.928352 4.231892 0.000000 5 H 3.745393 5.093356 4.337970 0.977961 0.000000 6 N 7.611836 7.000368 4.039480 4.816008 4.106544 7 N 5.596973 5.982751 4.021108 2.743702 1.926108 8 N 5.649318 6.183152 2.983125 2.948952 2.508860 9 N 2.566268 5.588155 5.295662 4.211122 5.163575 10 N 9.354949 11.597713 12.197863 11.763794 12.728005 11 C 6.849228 6.489654 4.480069 4.013798 3.155280 12 C 6.915843 6.787028 3.016887 4.248670 3.757892 13 C 4.688175 6.141516 2.787936 2.416705 2.489206 14 C 3.360244 4.915384 2.988473 1.375851 1.905801 15 C 3.718611 3.691797 2.418230 2.488993 2.934354 16 C 3.604846 2.338439 3.608221 2.806030 3.149399 17 C 4.707955 1.342792 3.996191 4.132294 4.369065 18 C 5.620935 2.404252 3.561935 5.048830 5.322240 19 C 5.823720 3.587666 2.340769 4.871094 5.121902 20 C 5.120932 4.061214 1.350482 3.804452 4.060444 21 C 2.868651 4.867773 3.241468 2.399627 3.204976 22 C 1.742446 5.007824 4.655980 2.913079 3.869325 23 C 1.714434 5.994436 7.045719 4.523148 5.440979 24 C 2.542733 6.111805 6.619979 4.952348 5.915952 25 C 3.989324 7.100745 7.655703 6.409037 7.374315 26 C 4.705667 8.064235 9.002694 7.374488 8.331319 27 C 6.080911 9.115097 10.036137 8.708933 9.670813 28 C 6.766727 9.314860 9.904760 9.180271 10.145346 29 C 6.299615 8.505327 8.704442 8.434033 9.385364 30 C 4.983006 7.369861 7.497470 7.048900 7.999368 31 C 8.197662 10.559613 11.156619 10.608432 11.573040 32 H 7.361592 6.749574 5.444160 4.592659 3.649552 33 H 7.420135 7.277148 2.763083 4.940182 4.602372 34 H 3.020394 2.591756 4.487403 2.427921 2.779499 35 H 6.252700 2.667393 4.491046 6.024618 6.344368 36 H 3.734295 5.612568 3.021937 3.326655 4.056544 37 H 2.446133 6.592928 8.083368 5.293958 6.157513 38 H 4.432943 8.168796 9.356856 7.229677 8.159557 39 H 6.777876 9.927438 11.056972 9.500636 10.452829 40 H 7.123308 8.913231 8.831017 9.050155 9.980669 41 H 4.919705 6.873733 6.560264 6.602129 7.520904 42 H 5.273485 6.506835 2.257988 3.352410 3.524456 43 H 4.701488 6.969032 3.831070 2.598250 2.702396 6 7 8 9 10 6 N 0.000000 7 N 2.252166 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179800 6.620284 6.150434 0.000000 10 N 15.675326 14.237299 13.681922 7.618490 0.000000 11 C 1.354849 1.321005 2.090621 7.810226 15.408444 12 C 1.322811 2.200084 1.340435 7.192835 14.600931 13 C 3.609778 2.432695 1.452947 4.913522 12.373368 14 C 4.480039 2.870676 2.438155 3.779275 11.382439 15 C 4.920223 3.733262 3.284910 3.583744 10.937110 16 C 5.540618 4.214359 4.201198 3.987028 11.053164 17 C 6.129996 5.168336 5.137756 4.764478 11.237114 18 C 6.401320 5.841165 5.510316 5.019096 11.067774 19 C 5.660086 5.353026 4.748572 4.984134 11.298956 20 C 4.759458 4.262475 3.534944 4.476919 11.384939 21 C 5.776304 4.330834 3.759663 2.408745 9.954533 22 C 7.082736 5.393563 5.046730 1.301570 8.877424 23 C 9.192686 7.256211 7.183621 2.307075 7.767968 24 C 9.298505 7.566928 7.257408 1.377009 6.865711 25 C 10.624846 8.980259 8.586821 2.459438 5.389942 26 C 11.804062 10.040029 9.744988 3.737112 4.831753 27 C 13.037233 11.342107 10.982283 4.876704 3.509236 28 C 13.209749 11.690749 11.193901 5.074624 2.595205 29 C 12.175861 10.803570 10.209473 4.229439 3.510142 30 C 10.849861 9.430167 8.869401 2.845915 4.832852 31 C 14.567796 13.096796 12.564571 6.476514 1.159869 32 H 2.150799 2.100268 3.131316 8.560891 16.157583 33 H 2.150605 3.228112 2.128866 7.340371 14.523695 34 H 5.852052 4.199255 4.459663 4.091514 11.162661 35 H 7.436422 6.922612 6.593584 5.452601 10.782270 36 H 6.025201 4.877263 4.034288 2.572570 9.729421 37 H 10.053643 8.034608 8.076664 3.349953 7.730824 38 H 11.848685 9.954039 9.787906 4.091130 5.633082 39 H 13.947639 12.179433 11.880915 5.839056 3.491419 40 H 12.490693 11.277776 10.588537 4.862323 3.493121 41 H 10.072693 8.805412 8.150428 2.479548 5.649044 42 H 3.933688 3.307773 2.068831 4.963566 12.163011 43 H 4.155318 2.793140 2.085136 5.137930 12.490990 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537081 0.000000 14 C 4.056007 3.614091 1.517783 0.000000 15 C 4.654850 4.120644 2.693072 1.573477 0.000000 16 C 5.038200 5.037501 3.893092 2.590238 1.478392 17 C 5.759802 5.733893 4.989423 3.827471 2.450420 18 C 6.331684 5.873855 5.309214 4.374398 2.812932 19 C 5.818006 4.965197 4.518235 3.898670 2.437180 20 C 4.878534 3.906492 3.186189 2.687681 1.468870 21 C 5.475391 4.790918 2.598833 1.468531 1.585098 22 C 6.609713 6.175663 3.886448 2.620481 2.680344 23 C 8.506557 8.407138 6.088690 4.793839 4.887826 24 C 8.795543 8.379680 6.047594 4.835642 4.717428 25 C 10.194079 9.650846 7.331297 6.190365 5.944730 26 C 11.282933 10.868217 8.495775 7.333904 7.184809 27 C 12.573550 12.061123 9.705430 8.585063 8.351739 28 C 12.879483 12.170522 9.899619 8.852746 8.472412 29 C 11.946551 11.104296 8.927340 7.939539 7.458191 30 C 10.582893 9.801051 7.599541 6.570246 6.128315 31 C 14.275221 13.507103 11.260997 10.247779 9.827240 32 H 1.080222 3.136797 4.463229 4.872366 5.422553 33 H 3.150749 1.079561 2.876236 4.063194 4.429548 34 H 5.114316 5.456750 4.160455 2.759038 2.218838 35 H 7.388901 6.923217 6.350474 5.378565 3.808659 36 H 5.948078 4.887857 2.756668 2.177051 2.211845 37 H 9.280637 9.331254 7.031282 5.734900 5.865364 38 H 11.217275 10.980701 8.581490 7.387974 7.381964 39 H 13.426791 12.996861 10.610774 9.476781 9.301034 40 H 12.369664 11.384726 9.321408 8.419811 7.838471 41 H 9.905284 8.995792 6.904497 5.949002 5.399616 42 H 4.146001 2.666480 1.086265 2.176917 2.909632 43 H 3.904393 3.175221 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440047 2.729347 2.348784 1.337109 0.000000 21 C 2.639428 3.736319 4.063106 3.647045 2.644794 22 C 3.099910 4.140098 4.651104 4.587257 3.859702 23 C 4.749006 5.598097 6.322297 6.625528 6.125580 24 C 4.816283 5.540904 5.958072 6.140047 5.726251 25 C 6.051583 6.590406 6.814120 7.020147 6.768517 26 C 7.167210 7.706585 8.040005 8.342117 8.096216 27 C 8.355270 8.782791 8.981151 9.285536 9.141773 28 C 8.586321 8.895530 8.866402 9.091972 9.055648 29 C 7.689749 7.958032 7.780106 7.903327 7.897992 30 C 6.381881 6.755224 6.677785 6.777762 6.667249 31 C 9.942572 10.175378 10.060707 10.290185 10.328217 32 H 5.565089 6.211114 6.909994 6.552781 5.720050 33 H 5.519568 6.128548 6.022525 4.935749 3.927332 34 H 1.082042 2.111934 3.397448 3.859319 3.429718 35 H 3.308400 2.183998 1.088598 2.160288 3.326851 36 H 3.478506 4.389701 4.380085 3.703764 2.710578 37 H 5.578374 6.372525 7.184043 7.592918 7.136272 38 H 7.267369 7.897202 8.411183 8.766374 8.440123 39 H 9.239914 9.677445 9.946889 10.301727 10.149755 40 H 8.149310 8.314144 7.949551 7.997372 8.087785 41 H 5.790657 6.124491 5.892394 5.867599 5.777325 42 H 4.306616 5.248784 5.273359 4.272657 2.967532 43 H 4.679049 5.877253 6.294618 5.553842 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423901 0.000000 24 C 3.612344 2.217215 1.367414 0.000000 25 C 4.864267 3.588745 2.539755 1.475920 0.000000 26 C 6.093675 4.721355 3.029048 2.508472 1.400524 27 C 7.279200 5.973947 4.410347 3.779687 2.421918 28 C 7.450848 6.309428 5.209879 4.270527 2.794738 29 C 6.491345 5.521351 4.950590 3.765263 2.421938 30 C 5.131756 4.136494 3.768429 2.486131 1.399973 31 C 8.829011 7.727455 6.621134 5.705848 4.230073 32 H 6.300761 7.323045 9.049693 9.458536 10.885534 33 H 5.007846 6.460130 8.795759 8.607201 9.783378 34 H 2.958759 3.073003 4.309320 4.679856 6.007597 35 H 4.901596 5.297802 6.721016 6.269993 6.935761 36 H 1.085128 2.129159 4.479519 3.911492 4.949081 37 H 4.931959 3.482944 1.080086 2.211125 2.943507 38 H 6.288561 4.840780 2.737965 2.738085 2.162527 39 H 8.220284 6.865576 5.071771 4.653483 3.404588 40 H 6.952193 6.157078 5.889959 4.632744 3.404698 41 H 4.482526 3.743054 4.034679 2.678467 2.147336 42 H 2.758337 4.153780 6.486893 6.217230 7.368778 43 H 3.079317 4.114853 6.092292 6.150209 7.438040 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386045 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916813 13.233447 13.607420 12.724169 11.350926 33 H 11.054336 12.178792 12.173459 11.038330 9.790427 34 H 6.978845 8.239874 8.644826 7.892626 6.566099 35 H 8.115145 8.935335 8.728344 7.651771 6.682088 36 H 6.252248 7.321432 7.322307 6.251663 4.964272 37 H 2.923192 4.253369 5.283244 5.303814 4.304273 38 H 1.084307 2.131243 3.384740 3.872155 3.401769 39 H 2.146872 1.083943 2.157154 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610643 9.731592 9.776980 8.708742 7.441687 43 H 8.506171 9.732202 10.013918 9.130777 7.814779 31 32 33 34 35 31 C 0.000000 32 H 15.015920 0.000000 33 H 13.462150 4.166288 0.000000 34 H 10.032492 5.508613 6.080879 0.000000 35 H 9.832699 7.932002 7.018429 4.190829 0.000000 36 H 8.640131 6.871125 4.871158 3.968221 5.152900 37 H 6.623087 9.745352 9.773919 5.012568 7.523115 38 H 4.583198 11.782335 11.260464 6.919308 8.556561 39 H 2.675307 14.049691 13.151007 9.044086 9.888401 40 H 2.676166 13.188618 11.224824 8.475577 7.744006 41 H 4.596528 10.717781 8.918687 6.129620 5.927621 42 H 11.084979 5.195143 2.573223 4.783077 6.261050 43 H 11.377386 4.811199 3.529832 4.756754 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551775 0.000000 38 H 6.590216 2.280130 0.000000 39 H 8.311044 4.707129 2.454277 0.000000 40 H 6.582441 6.321475 4.956178 4.302433 0.000000 41 H 4.185733 4.775795 4.295742 4.955199 2.475999 42 H 2.492350 7.493145 8.823811 10.686765 8.987201 43 H 3.221965 6.969999 8.510217 10.583728 9.587426 41 42 43 41 H 0.000000 42 H 6.647970 0.000000 43 H 7.215646 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252976 0.0642921 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3170580425 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2829269971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000018 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3336 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3336 361. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001681 -0.000000240 0.000000142 2 9 -0.000000072 -0.000002416 -0.000000180 3 9 -0.000001262 0.000001085 -0.000000089 4 8 0.000001420 0.000000564 0.000000023 5 1 0.000001708 0.000000695 0.000000315 6 7 0.000000533 0.000001939 0.000000291 7 7 0.000001227 0.000001174 0.000000235 8 7 0.000000839 0.000001765 0.000000185 9 7 0.000000163 0.000000138 0.000000060 10 7 -0.000001723 -0.000001432 -0.000000099 11 6 0.000001278 0.000001556 0.000000166 12 6 -0.000000338 0.000002444 -0.000000306 13 6 0.000000533 0.000001931 0.000000116 14 6 0.000000702 0.000001048 0.000000394 15 6 -0.000000347 -0.000000053 -0.000000239 16 6 0.000000192 -0.000000871 -0.000000062 17 6 -0.000000619 -0.000001776 -0.000000139 18 6 -0.000001645 -0.000001213 -0.000000252 19 6 -0.000001794 -0.000000379 -0.000000143 20 6 -0.000001166 -0.000000055 0.000000212 21 6 0.000000064 0.000000804 -0.000000103 22 6 0.000000460 0.000000128 -0.000000038 23 6 0.000001154 -0.000000854 0.000000053 24 6 0.000000601 -0.000000566 0.000000030 25 6 -0.000000038 -0.000000816 -0.000000092 26 6 0.000000513 -0.000001217 0.000000095 27 6 -0.000000004 -0.000001550 -0.000000092 28 6 -0.000000853 -0.000000966 -0.000000041 29 6 -0.000001252 -0.000000625 -0.000000336 30 6 -0.000000976 -0.000000255 -0.000000042 31 6 -0.000001357 -0.000001486 -0.000000391 32 1 0.000001720 0.000001118 0.000000322 33 1 -0.000000655 0.000002406 0.000000167 34 1 0.000000961 -0.000000997 -0.000000007 35 1 -0.000002001 -0.000002094 -0.000000303 36 1 -0.000000559 0.000001023 0.000000034 37 1 0.000001994 -0.000001004 0.000000067 38 1 0.000001331 -0.000001020 0.000000021 39 1 0.000000537 -0.000001494 -0.000000124 40 1 -0.000002142 -0.000000699 -0.000000206 41 1 -0.000001363 -0.000000336 -0.000000026 42 1 -0.000000240 0.000002126 0.000000138 43 1 0.000000795 0.000002472 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002472 RMS 0.000001010 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 0.000000095 Search for a local minimum. Step number 57 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 57 DE= 2.05D-11 DEPred=-5.63D-11 R=-3.63D-01 Trust test=-3.63D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00156 0.00188 0.00272 0.00950 0.01108 Eigenvalues --- 0.01239 0.01493 0.01524 0.01583 0.01801 Eigenvalues --- 0.01876 0.01905 0.01960 0.02042 0.02093 Eigenvalues --- 0.02098 0.02145 0.02154 0.02160 0.02192 Eigenvalues --- 0.02202 0.02212 0.02223 0.02252 0.02373 Eigenvalues --- 0.02453 0.02493 0.02531 0.02571 0.02628 Eigenvalues --- 0.02821 0.03320 0.04925 0.05274 0.05305 Eigenvalues --- 0.05688 0.05887 0.06545 0.06808 0.07224 Eigenvalues --- 0.07642 0.08280 0.09139 0.10027 0.12149 Eigenvalues --- 0.12983 0.15143 0.15834 0.15903 0.15963 Eigenvalues --- 0.15995 0.16001 0.16009 0.16025 0.16121 Eigenvalues --- 0.16718 0.17733 0.18262 0.20141 0.20795 Eigenvalues --- 0.22003 0.22438 0.22818 0.22955 0.23812 Eigenvalues --- 0.23947 0.24333 0.24418 0.24623 0.24929 Eigenvalues --- 0.25003 0.25140 0.25584 0.25990 0.28075 Eigenvalues --- 0.28783 0.30049 0.30581 0.30810 0.32305 Eigenvalues --- 0.32819 0.33366 0.34399 0.34773 0.34998 Eigenvalues --- 0.35114 0.35148 0.35255 0.35353 0.35408 Eigenvalues --- 0.35438 0.35458 0.35605 0.35662 0.35778 Eigenvalues --- 0.35980 0.36103 0.36481 0.40358 0.41016 Eigenvalues --- 0.42117 0.42544 0.44192 0.45820 0.46618 Eigenvalues --- 0.46740 0.47879 0.48324 0.49000 0.50274 Eigenvalues --- 0.50769 0.51249 0.51679 0.52444 0.53290 Eigenvalues --- 0.55354 0.56634 0.56911 0.58092 0.61019 Eigenvalues --- 0.64466 0.67804 1.28421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.66398735D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52468 0.47532 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53305 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 -0.00000 0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 -0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 -0.00000 0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 -0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 -0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 -0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 -0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 -0.00000 -0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 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0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13898 -0.00000 -0.00000 0.00000 -0.00000 -3.13898 D112 0.00152 0.00000 -0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.540646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708156 5.250716 7.303220 2 9 0 -1.091586 8.017560 3.885284 3 9 0 3.926372 9.708365 4.030399 4 8 0 3.114419 5.636631 4.849320 5 1 0 3.289013 5.419101 3.911981 6 7 0 5.231301 7.470076 0.931263 7 7 0 4.367593 6.040618 2.442195 8 7 0 4.965546 7.083298 3.066963 9 7 0 2.060539 7.508342 8.471414 10 7 0 -0.517542 9.401955 15.385828 11 6 0 4.550939 6.321908 1.164574 12 6 0 5.469481 7.922525 2.151259 13 6 0 4.957409 7.164319 4.517626 14 6 0 3.556745 6.923813 5.050507 15 6 0 2.444248 8.031715 4.946908 16 6 0 1.085438 7.559579 4.605782 17 6 0 0.142512 8.435663 4.209757 18 6 0 0.383132 9.855071 4.364019 19 6 0 1.672103 10.260708 4.334349 20 6 0 2.684732 9.396690 4.460505 21 6 0 3.107334 7.546304 6.302352 22 6 0 2.326300 6.878707 7.363707 23 6 0 1.051758 5.472427 8.871426 24 6 0 1.337770 6.723939 9.342317 25 6 0 0.940416 7.282697 10.649313 26 6 0 0.404871 6.470855 11.657069 27 6 0 0.026041 7.010869 12.875456 28 6 0 0.185174 8.382430 13.105072 29 6 0 0.725692 9.203180 12.109252 30 6 0 1.098927 8.652069 10.893484 31 6 0 -0.203432 8.946385 14.366472 32 1 0 4.180983 5.675219 0.382393 33 1 0 5.988402 8.832187 2.413341 34 1 0 0.853043 6.506368 4.692700 35 1 0 -0.451492 10.488839 4.658615 36 1 0 3.749396 8.320786 6.709091 37 1 0 0.490923 4.681416 9.347189 38 1 0 0.290048 5.404086 11.500412 39 1 0 -0.386367 6.375157 13.650519 40 1 0 0.849548 10.264974 12.289354 41 1 0 1.517969 9.281398 10.117636 42 1 0 5.348630 8.135655 4.806461 43 1 0 5.602515 6.381395 4.924217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213086 0.000000 3 F 5.958396 5.297149 0.000000 4 O 2.854494 4.928353 4.231893 0.000000 5 H 3.745393 5.093363 4.337975 0.977960 0.000000 6 N 7.611829 7.000348 4.039482 4.816002 4.106538 7 N 5.596974 5.982762 4.021123 2.743702 1.926107 8 N 5.649321 6.183150 2.983131 2.948951 2.508858 9 N 2.566268 5.588182 5.295663 4.211120 5.163575 10 N 9.354949 11.597783 12.197870 11.763792 12.728006 11 C 6.849222 6.489652 4.480081 4.013794 3.155275 12 C 6.915839 6.787007 3.016882 4.248665 3.757886 13 C 4.688183 6.141516 2.787937 2.416706 2.489204 14 C 3.360246 4.915385 2.988474 1.375851 1.905801 15 C 3.718602 3.691797 2.418230 2.488992 2.934358 16 C 3.604830 2.338439 3.608220 2.806029 3.149404 17 C 4.707934 1.342792 3.996191 4.132294 4.369072 18 C 5.620914 2.404251 3.561935 5.048830 5.322247 19 C 5.823703 3.587666 2.340770 4.871095 5.121909 20 C 5.120921 4.061214 1.350482 3.804452 4.060449 21 C 2.868652 4.867775 3.241466 2.399626 3.204976 22 C 1.742446 5.007829 4.655978 2.913078 3.869325 23 C 1.714434 5.994434 7.045717 4.523148 5.440979 24 C 2.542732 6.111827 6.619980 4.952347 5.915953 25 C 3.989324 7.100785 7.655705 6.409036 7.374316 26 C 4.705666 8.064262 9.002696 7.374485 8.331318 27 C 6.080910 9.115136 10.036140 8.708931 9.670812 28 C 6.766727 9.314920 9.904765 9.180269 10.145347 29 C 6.299615 8.505400 8.704449 8.434032 9.385367 30 C 4.983007 7.369926 7.497476 7.048900 7.999371 31 C 8.197662 10.559679 11.156626 10.608430 11.573041 32 H 7.361584 6.749577 5.444174 4.592655 3.649547 33 H 7.420132 7.277119 2.763065 4.940177 4.602366 34 H 3.020380 2.591757 4.487402 2.427919 2.779500 35 H 6.252676 2.667392 4.491046 6.024618 6.344375 36 H 3.734298 5.612569 3.021934 3.326655 4.056544 37 H 2.446133 6.592920 8.083365 5.293958 6.157514 38 H 4.432942 8.168802 9.356857 7.229673 8.159553 39 H 6.777875 9.927469 11.056975 9.500633 10.452826 40 H 7.123309 8.913319 8.831025 9.050155 9.980674 41 H 4.919706 6.873810 6.560271 6.602131 7.520910 42 H 5.273494 6.506834 2.257987 3.352411 3.524455 43 H 4.701502 6.969032 3.831070 2.598250 2.702392 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179797 6.620287 6.150433 0.000000 10 N 15.675324 14.237302 13.681917 7.618490 0.000000 11 C 1.354849 1.321005 2.090621 7.810226 15.408447 12 C 1.322811 2.200085 1.340435 7.192829 14.600924 13 C 3.609778 2.432694 1.452947 4.913517 12.373355 14 C 4.480034 2.870679 2.438155 3.779275 11.382437 15 C 4.920214 3.733271 3.284910 3.583754 10.937130 16 C 5.540602 4.214367 4.201195 3.987049 11.053202 17 C 6.129980 5.168349 5.137755 4.764501 11.237168 18 C 6.401310 5.841181 5.510318 5.019116 11.067827 19 C 5.660081 5.353044 4.748576 4.984146 11.298990 20 C 4.759454 4.262489 3.534948 4.476926 11.384958 21 C 5.776300 4.330837 3.759663 2.408745 9.954532 22 C 7.082730 5.393565 5.046730 1.301571 8.877423 23 C 9.192680 7.256212 7.183622 2.307076 7.767967 24 C 9.298501 7.566930 7.257407 1.377009 6.865710 25 C 10.624843 8.980261 8.586819 2.459438 5.389942 26 C 11.804057 10.040028 9.744987 3.737113 4.831753 27 C 13.037229 11.342107 10.982281 4.876704 3.509237 28 C 13.209747 11.690751 11.193897 5.074624 2.595205 29 C 12.175861 10.803574 10.209468 4.229439 3.510142 30 C 10.849860 9.430171 8.869398 2.845914 4.832852 31 C 14.567794 13.096798 12.564566 6.476514 1.159869 32 H 2.150799 2.100267 3.131316 8.560893 16.157591 33 H 2.150605 3.228112 2.128866 7.340362 14.523682 34 H 5.852032 4.199256 4.459658 4.091538 11.162702 35 H 7.436412 6.922628 6.593586 5.452623 10.782336 36 H 6.025200 4.877267 4.034290 2.572564 9.729412 37 H 10.053637 8.034609 8.076666 3.349953 7.730824 38 H 11.848679 9.954036 9.787906 4.091132 5.633082 39 H 13.947634 12.179432 11.880913 5.839056 3.491420 40 H 12.490694 11.277782 10.588532 4.862322 3.493120 41 H 10.072694 8.805419 8.150424 2.479547 5.649043 42 H 3.933690 3.307774 2.068831 4.963562 12.162997 43 H 4.155322 2.793133 2.085135 5.137919 12.490964 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614086 1.517783 0.000000 15 C 4.654851 4.120632 2.693072 1.573477 0.000000 16 C 5.038198 5.037483 3.893092 2.590239 1.478392 17 C 5.759803 5.733875 4.989423 3.827472 2.450420 18 C 6.331691 5.873840 5.309214 4.374399 2.812932 19 C 5.818017 4.965185 4.518236 3.898671 2.437180 20 C 4.878542 3.906482 3.186190 2.687681 1.468869 21 C 5.475391 4.790913 2.598834 1.468530 1.585098 22 C 6.609712 6.175658 3.886449 2.620481 2.680346 23 C 8.506554 8.407134 6.088693 4.793840 4.887824 24 C 8.795542 8.379675 6.047592 4.835642 4.717435 25 C 10.194080 9.650841 7.331291 6.190364 5.944742 26 C 11.282930 10.868212 8.495772 7.333904 7.184818 27 C 12.573549 12.061118 9.705425 8.585062 8.351750 28 C 12.879486 12.170515 9.899609 8.852744 8.472429 29 C 11.946556 11.104289 8.927327 7.939537 7.458212 30 C 10.582897 9.801044 7.599529 6.570245 6.128335 31 C 14.275224 13.507096 11.260986 10.247777 9.827258 32 H 1.080222 3.136797 4.463228 4.872365 5.422556 33 H 3.150749 1.079561 2.876237 4.063187 4.429531 34 H 5.114306 5.456731 4.160453 2.759038 2.218837 35 H 7.388908 6.923202 6.350475 5.378565 3.808659 36 H 5.948079 4.887856 2.756670 2.177050 2.211846 37 H 9.280632 9.331250 7.031287 5.734901 5.865361 38 H 11.217270 10.980698 8.581491 7.387974 7.381966 39 H 13.426788 12.996856 10.610770 9.476780 9.301043 40 H 12.369672 11.384719 9.321391 8.419809 7.838496 41 H 9.905291 8.995785 6.904483 5.949001 5.399641 42 H 4.146002 2.666482 1.086265 2.176918 2.909633 43 H 3.904390 3.175229 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384526 1.351617 0.000000 20 C 2.440046 2.729347 2.348784 1.337109 0.000000 21 C 2.639430 3.736320 4.063105 3.647042 2.644792 22 C 3.099915 4.140102 4.651104 4.587256 3.859701 23 C 4.749006 5.598094 6.322290 6.625521 6.125575 24 C 4.816298 5.540922 5.958084 6.140054 5.726255 25 C 6.051608 6.590437 6.814146 7.020163 6.768527 26 C 7.167227 7.706605 8.040023 8.342127 8.096222 27 C 8.355293 8.782821 8.981178 9.285552 9.141782 28 C 8.586355 8.895577 8.866446 9.092000 9.055665 29 C 7.689792 7.958090 7.780163 7.903364 7.898013 30 C 6.381921 6.755277 6.677835 6.777795 6.667268 31 C 9.942609 10.175429 10.060756 10.290217 10.328235 32 H 5.565090 6.211121 6.910006 6.552797 5.720062 33 H 5.519545 6.128521 6.022499 4.935725 3.927312 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478508 4.389702 4.380083 3.703761 2.710575 37 H 5.578370 6.372517 7.184031 7.592908 7.136266 38 H 7.267374 7.897207 8.411185 8.766374 8.440124 39 H 9.239931 9.677468 9.946909 10.301739 10.149762 40 H 8.149361 8.314214 7.949622 7.997419 8.087811 41 H 5.790706 6.124555 5.892458 5.867641 5.777349 42 H 4.306616 5.248784 5.273359 4.272657 2.967532 43 H 4.679049 5.877253 6.294618 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612344 2.217215 1.367414 0.000000 25 C 4.864267 3.588745 2.539755 1.475920 0.000000 26 C 6.093676 4.721355 3.029047 2.508472 1.400524 27 C 7.279200 5.973947 4.410346 3.779687 2.421918 28 C 7.450848 6.309428 5.209879 4.270527 2.794737 29 C 6.491344 5.521351 4.950591 3.765263 2.421938 30 C 5.131755 4.136494 3.768430 2.486132 1.399973 31 C 8.829010 7.727454 6.621133 5.705848 4.230073 32 H 6.300761 7.323043 9.049688 9.458536 10.885536 33 H 5.007839 6.460123 8.795754 8.607194 9.783369 34 H 2.958762 3.073011 4.309324 4.679876 6.007625 35 H 4.901595 5.297802 6.721007 6.270008 6.935793 36 H 1.085128 2.129158 4.479519 3.911488 4.949075 37 H 4.931959 3.482944 1.080086 2.211125 2.943506 38 H 6.288563 4.840781 2.737963 2.738085 2.162527 39 H 8.220285 6.865576 5.071770 4.653483 3.404588 40 H 6.952191 6.157077 5.889960 4.632744 3.404698 41 H 4.482524 3.743053 4.034681 2.678467 2.147337 42 H 2.758339 4.153782 6.486897 6.217228 7.368773 43 H 3.079317 4.114853 6.092296 6.150202 7.438026 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916810 13.233447 13.607426 12.724180 11.350935 33 H 11.054330 12.178785 12.173449 11.038316 9.790415 34 H 6.978865 8.239900 8.644863 7.892671 6.566141 35 H 8.115165 8.935367 8.728399 7.651841 6.682149 36 H 6.252246 7.321429 7.322299 6.251651 4.964260 37 H 2.923190 4.253367 5.283244 5.303815 4.304274 38 H 1.084307 2.131243 3.384739 3.872155 3.401770 39 H 2.146872 1.083943 2.157154 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610641 9.731587 9.776969 8.708726 7.441674 43 H 8.506163 9.732189 10.013896 9.130750 7.814756 31 32 33 34 35 31 C 0.000000 32 H 15.015927 0.000000 33 H 13.462138 4.166288 0.000000 34 H 10.032531 5.508606 6.080856 0.000000 35 H 9.832760 7.932014 7.018404 4.190829 0.000000 36 H 8.640122 6.871127 4.871154 3.968224 5.152899 37 H 6.623087 9.745345 9.773915 5.012569 7.523100 38 H 4.583197 11.782327 11.260460 6.919316 8.556564 39 H 2.675307 14.049689 13.151001 9.044107 9.888425 40 H 2.676166 13.188632 11.224809 8.475629 7.744094 41 H 4.596527 10.717794 8.918672 6.129669 5.927697 42 H 11.084966 5.195144 2.573225 4.783076 6.261051 43 H 11.377362 4.811195 3.529842 4.756753 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551776 0.000000 38 H 6.590219 2.280125 0.000000 39 H 8.311043 4.707126 2.454276 0.000000 40 H 6.582425 6.321476 4.956178 4.302434 0.000000 41 H 4.185716 4.775797 4.295743 4.955199 2.475999 42 H 2.492353 7.493150 8.823815 10.686763 8.987181 43 H 3.221965 6.970006 8.510216 10.583718 9.587394 41 42 43 41 H 0.000000 42 H 6.647952 0.000000 43 H 7.215617 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252969 0.0642919 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3165684003 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2824373667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000015 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2426 2271. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1804 1312. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001698 -0.000000280 0.000000086 2 9 -0.000000126 -0.000002502 -0.000000183 3 9 -0.000001443 0.000001088 0.000000021 4 8 0.000001498 0.000000463 0.000000185 5 1 0.000001690 0.000000695 0.000000147 6 7 0.000000409 0.000001899 0.000000284 7 7 0.000001247 0.000001302 0.000000233 8 7 0.000000610 0.000001864 0.000000080 9 7 0.000000002 -0.000000007 -0.000000015 10 7 -0.000001744 -0.000001485 -0.000000194 11 6 0.000001258 0.000001506 0.000000120 12 6 -0.000000023 0.000002163 0.000000058 13 6 0.000000413 0.000001844 0.000000187 14 6 0.000000715 0.000001094 0.000000146 15 6 -0.000000209 0.000000038 0.000000043 16 6 0.000000061 -0.000000898 -0.000000103 17 6 -0.000000502 -0.000001559 -0.000000150 18 6 -0.000001433 -0.000001396 -0.000000200 19 6 -0.000001771 -0.000000644 -0.000000126 20 6 -0.000001196 0.000000439 -0.000000157 21 6 -0.000000034 0.000000629 0.000000066 22 6 0.000000499 0.000000131 0.000000049 23 6 0.000001387 -0.000000724 0.000000065 24 6 0.000000532 -0.000000449 -0.000000020 25 6 0.000000035 -0.000000679 -0.000000070 26 6 0.000000546 -0.000001052 0.000000018 27 6 0.000000109 -0.000001181 -0.000000055 28 6 -0.000000902 -0.000001108 -0.000000068 29 6 -0.000001436 -0.000000814 -0.000000124 30 6 -0.000000964 -0.000000529 -0.000000111 31 6 -0.000001309 -0.000001401 -0.000000321 32 1 0.000001695 0.000001124 0.000000215 33 1 -0.000000671 0.000002483 0.000000120 34 1 0.000000892 -0.000001088 -0.000000002 35 1 -0.000002002 -0.000001998 -0.000000277 36 1 -0.000000532 0.000001133 0.000000013 37 1 0.000001980 -0.000001086 0.000000072 38 1 0.000001363 -0.000001135 0.000000008 39 1 0.000000552 -0.000001500 -0.000000087 40 1 -0.000002198 -0.000000671 -0.000000213 41 1 -0.000001379 -0.000000310 -0.000000111 42 1 -0.000000279 0.000002213 0.000000134 43 1 0.000000962 0.000002388 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002502 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000026 Search for a local minimum. Step number 58 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 58 DE= -1.09D-11 DEPred=-4.54D-11 R= 2.40D-01 Trust test= 2.40D-01 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00156 0.00219 0.00344 0.00938 0.01099 Eigenvalues --- 0.01220 0.01498 0.01525 0.01574 0.01801 Eigenvalues --- 0.01877 0.01906 0.01950 0.02038 0.02092 Eigenvalues --- 0.02098 0.02140 0.02153 0.02161 0.02192 Eigenvalues --- 0.02201 0.02213 0.02224 0.02245 0.02364 Eigenvalues --- 0.02458 0.02505 0.02535 0.02574 0.02627 Eigenvalues --- 0.02850 0.03323 0.04727 0.05251 0.05326 Eigenvalues --- 0.05678 0.05846 0.06537 0.06716 0.07218 Eigenvalues --- 0.07606 0.08278 0.09119 0.09942 0.12150 Eigenvalues --- 0.13024 0.15011 0.15838 0.15895 0.15957 Eigenvalues --- 0.15997 0.16001 0.16009 0.16022 0.16119 Eigenvalues --- 0.16669 0.17685 0.18257 0.20179 0.20798 Eigenvalues --- 0.22011 0.22308 0.22849 0.22952 0.23825 Eigenvalues --- 0.23947 0.24327 0.24416 0.24549 0.24937 Eigenvalues --- 0.25005 0.25130 0.25587 0.25989 0.28043 Eigenvalues --- 0.28917 0.29918 0.30483 0.30755 0.32289 Eigenvalues --- 0.33180 0.33426 0.34349 0.34770 0.34991 Eigenvalues --- 0.35090 0.35142 0.35255 0.35356 0.35412 Eigenvalues --- 0.35439 0.35459 0.35617 0.35707 0.35782 Eigenvalues --- 0.35982 0.36111 0.36668 0.40398 0.40902 Eigenvalues --- 0.42131 0.42547 0.44252 0.45819 0.46579 Eigenvalues --- 0.46652 0.47891 0.48503 0.48938 0.50306 Eigenvalues --- 0.50593 0.51107 0.51660 0.52388 0.53291 Eigenvalues --- 0.55246 0.56640 0.56936 0.58025 0.61034 Eigenvalues --- 0.64458 0.68388 1.28441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.33971019D-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= 1.56128895D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55418 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27740 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87610 -0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00623 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00737 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 0.00000 0.00000 2.02659 A27 2.16561 -0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A31 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12496 A41 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10334 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0.00000 0.00000 0.00000 3.12271 D5 -0.84998 -0.00000 0.00000 -0.00001 -0.00001 -0.84999 D6 1.68291 -0.00000 0.00000 -0.00001 -0.00001 1.68290 D7 2.90550 -0.00000 0.00000 -0.00001 -0.00001 2.90549 D8 -0.00802 -0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13431 -0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D11 -3.13171 -0.00000 0.00000 0.00000 0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D13 3.11875 0.00000 0.00000 0.00000 0.00000 3.11876 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D19 0.01825 0.00000 0.00000 -0.00000 -0.00000 0.01825 D20 -0.84110 0.00000 0.00000 0.00001 0.00001 -0.84109 D21 -2.99360 0.00000 0.00000 0.00001 0.00001 -2.99359 D22 1.21646 0.00000 0.00000 0.00001 0.00001 1.21647 D23 2.27306 0.00000 0.00000 0.00002 0.00002 2.27307 D24 0.12056 0.00000 0.00000 0.00002 0.00002 0.12058 D25 -1.95257 0.00000 0.00000 0.00002 0.00002 -1.95255 D26 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D28 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D29 -3.13511 -0.00000 0.00000 -0.00000 -0.00000 -3.13511 D30 1.17440 0.00000 0.00000 0.00000 0.00000 1.17441 D31 -1.31616 0.00000 0.00000 0.00000 0.00000 -1.31616 D32 -2.62173 -0.00000 0.00000 0.00000 0.00000 -2.62173 D33 -2.99869 0.00000 0.00000 0.00000 0.00000 -2.99869 D34 0.79393 0.00000 0.00000 0.00000 0.00000 0.79394 D35 -0.51163 -0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 0.00000 0.00000 0.00000 0.00000 -0.90097 D37 2.89165 0.00000 0.00000 0.00000 0.00000 2.89165 D38 1.58608 -0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03361 -0.00000 0.00000 -0.00000 -0.00000 -0.03361 D40 -2.58404 -0.00000 0.00000 0.00000 0.00000 -2.58404 D41 2.44633 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0.00000 -0.22919 D60 -2.56898 -0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13068 -0.00000 0.00000 0.00000 0.00000 3.13068 D64 -0.20536 0.00000 0.00000 0.00000 0.00000 -0.20536 D65 -0.02780 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 -0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 0.00000 0.00000 -0.00000 -0.00000 2.69895 D73 2.78065 -0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 -0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06319 -0.00000 0.00000 -0.00000 -0.00000 -0.06319 D76 3.06200 -0.00000 0.00000 -0.00000 -0.00000 3.06200 D77 1.27101 0.00000 0.00000 -0.00000 -0.00000 1.27101 D78 -1.88699 -0.00000 0.00000 -0.00000 -0.00000 -1.88699 D79 -2.67948 0.00000 0.00000 -0.00000 -0.00000 -2.67948 D80 0.44571 -0.00000 0.00000 -0.00000 -0.00000 0.44570 D81 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D82 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D83 -3.12178 -0.00000 0.00000 -0.00000 -0.00000 -3.12178 D84 0.00988 0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95340 0.00000 0.00000 -0.00001 -0.00001 -2.95340 D86 0.18860 0.00000 0.00000 -0.00001 -0.00001 0.18860 D87 0.19854 0.00000 0.00000 -0.00001 -0.00001 0.19853 D88 -2.94265 -0.00000 0.00000 -0.00001 -0.00001 -2.94265 D89 -3.13236 -0.00000 0.00000 -0.00000 -0.00000 -3.13236 D90 0.02159 0.00000 0.00000 -0.00000 -0.00000 0.02159 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13434 D94 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D95 -0.00686 -0.00000 0.00000 -0.00000 -0.00000 -0.00686 D96 3.13581 -0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 0.00000 0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 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 0.000008 0.000004 NO Predicted change in Energy=-2.505927D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708154 5.250717 7.303220 2 9 0 -1.091589 8.017553 3.885279 3 9 0 3.926366 9.708362 4.030388 4 8 0 3.114419 5.636631 4.849322 5 1 0 3.289008 5.419104 3.911982 6 7 0 5.231318 7.470074 0.931267 7 7 0 4.367582 6.040629 2.442194 8 7 0 4.965547 7.083300 3.066965 9 7 0 2.060535 7.508345 8.471414 10 7 0 -0.517536 9.401953 15.385832 11 6 0 4.550939 6.321916 1.164574 12 6 0 5.469498 7.922520 2.151263 13 6 0 4.957408 7.164322 4.517628 14 6 0 3.556743 6.923814 5.050507 15 6 0 2.444245 8.031714 4.946905 16 6 0 1.085435 7.559575 4.605778 17 6 0 0.142508 8.435658 4.209752 18 6 0 0.383126 9.855067 4.364014 19 6 0 1.672096 10.260704 4.334342 20 6 0 2.684727 9.396688 4.460498 21 6 0 3.107329 7.546307 6.302351 22 6 0 2.326296 6.878710 7.363706 23 6 0 1.051758 5.472428 8.871427 24 6 0 1.337769 6.723940 9.342317 25 6 0 0.940416 7.282697 10.649314 26 6 0 0.404868 6.470856 11.657069 27 6 0 0.026039 7.010869 12.875456 28 6 0 0.185177 8.382429 13.105075 29 6 0 0.725699 9.203179 12.109256 30 6 0 1.098933 8.652069 10.893488 31 6 0 -0.203427 8.946383 14.366475 32 1 0 4.180978 5.675232 0.382392 33 1 0 5.988430 8.832175 2.413348 34 1 0 0.853042 6.506364 4.692697 35 1 0 -0.451498 10.488834 4.658611 36 1 0 3.749389 8.320791 6.709089 37 1 0 0.490925 4.681416 9.347191 38 1 0 0.290040 5.404088 11.500410 39 1 0 -0.386371 6.375157 13.650518 40 1 0 0.849559 10.264972 12.289360 41 1 0 1.517977 9.281397 10.117641 42 1 0 5.348628 8.135658 4.806463 43 1 0 5.602513 6.381397 4.924220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213086 0.000000 3 F 5.958397 5.297147 0.000000 4 O 2.854493 4.928354 4.231891 0.000000 5 H 3.745391 5.093357 4.337970 0.977960 0.000000 6 N 7.611834 7.000362 4.039478 4.816008 4.106544 7 N 5.596972 5.982748 4.021106 2.743701 1.926107 8 N 5.649321 6.183151 2.983124 2.948952 2.508861 9 N 2.566268 5.588186 5.295669 4.211120 5.163574 10 N 9.354949 11.597794 12.197880 11.763791 12.728005 11 C 6.849224 6.489648 4.480067 4.013798 3.155279 12 C 6.915844 6.787024 3.016885 4.248671 3.757892 13 C 4.688182 6.141517 2.787937 2.416706 2.489207 14 C 3.360246 4.915385 2.988473 1.375851 1.905801 15 C 3.718601 3.691798 2.418230 2.488992 2.934352 16 C 3.604830 2.338439 3.608219 2.806030 3.149398 17 C 4.707934 1.342792 3.996190 4.132295 4.369065 18 C 5.620913 2.404252 3.561935 5.048830 5.322241 19 C 5.823702 3.587665 2.340770 4.871093 5.121902 20 C 5.120922 4.061214 1.350482 3.804451 4.060444 21 C 2.868652 4.867774 3.241469 2.399626 3.204975 22 C 1.742446 5.007830 4.655982 2.913078 3.869323 23 C 1.714434 5.994437 7.045720 4.523147 5.440977 24 C 2.542732 6.111832 6.619985 4.952346 5.915951 25 C 3.989324 7.100791 7.655712 6.409035 7.374315 26 C 4.705666 8.064265 9.002703 7.374484 8.331316 27 C 6.080910 9.115141 10.036148 8.708930 9.670810 28 C 6.766727 9.314930 9.904774 9.180268 10.145345 29 C 6.299615 8.505413 8.704458 8.434032 9.385366 30 C 4.983007 7.369938 7.497485 7.048900 7.999370 31 C 8.197662 10.559689 11.156635 10.608429 11.573039 32 H 7.361585 6.749566 5.444156 4.592657 3.649550 33 H 7.420138 7.277147 2.763084 4.940183 4.602373 34 H 3.020381 2.591757 4.487401 2.427920 2.779494 35 H 6.252673 2.667393 4.491046 6.024617 6.344368 36 H 3.734298 5.612569 3.021939 3.326655 4.056544 37 H 2.446133 6.592924 8.083368 5.293957 6.157512 38 H 4.432941 8.168802 9.356862 7.229672 8.159551 39 H 6.777875 9.927472 11.056983 9.500632 10.452825 40 H 7.123309 8.913335 8.831035 9.050155 9.980673 41 H 4.919706 6.873825 6.560281 6.602131 7.520909 42 H 5.273493 6.506836 2.257990 3.352411 3.524457 43 H 4.701501 6.969032 3.831070 2.598249 2.702395 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179801 6.620283 6.150432 0.000000 10 N 15.675329 14.237297 13.681916 7.618490 0.000000 11 C 1.354849 1.321005 2.090621 7.810226 15.408447 12 C 1.322811 2.200085 1.340435 7.192834 14.600928 13 C 3.609778 2.432695 1.452947 4.913516 12.373353 14 C 4.480038 2.870674 2.438155 3.779274 11.382437 15 C 4.920220 3.733259 3.284909 3.583756 10.937134 16 C 5.540612 4.214354 4.201196 3.987052 11.053209 17 C 6.129993 5.168334 5.137756 4.764504 11.237177 18 C 6.401321 5.841166 5.510318 5.019118 11.067835 19 C 5.660088 5.353027 4.748574 4.984148 11.298999 20 C 4.759458 4.262474 3.534945 4.476930 11.384966 21 C 5.776304 4.330833 3.759663 2.408745 9.954532 22 C 7.082735 5.393561 5.046730 1.301571 8.877423 23 C 9.192685 7.256210 7.183622 2.307076 7.767967 24 C 9.298506 7.566927 7.257407 1.377009 6.865710 25 C 10.624848 8.980257 8.586818 2.459438 5.389942 26 C 11.804062 10.040026 9.744987 3.737113 4.831752 27 C 13.037234 11.342104 10.982281 4.876705 3.509237 28 C 13.209752 11.690747 11.193897 5.074624 2.595204 29 C 12.175865 10.803570 10.209467 4.229438 3.510141 30 C 10.849865 9.430167 8.869396 2.845914 4.832852 31 C 14.567799 13.096794 12.564565 6.476514 1.159869 32 H 2.150799 2.100267 3.131315 8.560891 16.157589 33 H 2.150605 3.228112 2.128866 7.340371 14.523691 34 H 5.852042 4.199246 4.459659 4.091541 11.162708 35 H 7.436424 6.922613 6.593586 5.452623 10.782344 36 H 6.025202 4.877263 4.034289 2.572564 9.729410 37 H 10.053642 8.034607 8.076665 3.349953 7.730824 38 H 11.848684 9.954034 9.787906 4.091133 5.633082 39 H 13.947638 12.179429 11.880913 5.839057 3.491420 40 H 12.490699 11.277777 10.588530 4.862322 3.493120 41 H 10.072699 8.805414 8.150423 2.479546 5.649043 42 H 3.933689 3.307773 2.068831 4.963560 12.162994 43 H 4.155319 2.793140 2.085136 5.137917 12.490960 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614092 1.517783 0.000000 15 C 4.654847 4.120642 2.693072 1.573476 0.000000 16 C 5.038194 5.037497 3.893092 2.590239 1.478393 17 C 5.759798 5.733891 4.989424 3.827472 2.450420 18 C 6.331685 5.873856 5.309215 4.374398 2.812932 19 C 5.818008 4.965198 4.518235 3.898669 2.437179 20 C 4.878533 3.906492 3.186189 2.687681 1.468870 21 C 5.475390 4.790919 2.598834 1.468531 1.585098 22 C 6.609712 6.175663 3.886448 2.620481 2.680347 23 C 8.506555 8.407138 6.088692 4.793840 4.887825 24 C 8.795542 8.379680 6.047590 4.835642 4.717437 25 C 10.194080 9.650846 7.331289 6.190364 5.944745 26 C 11.282931 10.868217 8.495771 7.333904 7.184820 27 C 12.573549 12.061122 9.705423 8.585062 8.351753 28 C 12.879486 12.170520 9.899607 8.852744 8.472433 29 C 11.946556 11.104294 8.927324 7.939537 7.458217 30 C 10.582897 9.801049 7.599526 6.570245 6.128340 31 C 14.275224 13.507101 11.260983 10.247777 9.827262 32 H 1.080222 3.136797 4.463229 4.872363 5.422548 33 H 3.150749 1.079561 2.876237 4.063195 4.429549 34 H 5.114305 5.456743 4.160454 2.759039 2.218838 35 H 7.388902 6.923218 6.350474 5.378564 3.808658 36 H 5.948078 4.887859 2.756670 2.177051 2.211845 37 H 9.280634 9.331255 7.031285 5.734901 5.865362 38 H 11.217271 10.980702 8.581491 7.387974 7.381967 39 H 13.426789 12.996861 10.610769 9.476780 9.301045 40 H 12.369672 11.384724 9.321388 8.419809 7.838502 41 H 9.905291 8.995790 6.904479 5.949001 5.399647 42 H 4.146001 2.666482 1.086265 2.176918 2.909634 43 H 3.904393 3.175223 1.092908 2.120221 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384525 1.351616 0.000000 20 C 2.440046 2.729347 2.348785 1.337109 0.000000 21 C 2.639430 3.736319 4.063103 3.647040 2.644792 22 C 3.099916 4.140102 4.651104 4.587255 3.859703 23 C 4.749009 5.598096 6.322291 6.625522 6.125578 24 C 4.816302 5.540925 5.958087 6.140056 5.726259 25 C 6.051613 6.590443 6.814151 7.020167 6.768532 26 C 7.167230 7.706608 8.040025 8.342130 8.096226 27 C 8.355297 8.782825 8.981182 9.285557 9.141788 28 C 8.586362 8.895585 8.866454 9.092008 9.055672 29 C 7.689800 7.958101 7.780173 7.903374 7.898021 30 C 6.381929 6.755287 6.677845 6.777803 6.667275 31 C 9.942616 10.175438 10.060765 10.290225 10.328243 32 H 5.565081 6.211109 6.909993 6.552782 5.720048 33 H 5.519567 6.128549 6.022528 4.935753 3.927334 34 H 1.082042 2.111934 3.397449 3.859318 3.429717 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478508 4.389701 4.380081 3.703759 2.710576 37 H 5.578373 6.372520 7.184034 7.592910 7.136269 38 H 7.267374 7.897207 8.411185 8.766375 8.440127 39 H 9.239934 9.677470 9.946912 10.301742 10.149767 40 H 8.149371 8.314228 7.949635 7.997431 8.087821 41 H 5.790716 6.124569 5.892471 5.867652 5.777358 42 H 4.306617 5.248785 5.273361 4.272657 2.967533 43 H 4.679049 5.877253 6.294618 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612344 2.217215 1.367414 0.000000 25 C 4.864267 3.588745 2.539755 1.475920 0.000000 26 C 6.093677 4.721355 3.029047 2.508472 1.400524 27 C 7.279201 5.973947 4.410346 3.779687 2.421918 28 C 7.450848 6.309428 5.209879 4.270527 2.794738 29 C 6.491343 5.521351 4.950591 3.765263 2.421938 30 C 5.131754 4.136494 3.768430 2.486132 1.399973 31 C 8.829010 7.727454 6.621133 5.705848 4.230073 32 H 6.300758 7.323042 9.049689 9.458535 10.885535 33 H 5.007848 6.460131 8.795761 8.607202 9.783377 34 H 2.958763 3.073013 4.309327 4.679880 6.007630 35 H 4.901592 5.297800 6.721007 6.270009 6.935796 36 H 1.085128 2.129158 4.479519 3.911488 4.949075 37 H 4.931959 3.482944 1.080086 2.211125 2.943507 38 H 6.288564 4.840782 2.737962 2.738085 2.162528 39 H 8.220285 6.865576 5.071769 4.653483 3.404588 40 H 6.952190 6.157077 5.889960 4.632744 3.404698 41 H 4.482523 3.743053 4.034681 2.678468 2.147337 42 H 2.758339 4.153781 6.486895 6.217226 7.368770 43 H 3.079318 4.114852 6.092293 6.150200 7.438023 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916810 13.233446 13.607425 12.724178 11.350933 33 H 11.054337 12.178792 12.173457 11.038325 9.790424 34 H 6.978868 8.239904 8.644870 7.892679 6.566149 35 H 8.115166 8.935370 8.728405 7.651851 6.682158 36 H 6.252246 7.321429 7.322298 6.251649 4.964258 37 H 2.923189 4.253367 5.283244 5.303816 4.304275 38 H 1.084307 2.131243 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157154 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610640 9.731585 9.776967 8.708723 7.441670 43 H 8.506160 9.732186 10.013892 9.130745 7.814751 31 32 33 34 35 31 C 0.000000 32 H 15.015926 0.000000 33 H 13.462147 4.166288 0.000000 34 H 10.032538 5.508599 6.080875 0.000000 35 H 9.832768 7.932001 7.018433 4.190829 0.000000 36 H 8.640120 6.871124 4.871161 3.968225 5.152895 37 H 6.623087 9.745347 9.773922 5.012573 7.523101 38 H 4.583197 11.782327 11.260467 6.919317 8.556561 39 H 2.675307 14.049688 13.151008 9.044110 9.888426 40 H 2.676165 13.188630 11.224818 8.475638 7.744108 41 H 4.596527 10.717792 8.918682 6.129679 5.927710 42 H 11.084963 5.195143 2.573225 4.783078 6.261051 43 H 11.377357 4.811199 3.529833 4.756753 7.320699 36 37 38 39 40 36 H 0.000000 37 H 5.551776 0.000000 38 H 6.590220 2.280123 0.000000 39 H 8.311043 4.707125 2.454276 0.000000 40 H 6.582422 6.321477 4.956178 4.302433 0.000000 41 H 4.185713 4.775799 4.295743 4.955199 2.475998 42 H 2.492353 7.493148 8.823814 10.686762 8.987177 43 H 3.221967 6.970003 8.510215 10.583716 9.587388 41 42 43 41 H 0.000000 42 H 6.647948 0.000000 43 H 7.215611 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252967 0.0642919 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3164238134 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2822927823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000006 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2549 1389. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1804 1312. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001630 -0.000000280 0.000000097 2 9 -0.000000235 -0.000002517 -0.000000214 3 9 -0.000001334 0.000001168 -0.000000005 4 8 0.000001523 0.000000607 0.000000118 5 1 0.000001715 0.000000656 0.000000196 6 7 0.000000283 0.000002008 0.000000082 7 7 0.000001572 0.000001217 0.000000153 8 7 0.000000591 0.000001791 0.000000227 9 7 0.000000059 0.000000015 0.000000054 10 7 -0.000001698 -0.000001529 -0.000000267 11 6 0.000001203 0.000001412 0.000000264 12 6 -0.000000154 0.000002223 0.000000100 13 6 0.000000408 0.000001898 0.000000151 14 6 0.000000582 0.000000983 0.000000139 15 6 -0.000000387 0.000000034 -0.000000155 16 6 0.000000239 -0.000000880 0.000000004 17 6 -0.000000361 -0.000001605 -0.000000082 18 6 -0.000001647 -0.000001482 -0.000000207 19 6 -0.000001818 -0.000000174 -0.000000188 20 6 -0.000001122 -0.000000100 0.000000066 21 6 0.000000096 0.000000653 -0.000000013 22 6 0.000000518 0.000000120 0.000000005 23 6 0.000001379 -0.000000737 0.000000025 24 6 0.000000508 -0.000000468 0.000000032 25 6 0.000000007 -0.000000727 -0.000000013 26 6 0.000000591 -0.000001071 -0.000000067 27 6 0.000000098 -0.000001417 -0.000000113 28 6 -0.000000839 -0.000001124 -0.000000242 29 6 -0.000001349 -0.000000659 -0.000000273 30 6 -0.000000987 -0.000000555 -0.000000114 31 6 -0.000001452 -0.000001221 0.000000066 32 1 0.000001755 0.000001107 0.000000215 33 1 -0.000000710 0.000002585 0.000000149 34 1 0.000000919 -0.000000972 -0.000000018 35 1 -0.000001964 -0.000002019 -0.000000317 36 1 -0.000000533 0.000001119 0.000000038 37 1 0.000001960 -0.000001060 0.000000058 38 1 0.000001347 -0.000001078 0.000000025 39 1 0.000000525 -0.000001504 -0.000000045 40 1 -0.000002192 -0.000000677 -0.000000185 41 1 -0.000001382 -0.000000303 -0.000000106 42 1 -0.000000300 0.000002170 0.000000130 43 1 0.000000958 0.000002395 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002585 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000084 Search for a local minimum. Step number 59 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 59 DE= -1.23D-11 DEPred=-2.51D-12 R= 4.90D+00 Trust test= 4.90D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00160 0.00209 0.00356 0.00954 0.01106 Eigenvalues --- 0.01237 0.01477 0.01504 0.01580 0.01801 Eigenvalues --- 0.01877 0.01905 0.01944 0.02032 0.02092 Eigenvalues --- 0.02098 0.02147 0.02154 0.02161 0.02193 Eigenvalues --- 0.02201 0.02212 0.02224 0.02248 0.02363 Eigenvalues --- 0.02451 0.02491 0.02526 0.02580 0.02625 Eigenvalues --- 0.02802 0.03317 0.04852 0.05255 0.05308 Eigenvalues --- 0.05663 0.05877 0.06552 0.06831 0.07225 Eigenvalues --- 0.07681 0.08283 0.09099 0.10006 0.12175 Eigenvalues --- 0.12909 0.14894 0.15820 0.15891 0.15952 Eigenvalues --- 0.15995 0.16001 0.16009 0.16022 0.16116 Eigenvalues --- 0.16708 0.17695 0.18240 0.20101 0.20792 Eigenvalues --- 0.22010 0.22371 0.22837 0.22955 0.23818 Eigenvalues --- 0.23942 0.24352 0.24402 0.24563 0.24940 Eigenvalues --- 0.24998 0.25143 0.25416 0.25991 0.28019 Eigenvalues --- 0.28827 0.29840 0.30472 0.30737 0.32261 Eigenvalues --- 0.33038 0.33404 0.34348 0.34779 0.34994 Eigenvalues --- 0.35098 0.35141 0.35255 0.35353 0.35410 Eigenvalues --- 0.35437 0.35451 0.35609 0.35670 0.35781 Eigenvalues --- 0.35982 0.36112 0.36554 0.40288 0.41000 Eigenvalues --- 0.42118 0.42545 0.44152 0.45815 0.46602 Eigenvalues --- 0.46645 0.47853 0.48318 0.48911 0.50298 Eigenvalues --- 0.50548 0.51103 0.51683 0.52364 0.53283 Eigenvalues --- 0.55152 0.56660 0.56881 0.58053 0.61062 Eigenvalues --- 0.64460 0.68165 1.28368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.46230359D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59870918D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 0.00001 0.00001 2.97345 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79375 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99541 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55418 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 -0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 0.00000 0.00000 2.12387 A12 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 -0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00623 0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 0.00001 0.00001 2.11126 A26 2.02659 0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 -0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00001 0.00001 2.07603 A30 2.09353 -0.00000 0.00000 -0.00001 -0.00001 2.09352 A31 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 -0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 0.00000 0.00000 0.00000 2.08297 A37 2.03795 -0.00000 0.00000 0.00001 0.00001 2.03796 A38 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 -0.00000 0.00000 -0.00000 -0.00000 2.16805 A40 2.12496 -0.00000 0.00000 -0.00001 -0.00001 2.12495 A41 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 -0.00000 0.00000 -0.00000 -0.00000 2.11427 A43 2.10334 0.00000 0.00000 0.00001 0.00001 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13129 0.00000 0.00000 0.00001 0.00001 2.13130 A47 1.92781 -0.00000 0.00000 -0.00001 -0.00001 1.92780 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19551 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24875 -0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 -0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 -0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13314 0.00000 0.00000 0.00001 0.00001 3.13315 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12271 -0.00000 0.00000 0.00000 0.00000 3.12271 D5 -0.84999 0.00000 0.00000 0.00003 0.00003 -0.84996 D6 1.68290 -0.00000 0.00000 0.00003 0.00003 1.68293 D7 2.90549 0.00000 0.00000 0.00003 0.00003 2.90552 D8 -0.00802 0.00000 0.00000 -0.00000 -0.00000 -0.00802 D9 3.13431 0.00000 0.00000 0.00000 0.00000 3.13432 D10 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00711 D11 -3.13171 0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D13 3.11876 -0.00000 0.00000 -0.00002 -0.00002 3.11874 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 -0.00000 0.00000 -0.00000 -0.00000 -3.13679 D16 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00428 D17 3.13467 -0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12069 0.00000 0.00000 0.00002 0.00002 -3.12067 D19 0.01825 -0.00000 0.00000 0.00002 0.00002 0.01827 D20 -0.84109 -0.00000 0.00000 -0.00006 -0.00006 -0.84115 D21 -2.99359 -0.00000 0.00000 -0.00006 -0.00006 -2.99365 D22 1.21647 -0.00000 0.00000 -0.00006 -0.00006 1.21641 D23 2.27307 -0.00000 0.00000 -0.00009 -0.00009 2.27299 D24 0.12058 -0.00000 0.00000 -0.00009 -0.00009 0.12049 D25 -1.95255 -0.00000 0.00000 -0.00009 -0.00009 -1.95264 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13094 -0.00000 0.00000 -0.00001 -0.00001 -3.13095 D28 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D29 -3.13511 -0.00000 0.00000 -0.00000 -0.00000 -3.13511 D30 1.17441 -0.00000 0.00000 -0.00000 -0.00000 1.17440 D31 -1.31616 -0.00000 0.00000 0.00000 0.00000 -1.31615 D32 -2.62173 0.00000 0.00000 -0.00000 -0.00000 -2.62173 D33 -2.99869 -0.00000 0.00000 -0.00000 -0.00000 -2.99869 D34 0.79394 -0.00000 0.00000 0.00000 0.00000 0.79394 D35 -0.51163 -0.00000 0.00000 -0.00000 -0.00000 -0.51163 D36 -0.90097 -0.00000 0.00000 -0.00000 -0.00000 -0.90097 D37 2.89165 -0.00000 0.00000 0.00001 0.00001 2.89166 D38 1.58609 0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03361 -0.00000 0.00000 -0.00001 -0.00001 -0.03362 D40 -2.58404 -0.00000 0.00000 -0.00002 -0.00002 -2.58406 D41 2.44633 0.00000 0.00000 -0.00002 -0.00002 2.44631 D42 -0.10410 -0.00000 0.00000 -0.00002 -0.00002 -0.10413 D43 0.07994 -0.00000 0.00000 0.00001 0.00001 0.07995 D44 2.67474 -0.00000 0.00000 0.00001 0.00001 2.67475 D45 -2.39599 -0.00000 0.00000 0.00001 0.00001 -2.39599 D46 0.19881 -0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88748 0.00000 0.00000 0.00002 0.00002 -2.88747 D48 0.27080 0.00000 0.00000 0.00001 0.00001 0.27081 D49 -0.26608 0.00000 0.00000 0.00002 0.00002 -0.26606 D50 2.89221 0.00000 0.00000 0.00001 0.00001 2.89222 D51 2.29319 -0.00000 0.00000 0.00002 0.00002 2.29321 D52 -0.83170 -0.00000 0.00000 0.00001 0.00001 -0.83169 D53 0.04288 0.00000 0.00000 -0.00003 -0.00003 0.04285 D54 3.07869 0.00000 0.00000 -0.00002 -0.00002 3.07868 D55 -2.52964 -0.00000 0.00000 -0.00003 -0.00003 -2.52967 D56 0.50617 -0.00000 0.00000 -0.00002 -0.00002 0.50615 D57 1.20083 -0.00000 0.00000 -0.00004 -0.00004 1.20079 D58 -2.04655 -0.00000 0.00000 -0.00002 -0.00002 -2.04657 D59 -0.22919 -0.00000 0.00000 -0.00001 -0.00001 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00001 -0.00001 -2.56899 D61 2.28200 -0.00000 0.00000 -0.00001 -0.00001 2.28200 D62 -0.05778 0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13068 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20536 -0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02780 -0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 -0.00001 -0.00001 -2.84252 D68 0.47431 0.00000 0.00000 -0.00001 -0.00001 0.47430 D69 0.48988 -0.00000 0.00000 -0.00001 -0.00001 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00001 -0.00001 -2.47650 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25569 D72 2.69895 0.00000 0.00000 0.00001 0.00001 2.69896 D73 2.78065 0.00000 0.00000 0.00002 0.00002 2.78067 D74 -0.25188 0.00000 0.00000 0.00001 0.00001 -0.25187 D75 -0.06319 -0.00000 0.00000 -0.00007 -0.00007 -0.06325 D76 3.06200 -0.00000 0.00000 -0.00006 -0.00006 3.06194 D77 1.27101 -0.00000 0.00000 -0.00006 -0.00006 1.27095 D78 -1.88699 -0.00000 0.00000 -0.00005 -0.00005 -1.88704 D79 -2.67948 -0.00000 0.00000 -0.00006 -0.00006 -2.67955 D80 0.44570 -0.00000 0.00000 -0.00005 -0.00005 0.44565 D81 0.00795 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D83 -3.12178 0.00000 0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95340 -0.00000 0.00000 -0.00002 -0.00002 -2.95342 D86 0.18860 -0.00000 0.00000 -0.00002 -0.00002 0.18858 D87 0.19853 -0.00000 0.00000 -0.00002 -0.00002 0.19852 D88 -2.94265 -0.00000 0.00000 -0.00002 -0.00002 -2.94267 D89 -3.13236 -0.00000 0.00000 -0.00000 -0.00000 -3.13236 D90 0.02159 -0.00000 0.00000 -0.00000 -0.00000 0.02159 D91 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13434 D94 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D95 -0.00686 0.00000 0.00000 0.00000 0.00000 -0.00686 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 0.00000 0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-8.158089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708062 5.250754 7.303190 2 9 0 -1.091570 8.017502 3.885142 3 9 0 3.926364 9.708390 4.030451 4 8 0 3.114428 5.636640 4.849336 5 1 0 3.289057 5.419093 3.912008 6 7 0 5.231285 7.470088 0.931292 7 7 0 4.367677 6.040583 2.442236 8 7 0 4.965562 7.083307 3.066995 9 7 0 2.060522 7.508350 8.471420 10 7 0 -0.517420 9.401921 15.385896 11 6 0 4.551000 6.321876 1.164612 12 6 0 5.469437 7.922562 2.151283 13 6 0 4.957407 7.164345 4.517656 14 6 0 3.556738 6.923828 5.050519 15 6 0 2.444225 8.031717 4.946887 16 6 0 1.085435 7.559559 4.605723 17 6 0 0.142510 8.435626 4.209655 18 6 0 0.383104 9.855038 4.363909 19 6 0 1.672070 10.260700 4.334286 20 6 0 2.684705 9.396693 4.460491 21 6 0 3.107293 7.546323 6.302349 22 6 0 2.326256 6.878726 7.363699 23 6 0 1.051681 5.472459 8.871403 24 6 0 1.337736 6.723953 9.342315 25 6 0 0.940412 7.282700 10.649324 26 6 0 0.404825 6.470863 11.657062 27 6 0 0.026026 7.010867 12.875463 28 6 0 0.185233 8.382414 13.105113 29 6 0 0.725793 9.203159 12.109311 30 6 0 1.098996 8.652058 10.893529 31 6 0 -0.203338 8.946358 14.366528 32 1 0 4.181088 5.675156 0.382437 33 1 0 5.988298 8.832261 2.413357 34 1 0 0.853050 6.506346 4.692643 35 1 0 -0.451542 10.488798 4.658460 36 1 0 3.749335 8.320821 6.709090 37 1 0 0.490826 4.681456 9.347157 38 1 0 0.289943 5.404104 11.500379 39 1 0 -0.386414 6.375158 13.650511 40 1 0 0.849706 10.264942 12.289439 41 1 0 1.518069 9.281384 10.117695 42 1 0 5.348613 8.135687 4.806488 43 1 0 5.602516 6.381430 4.924262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213049 0.000000 3 F 5.958372 5.297157 0.000000 4 O 2.854500 4.928345 4.231898 0.000000 5 H 3.745397 5.093362 4.338001 0.977961 0.000000 6 N 7.611808 7.000242 4.039506 4.815983 4.106519 7 N 5.596986 5.982771 4.021193 2.743708 1.926110 8 N 5.649328 6.183117 2.983160 2.948947 2.508850 9 N 2.566268 5.588279 5.295635 4.211117 5.163578 10 N 9.354950 11.598000 12.197838 11.763789 12.728012 11 C 6.849214 6.489609 4.480143 4.013786 3.155265 12 C 6.915826 6.786906 3.016874 4.248647 3.757867 13 C 4.688205 6.141504 2.787936 2.416705 2.489198 14 C 3.360254 4.915382 2.988469 1.375851 1.905804 15 C 3.718582 3.691795 2.418227 2.488991 2.934368 16 C 3.604798 2.338439 3.608226 2.806025 3.149410 17 C 4.707900 1.342792 3.996197 4.132289 4.369075 18 C 5.620882 2.404250 3.561936 5.048826 5.322253 19 C 5.823679 3.587670 2.340769 4.871099 5.121925 20 C 5.120897 4.061213 1.350483 3.804453 4.060465 21 C 2.868653 4.867787 3.241440 2.399622 3.204977 22 C 1.742446 5.007864 4.655952 2.913076 3.869326 23 C 1.714434 5.994461 7.045689 4.523152 5.440984 24 C 2.542732 6.111917 6.619951 4.952347 5.915957 25 C 3.989325 7.100918 7.655675 6.409035 7.374320 26 C 4.705666 8.064367 9.002667 7.374483 8.331319 27 C 6.080910 9.115273 10.036110 8.708928 9.670814 28 C 6.766728 9.315108 9.904734 9.180267 10.145352 29 C 6.299616 8.505618 8.704417 8.434030 9.385374 30 C 4.983008 7.370123 7.497445 7.048899 7.999379 31 C 8.197663 10.559885 11.156594 10.608427 11.573046 32 H 7.361575 6.749551 5.444251 4.592650 3.649542 33 H 7.420113 7.276985 2.763001 4.940154 4.602344 34 H 3.020350 2.591755 4.487409 2.427915 2.779503 35 H 6.252646 2.667388 4.491046 6.024617 6.344381 36 H 3.734308 5.612579 3.021886 3.326652 4.056544 37 H 2.446132 6.592934 8.083337 5.293964 6.157520 38 H 4.432942 8.168859 9.356829 7.229672 8.159552 39 H 6.777876 9.927586 11.056945 9.500630 10.452827 40 H 7.123310 8.913571 8.830993 9.050153 9.980683 41 H 4.919707 6.874033 6.560240 6.602130 7.520920 42 H 5.273516 6.506827 2.257968 3.352410 3.524450 43 H 4.701542 6.969023 3.831063 2.598251 2.702377 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179777 6.620300 6.150426 0.000000 10 N 15.675304 14.237313 13.681900 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810227 15.408454 12 C 1.322811 2.200085 1.340435 7.192803 14.600888 13 C 3.609778 2.432692 1.452946 4.913505 12.373322 14 C 4.480016 2.870694 2.438153 3.779272 11.382430 15 C 4.920176 3.733303 3.284907 3.583780 10.937171 16 C 5.540535 4.214389 4.201177 3.987108 11.053306 17 C 6.129891 5.168368 5.137730 4.764584 11.237330 18 C 6.401227 5.841208 5.510299 5.019196 11.067992 19 C 5.660027 5.353086 4.748573 4.984196 11.299090 20 C 4.759425 4.262537 3.534953 4.476941 11.384995 21 C 5.776280 4.330854 3.759663 2.408743 9.954527 22 C 7.082709 5.393578 5.046728 1.301571 8.877423 23 C 9.192659 7.256224 7.183625 2.307075 7.767970 24 C 9.298481 7.566943 7.257403 1.377009 6.865711 25 C 10.624823 8.980273 8.586811 2.459437 5.389942 26 C 11.804038 10.040037 9.744982 3.737114 4.831753 27 C 13.037210 11.342116 10.982273 4.876705 3.509237 28 C 13.209727 11.690763 11.193884 5.074623 2.595205 29 C 12.175841 10.803589 10.209451 4.229436 3.510142 30 C 10.849840 9.430187 8.869383 2.845911 4.832852 31 C 14.567775 13.096810 12.564550 6.476513 1.159869 32 H 2.150799 2.100267 3.131316 8.560902 16.157615 33 H 2.150605 3.228113 2.128866 7.340321 14.523624 34 H 5.851965 4.199269 4.459638 4.091596 11.162805 35 H 7.436324 6.922653 6.593569 5.452725 10.782557 36 H 6.025187 4.877282 4.034292 2.572548 9.729385 37 H 10.053616 8.034620 8.076669 3.349953 7.730829 38 H 11.848661 9.954043 9.787906 4.091135 5.633082 39 H 13.947614 12.179439 11.880907 5.839058 3.491421 40 H 12.490675 11.277798 10.588510 4.862319 3.493120 41 H 10.072675 8.805437 8.150406 2.479542 5.649043 42 H 3.933692 3.307776 2.068832 4.963550 12.162959 43 H 4.155334 2.793109 2.085134 5.137898 12.490907 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481066 2.537083 0.000000 14 C 4.056005 3.614064 1.517783 0.000000 15 C 4.654853 4.120585 2.693075 1.573480 0.000000 16 C 5.038179 5.037413 3.893086 2.590238 1.478390 17 C 5.759775 5.733784 4.989414 3.827471 2.450418 18 C 6.331673 5.873752 5.309210 4.374400 2.812932 19 C 5.818024 4.965117 4.518239 3.898676 2.437185 20 C 4.878563 3.906435 3.186192 2.687682 1.468868 21 C 5.475390 4.790890 2.598838 1.468530 1.585100 22 C 6.609709 6.175635 3.886450 2.620482 2.680352 23 C 8.506549 8.407116 6.088702 4.793844 4.887822 24 C 8.795541 8.379651 6.047586 4.835642 4.717451 25 C 10.194081 9.650814 7.331276 6.190361 5.944769 26 C 11.282928 10.868190 8.495765 7.333904 7.184836 27 C 12.573548 12.061092 9.705411 8.585060 8.351775 28 C 12.879491 12.170483 9.899583 8.852739 8.472466 29 C 11.946565 11.104252 8.927292 7.939530 7.458257 30 C 10.582906 9.801009 7.599498 6.570239 6.128378 31 C 14.275230 13.507062 11.260956 10.247771 9.827298 32 H 1.080222 3.136797 4.463226 4.872369 5.422570 33 H 3.150749 1.079561 2.876241 4.063155 4.429458 34 H 5.114280 5.456666 4.160448 2.759038 2.218836 35 H 7.388886 6.923113 6.350476 5.378571 3.808662 36 H 5.948082 4.887839 2.756675 2.177049 2.211844 37 H 9.280626 9.331234 7.031298 5.734906 5.865355 38 H 11.217263 10.980682 8.581496 7.387977 7.381974 39 H 13.426785 12.996834 10.610762 9.476779 9.301063 40 H 12.369685 11.384677 9.321347 8.419799 7.838549 41 H 9.905304 8.995745 6.904443 5.948993 5.399693 42 H 4.146004 2.666483 1.086265 2.176918 2.909637 43 H 3.904382 3.175250 1.092908 2.120222 3.563531 16 17 18 19 20 16 C 0.000000 17 C 1.346652 0.000000 18 C 2.412668 1.447898 0.000000 19 C 2.777406 2.384530 1.351619 0.000000 20 C 2.440046 2.729345 2.348782 1.337111 0.000000 21 C 2.639437 3.736331 4.063117 3.647050 2.644786 22 C 3.099936 4.140131 4.651130 4.587271 3.859698 23 C 4.749016 5.598111 6.322301 6.625524 6.125564 24 C 4.816346 5.540991 5.958149 6.140090 5.726261 25 C 6.051677 6.590541 6.814247 7.020222 6.768544 26 C 7.167277 7.706684 8.040099 8.342171 8.096232 27 C 8.355358 8.782923 8.981278 9.285611 9.141799 28 C 8.586447 8.895720 8.866590 9.092087 9.055695 29 C 7.689902 7.958259 7.780336 7.903470 7.898053 30 C 6.382024 6.755433 6.677993 6.777891 6.667303 31 C 9.942708 10.175585 10.060914 10.290312 10.328270 32 H 5.565086 6.211111 6.910008 6.552823 5.720098 33 H 5.519449 6.128397 6.022369 4.935609 3.927222 34 H 1.082042 2.111934 3.397448 3.859325 3.429718 35 H 3.308402 2.183996 1.088598 2.160289 3.326850 36 H 3.478511 4.389709 4.380092 3.703762 2.710560 37 H 5.578371 6.372523 7.184032 7.592903 7.136251 38 H 7.267398 7.897248 8.411224 8.766395 8.440123 39 H 9.239985 9.677554 9.946994 10.301788 10.149774 40 H 8.149488 8.314411 7.949828 7.997546 8.087861 41 H 5.790828 6.124737 5.892646 5.867759 5.777395 42 H 4.306613 5.248779 5.273359 4.272660 2.967533 43 H 4.679046 5.877248 6.294617 5.553846 4.221435 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889279 2.423902 0.000000 24 C 3.612342 2.217216 1.367414 0.000000 25 C 4.864264 3.588745 2.539755 1.475920 0.000000 26 C 6.093677 4.721357 3.029047 2.508472 1.400524 27 C 7.279200 5.973948 4.410347 3.779688 2.421918 28 C 7.450844 6.309428 5.209881 4.270527 2.794738 29 C 6.491337 5.521350 4.950593 3.765263 2.421938 30 C 5.131748 4.136492 3.768432 2.486132 1.399973 31 C 8.829006 7.727454 6.621136 5.705849 4.230073 32 H 6.300766 7.323046 9.049686 9.458543 10.885548 33 H 5.007803 6.460089 8.795728 8.607157 9.783326 34 H 2.958770 3.073035 4.309341 4.679928 6.007697 35 H 4.901616 5.297840 6.721029 6.270093 6.935925 36 H 1.085128 2.129156 4.479520 3.911479 4.949059 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288567 4.840785 2.737961 2.738086 2.162528 39 H 8.220286 6.865578 5.071770 4.653483 3.404588 40 H 6.952182 6.157075 5.889962 4.632744 3.404698 41 H 4.482514 3.743050 4.034683 2.678467 2.147337 42 H 2.758345 4.153785 6.486906 6.217223 7.368756 43 H 3.079324 4.114855 6.092311 6.150191 7.438000 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916815 13.233456 13.607445 12.724206 11.350959 33 H 11.054296 12.178745 12.173396 11.038254 9.790356 34 H 6.978918 8.239967 8.644956 7.892779 6.566244 35 H 8.115269 8.935503 8.728590 7.652069 6.682355 36 H 6.252240 7.321418 7.322275 6.251616 4.964226 37 H 2.923190 4.253368 5.283248 5.303820 4.304279 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610636 9.731573 9.776939 8.708685 7.441637 43 H 8.506149 9.732164 10.013850 9.130690 7.814703 31 32 33 34 35 31 C 0.000000 32 H 15.015949 0.000000 33 H 13.462083 4.166288 0.000000 34 H 10.032630 5.508591 6.080773 0.000000 35 H 9.832970 7.932009 7.018273 4.190830 0.000000 36 H 8.640096 6.871135 4.871125 3.968229 5.152919 37 H 6.623092 9.745341 9.773892 5.012577 7.523108 38 H 4.583197 11.782322 11.260439 6.919343 8.556621 39 H 2.675308 14.049692 13.150968 9.044163 9.888542 40 H 2.676166 13.188666 11.224736 8.475752 7.744366 41 H 4.596527 10.717826 8.918604 6.129786 5.927939 42 H 11.084932 5.195146 2.573225 4.783074 6.261058 43 H 11.377309 4.811180 3.529879 4.756750 7.320706 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590225 2.280119 0.000000 39 H 8.311037 4.707126 2.454276 0.000000 40 H 6.582381 6.321483 4.956178 4.302434 0.000000 41 H 4.185668 4.775803 4.295743 4.955199 2.475998 42 H 2.492361 7.493162 8.823824 10.686756 8.987127 43 H 3.221975 6.970027 8.510223 10.583701 9.587319 41 42 43 41 H 0.000000 42 H 6.647903 0.000000 43 H 7.215551 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252944 0.0642915 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3151316987 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2810006981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000046 0.000025 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2171 398. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2431 2006. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001784 -0.000000285 0.000000072 2 9 -0.000000162 -0.000002468 -0.000000198 3 9 -0.000001375 0.000001211 -0.000000124 4 8 0.000001677 0.000000605 -0.000000023 5 1 0.000001715 0.000000670 0.000000293 6 7 0.000000475 0.000001830 0.000000180 7 7 0.000001024 0.000001447 0.000000263 8 7 0.000000412 0.000001678 0.000000217 9 7 0.000000007 0.000000069 -0.000000117 10 7 -0.000001742 -0.000001478 -0.000000142 11 6 0.000001402 0.000001520 0.000000132 12 6 0.000000124 0.000002234 -0.000000040 13 6 0.000000582 0.000002025 0.000000259 14 6 0.000000131 0.000000524 0.000000215 15 6 0.000000016 0.000000272 0.000000353 16 6 0.000000055 -0.000000858 -0.000000162 17 6 -0.000000331 -0.000001911 -0.000000158 18 6 -0.000001497 -0.000001032 -0.000000231 19 6 -0.000002054 -0.000000694 -0.000000109 20 6 -0.000001133 0.000000222 -0.000000124 21 6 0.000000252 0.000000841 -0.000000254 22 6 0.000000245 0.000000154 0.000000127 23 6 0.000001428 -0.000000802 0.000000139 24 6 0.000000441 -0.000000515 -0.000000043 25 6 0.000000032 -0.000000758 -0.000000034 26 6 0.000000515 -0.000001064 0.000000016 27 6 0.000000113 -0.000001272 -0.000000078 28 6 -0.000000887 -0.000001037 -0.000000042 29 6 -0.000001404 -0.000000790 -0.000000150 30 6 -0.000000941 -0.000000442 -0.000000043 31 6 -0.000001301 -0.000001443 -0.000000437 32 1 0.000001658 0.000001142 0.000000252 33 1 -0.000000650 0.000002474 0.000000123 34 1 0.000000897 -0.000001012 0.000000004 35 1 -0.000001971 -0.000002073 -0.000000251 36 1 -0.000000469 0.000001049 0.000000142 37 1 0.000001985 -0.000001054 0.000000081 38 1 0.000001344 -0.000001094 0.000000004 39 1 0.000000536 -0.000001485 -0.000000085 40 1 -0.000002193 -0.000000701 -0.000000203 41 1 -0.000001388 -0.000000319 -0.000000106 42 1 -0.000000247 0.000002177 0.000000110 43 1 0.000000897 0.000002444 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002474 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000085 Search for a local minimum. Step number 60 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 60 DE= -1.68D-11 DEPred=-8.16D-11 R= 2.06D-01 Trust test= 2.06D-01 RLast= 2.61D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00162 0.00236 0.00293 0.00948 0.01107 Eigenvalues --- 0.01218 0.01500 0.01551 0.01575 0.01801 Eigenvalues --- 0.01877 0.01905 0.01982 0.02039 0.02092 Eigenvalues --- 0.02099 0.02147 0.02155 0.02161 0.02193 Eigenvalues --- 0.02200 0.02213 0.02224 0.02248 0.02371 Eigenvalues --- 0.02459 0.02509 0.02539 0.02583 0.02621 Eigenvalues --- 0.02858 0.03325 0.04878 0.05238 0.05326 Eigenvalues --- 0.05709 0.05906 0.06545 0.06712 0.07225 Eigenvalues --- 0.07612 0.08278 0.09137 0.09988 0.12165 Eigenvalues --- 0.13105 0.15178 0.15829 0.15900 0.15956 Eigenvalues --- 0.15994 0.16001 0.16009 0.16029 0.16118 Eigenvalues --- 0.16661 0.17709 0.18317 0.20229 0.20818 Eigenvalues --- 0.22016 0.22379 0.22862 0.22955 0.23826 Eigenvalues --- 0.23964 0.24360 0.24437 0.24594 0.24929 Eigenvalues --- 0.25003 0.25120 0.25577 0.25991 0.27989 Eigenvalues --- 0.28805 0.30102 0.30514 0.30878 0.32335 Eigenvalues --- 0.33048 0.33435 0.34415 0.34775 0.35000 Eigenvalues --- 0.35091 0.35141 0.35251 0.35353 0.35414 Eigenvalues --- 0.35438 0.35453 0.35618 0.35682 0.35780 Eigenvalues --- 0.35984 0.36121 0.36608 0.40492 0.40872 Eigenvalues --- 0.42117 0.42546 0.44354 0.45816 0.46619 Eigenvalues --- 0.46698 0.47901 0.48468 0.48999 0.50341 Eigenvalues --- 0.50832 0.51276 0.51710 0.52343 0.53284 Eigenvalues --- 0.55163 0.56702 0.56908 0.58097 0.61044 Eigenvalues --- 0.64453 0.68211 1.28416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.04128613D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53906 0.46094 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 -0.00000 0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 0.00000 2.04007 R18 2.86819 0.00000 -0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97345 0.00000 -0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79375 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99541 -0.00000 -0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 -0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 -0.00000 0.00000 2.79154 R33 2.05059 0.00000 -0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 -0.00000 0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 -0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 0.00000 -0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 -0.00000 -0.00000 0.00000 0.00000 2.64509 R42 2.04836 -0.00000 -0.00000 0.00000 -0.00000 2.04836 R43 2.64390 -0.00000 -0.00000 0.00000 -0.00000 2.64390 R44 2.71239 -0.00000 -0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 -0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 -0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 -0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 0.00000 2.09547 A7 2.27741 0.00000 -0.00000 0.00000 -0.00000 2.27741 A8 1.94966 -0.00000 -0.00000 0.00000 -0.00000 1.94966 A9 2.00061 0.00000 -0.00000 0.00000 0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12387 -0.00000 -0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 0.00000 0.00000 -0.00000 0.00000 1.92503 A16 1.88949 -0.00000 -0.00000 0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 -0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 -0.00000 -0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 0.00000 -0.00000 0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 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0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 -0.00000 0.00000 0.00000 2.10760 A62 2.10230 -0.00000 -0.00000 0.00000 -0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 -0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 0.00000 -0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 0.00000 2.09669 A68 2.09253 -0.00000 -0.00000 0.00000 -0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 -0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 -0.00000 0.00000 -0.00000 2.10763 A74 2.07958 0.00000 -0.00000 0.00000 -0.00000 2.07958 A75 2.09598 0.00000 0.00000 -0.00000 0.00000 2.09598 A76 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 A77 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 D1 0.00712 0.00000 -0.00000 0.00000 0.00000 0.00712 D2 3.13315 -0.00000 -0.00001 0.00000 -0.00000 3.13315 D3 -0.00817 -0.00000 0.00000 -0.00000 0.00000 -0.00817 D4 3.12271 0.00000 -0.00000 0.00000 0.00000 3.12271 D5 -0.84996 -0.00000 -0.00002 -0.00000 -0.00002 -0.84998 D6 1.68293 0.00000 -0.00001 -0.00000 -0.00001 1.68292 D7 2.90552 0.00000 -0.00001 -0.00000 -0.00001 2.90550 D8 -0.00802 -0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13432 -0.00000 -0.00000 -0.00000 -0.00000 3.13431 D10 0.00711 0.00000 -0.00000 0.00000 -0.00000 0.00711 D11 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 -0.00000 0.00000 -0.00000 -0.00071 D13 3.11874 0.00000 0.00001 0.00000 0.00001 3.11875 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00428 -0.00000 0.00000 -0.00000 0.00000 -0.00427 D17 3.13467 0.00000 -0.00000 0.00000 0.00000 3.13467 D18 -3.12067 -0.00000 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0.00000 0.00000 0.00000 -0.90097 D37 2.89166 0.00000 -0.00000 0.00000 -0.00000 2.89166 D38 1.58609 0.00000 -0.00000 -0.00000 -0.00000 1.58609 D39 -0.03362 0.00000 0.00001 -0.00000 0.00000 -0.03362 D40 -2.58406 0.00000 0.00001 -0.00000 0.00001 -2.58405 D41 2.44631 -0.00000 0.00001 -0.00000 0.00001 2.44632 D42 -0.10413 0.00000 0.00001 -0.00000 0.00001 -0.10412 D43 0.07995 -0.00000 -0.00000 0.00000 -0.00000 0.07995 D44 2.67475 -0.00000 -0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 0.00000 -0.00000 0.00000 -0.00000 -2.39599 D46 0.19881 0.00000 -0.00000 -0.00000 -0.00000 0.19881 D47 -2.88747 -0.00000 -0.00001 -0.00000 -0.00001 -2.88748 D48 0.27081 -0.00000 -0.00000 -0.00000 -0.00001 0.27081 D49 -0.26606 -0.00000 -0.00001 -0.00000 -0.00001 -0.26607 D50 2.89222 -0.00000 -0.00000 -0.00000 -0.00001 2.89221 D51 2.29321 0.00000 -0.00001 -0.00000 -0.00001 2.29320 D52 -0.83169 0.00000 -0.00000 -0.00000 -0.00001 -0.83170 D53 0.04285 -0.00000 0.00001 0.00000 0.00002 0.04287 D54 3.07868 -0.00000 0.00001 0.00000 0.00001 3.07869 D55 -2.52967 0.00000 0.00001 0.00000 0.00002 -2.52965 D56 0.50615 0.00000 0.00001 0.00000 0.00001 0.50616 D57 1.20079 0.00000 0.00002 0.00000 0.00002 1.20081 D58 -2.04657 0.00000 0.00001 0.00000 0.00001 -2.04656 D59 -0.22920 -0.00000 0.00001 -0.00000 0.00001 -0.22920 D60 -2.56899 -0.00000 0.00000 -0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 -0.00000 0.00000 2.28200 D62 -0.05779 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 -0.00000 0.00000 -0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 -0.00000 0.00000 -0.20537 D65 -0.02779 -0.00000 -0.00000 0.00000 -0.00000 -0.02780 D66 2.91935 -0.00000 -0.00000 0.00000 -0.00000 2.91935 D67 -2.84252 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47430 0.00000 0.00001 0.00000 0.00001 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48987 D70 -2.47650 0.00000 0.00001 0.00000 0.00001 -2.47649 D71 -0.25569 0.00000 -0.00000 0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 -0.00000 -0.00000 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0.02159 D91 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 -0.00000 0.00000 0.00000 3.13434 D94 -0.00618 0.00000 -0.00000 0.00000 0.00000 -0.00618 D95 -0.00686 0.00000 -0.00000 0.00000 0.00000 -0.00686 D96 3.13581 -0.00000 -0.00000 0.00000 -0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 -0.00000 -0.00000 0.00000 0.00000 3.12465 D100 -0.01070 -0.00000 -0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 -0.00000 0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 -0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 -0.00000 0.00000 -0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 -0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.442488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708076 5.250751 7.303194 2 9 0 -1.091580 8.017502 3.885167 3 9 0 3.926351 9.708383 4.030414 4 8 0 3.114428 5.636640 4.849336 5 1 0 3.289045 5.419099 3.912004 6 7 0 5.231317 7.470077 0.931290 7 7 0 4.367650 6.040602 2.442229 8 7 0 4.965562 7.083309 3.066991 9 7 0 2.060519 7.508353 8.471418 10 7 0 -0.517430 9.401922 15.385891 11 6 0 4.550995 6.321887 1.164607 12 6 0 5.469472 7.922546 2.151283 13 6 0 4.957405 7.164347 4.517653 14 6 0 3.556736 6.923829 5.050516 15 6 0 2.444224 8.031716 4.946886 16 6 0 1.085431 7.559557 4.605729 17 6 0 0.142502 8.435625 4.209671 18 6 0 0.383097 9.855038 4.363929 19 6 0 1.672063 10.260695 4.334292 20 6 0 2.684701 9.396691 4.460482 21 6 0 3.107293 7.546326 6.302347 22 6 0 2.326258 6.878728 7.363699 23 6 0 1.051693 5.472456 8.871407 24 6 0 1.337739 6.723954 9.342314 25 6 0 0.940411 7.282701 10.649323 26 6 0 0.404824 6.470864 11.657060 27 6 0 0.026022 7.010868 12.875460 28 6 0 0.185228 8.382415 13.105110 29 6 0 0.725788 9.203161 12.109308 30 6 0 1.098993 8.652060 10.893527 31 6 0 -0.203346 8.946360 14.366523 32 1 0 4.181068 5.675177 0.382430 33 1 0 5.988360 8.832229 2.413359 34 1 0 0.853048 6.506344 4.692647 35 1 0 -0.451545 10.488796 4.658495 36 1 0 3.749337 8.320822 6.709088 37 1 0 0.490845 4.681450 9.347163 38 1 0 0.289943 5.404105 11.500377 39 1 0 -0.386418 6.375158 13.650508 40 1 0 0.849700 10.264944 12.289436 41 1 0 1.518067 9.281386 10.117693 42 1 0 5.348610 8.135690 4.806484 43 1 0 5.602514 6.381434 4.924261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213050 0.000000 3 F 5.958382 5.297150 0.000000 4 O 2.854497 4.928349 4.231896 0.000000 5 H 3.745394 5.093358 4.337988 0.977960 0.000000 6 N 7.611819 7.000292 4.039495 4.815994 4.106530 7 N 5.596979 5.982758 4.021155 2.743704 1.926108 8 N 5.649327 6.183130 2.983145 2.948949 2.508854 9 N 2.566268 5.588260 5.295656 4.211117 5.163576 10 N 9.354950 11.597970 12.197867 11.763789 12.728009 11 C 6.849217 6.489623 4.480110 4.013791 3.155271 12 C 6.915835 6.786956 3.016881 4.248658 3.757878 13 C 4.688200 6.141509 2.787938 2.416705 2.489202 14 C 3.360251 4.915384 2.988472 1.375851 1.905802 15 C 3.718584 3.691796 2.418229 2.488991 2.934360 16 C 3.604801 2.338439 3.608222 2.806027 3.149402 17 C 4.707900 1.342792 3.996192 4.132291 4.369070 18 C 5.620881 2.404251 3.561935 5.048828 5.322248 19 C 5.823677 3.587667 2.340769 4.871096 5.121915 20 C 5.120901 4.061213 1.350483 3.804452 4.060456 21 C 2.868652 4.867782 3.241454 2.399623 3.204976 22 C 1.742446 5.007854 4.655967 2.913076 3.869325 23 C 1.714434 5.994453 7.045704 4.523150 5.440981 24 C 2.542732 6.111899 6.619971 4.952346 5.915954 25 C 3.989325 7.100896 7.655699 6.409034 7.374318 26 C 4.705666 8.064343 9.002689 7.374482 8.331316 27 C 6.080910 9.115246 10.036134 8.708928 9.670811 28 C 6.766728 9.315081 9.904761 9.180266 10.145349 29 C 6.299616 8.505593 8.704446 8.434030 9.385372 30 C 4.983008 7.370100 7.497472 7.048899 7.999376 31 C 8.197663 10.559856 11.156623 10.608427 11.573044 32 H 7.361576 6.749553 5.444210 4.592652 3.649544 33 H 7.420127 7.277056 2.763041 4.940167 4.602357 34 H 3.020355 2.591756 4.487404 2.427916 2.779494 35 H 6.252640 2.667391 4.491046 6.024616 6.344375 36 H 3.734306 5.612576 3.021912 3.326653 4.056544 37 H 2.446133 6.592929 8.083352 5.293961 6.157516 38 H 4.432941 8.168836 9.356849 7.229671 8.159549 39 H 6.777875 9.927558 11.056969 9.500629 10.452824 40 H 7.123310 8.913546 8.831024 9.050154 9.980681 41 H 4.919708 6.874012 6.560269 6.602131 7.520918 42 H 5.273511 6.506830 2.257979 3.352411 3.524453 43 H 4.701532 6.969026 3.831067 2.598249 2.702386 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179789 6.620291 6.150428 0.000000 10 N 15.675319 14.237305 13.681902 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408454 12 C 1.322811 2.200085 1.340435 7.192817 14.600904 13 C 3.609779 2.432694 1.452947 4.913506 12.373324 14 C 4.480026 2.870685 2.438154 3.779272 11.382431 15 C 4.920197 3.733283 3.284908 3.583778 10.937170 16 C 5.540567 4.214370 4.201183 3.987100 11.053297 17 C 6.129935 5.168351 5.137740 4.764567 11.237310 18 C 6.401272 5.841190 5.510309 5.019177 11.067968 19 C 5.660058 5.353062 4.748575 4.984184 11.299080 20 C 4.759442 4.262510 3.534951 4.476944 11.385000 21 C 5.776292 4.330844 3.759664 2.408744 9.954528 22 C 7.082722 5.393570 5.046729 1.301571 8.877423 23 C 9.192671 7.256217 7.183624 2.307076 7.767970 24 C 9.298494 7.566935 7.257404 1.377009 6.865711 25 C 10.624836 8.980265 8.586812 2.459437 5.389942 26 C 11.804050 10.040031 9.744983 3.737115 4.831753 27 C 13.037222 11.342110 10.982275 4.876706 3.509237 28 C 13.209741 11.690755 11.193886 5.074623 2.595205 29 C 12.175856 10.803580 10.209454 4.229436 3.510141 30 C 10.849855 9.430178 8.869385 2.845911 4.832852 31 C 14.567789 13.096802 12.564553 6.476513 1.159869 32 H 2.150799 2.100267 3.131316 8.560899 16.157610 33 H 2.150605 3.228113 2.128866 7.340344 14.523650 34 H 5.851993 4.199253 4.459643 4.091590 11.162797 35 H 7.436373 6.922636 6.593578 5.452695 10.782516 36 H 6.025196 4.877274 4.034292 2.572551 9.729387 37 H 10.053628 8.034614 8.076668 3.349953 7.730829 38 H 11.848672 9.954038 9.787907 4.091136 5.633082 39 H 13.947627 12.179433 11.880908 5.839058 3.491421 40 H 12.490690 11.277788 10.588513 4.862318 3.493120 41 H 10.072690 8.805427 8.150409 2.479541 5.649043 42 H 3.933691 3.307775 2.068832 4.963551 12.162961 43 H 4.155327 2.793123 2.085135 5.137898 12.490907 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056005 3.614077 1.517783 0.000000 15 C 4.654850 4.120611 2.693074 1.573478 0.000000 16 C 5.038183 5.037448 3.893088 2.590238 1.478392 17 C 5.759784 5.733831 4.989418 3.827471 2.450419 18 C 6.331681 5.873800 5.309213 4.374399 2.812932 19 C 5.818020 4.965157 4.518237 3.898672 2.437182 20 C 4.878552 3.906463 3.186191 2.687681 1.468869 21 C 5.475390 4.790904 2.598837 1.468530 1.585099 22 C 6.609710 6.175648 3.886449 2.620482 2.680351 23 C 8.506551 8.407127 6.088698 4.793843 4.887823 24 C 8.795543 8.379665 6.047585 4.835642 4.717451 25 C 10.194083 9.650828 7.331277 6.190362 5.944768 26 C 11.282930 10.868203 8.495766 7.333904 7.184835 27 C 12.573550 12.061106 9.705412 8.585060 8.351773 28 C 12.879492 12.170499 9.899584 8.852740 8.472465 29 C 11.946566 11.104269 8.927293 7.939532 7.458257 30 C 10.582906 9.801026 7.599499 6.570240 6.128377 31 C 14.275231 13.507078 11.260957 10.247772 9.827297 32 H 1.080222 3.136796 4.463227 4.872366 5.422560 33 H 3.150749 1.079561 2.876239 4.063173 4.429500 34 H 5.114284 5.456696 4.160449 2.759038 2.218837 35 H 7.388896 6.923163 6.350475 5.378567 3.808660 36 H 5.948081 4.887850 2.756674 2.177050 2.211845 37 H 9.280629 9.331244 7.031294 5.734904 5.865357 38 H 11.217265 10.980694 8.581496 7.387977 7.381972 39 H 13.426787 12.996847 10.610763 9.476780 9.301062 40 H 12.369685 11.384695 9.321349 8.419801 7.838549 41 H 9.905304 8.995763 6.904444 5.948994 5.399694 42 H 4.146003 2.666483 1.086265 2.176918 2.909636 43 H 3.904387 3.175238 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777402 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639435 3.736326 4.063110 3.647044 2.644788 22 C 3.099932 4.140121 4.651119 4.587263 3.859700 23 C 4.749015 5.598105 6.322294 6.625519 6.125569 24 C 4.816340 5.540977 5.958133 6.140081 5.726266 25 C 6.051670 6.590524 6.814227 7.020212 6.768549 26 C 7.167269 7.706666 8.040079 8.342161 8.096236 27 C 8.355349 8.782904 8.981257 9.285601 9.141804 28 C 8.586439 8.895700 8.866567 9.092077 9.055701 29 C 7.689894 7.958241 7.780314 7.903461 7.898059 30 C 6.382017 6.755416 6.677972 6.777882 6.667309 31 C 9.942699 10.175564 10.060890 10.290302 10.328275 32 H 5.565080 6.211108 6.910004 6.552808 5.720078 33 H 5.519501 6.128464 6.022443 4.935677 3.927275 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326851 36 H 3.478511 4.389706 4.380086 3.703759 2.710567 37 H 5.578372 6.372519 7.184027 7.592900 7.136257 38 H 7.267390 7.897230 8.411206 8.766385 8.440127 39 H 9.239976 9.677534 9.946972 10.301777 10.149779 40 H 8.149481 8.314393 7.949805 7.997538 8.087868 41 H 5.790822 6.124721 5.892626 5.867751 5.777402 42 H 4.306615 5.248781 5.273360 4.272659 2.967533 43 H 4.679047 5.877250 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539755 1.475920 0.000000 26 C 6.093678 4.721357 3.029046 2.508472 1.400524 27 C 7.279201 5.973948 4.410346 3.779688 2.421918 28 C 7.450845 6.309428 5.209881 4.270527 2.794738 29 C 6.491338 5.521350 4.950593 3.765263 2.421938 30 C 5.131749 4.136492 3.768433 2.486132 1.399973 31 C 8.829007 7.727454 6.621135 5.705848 4.230073 32 H 6.300763 7.323044 9.049686 9.458540 10.885545 33 H 5.007825 6.460109 8.795745 8.607178 9.783349 34 H 2.958770 3.073033 4.309341 4.679923 6.007691 35 H 4.901603 5.297821 6.721013 6.270066 6.935892 36 H 1.085128 2.129156 4.479519 3.911480 4.949061 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288568 4.840785 2.737959 2.738085 2.162528 39 H 8.220287 6.865578 5.071769 4.653483 3.404588 40 H 6.952183 6.157075 5.889963 4.632744 3.404698 41 H 4.482515 3.743050 4.034684 2.678468 2.147337 42 H 2.758343 4.153784 6.486903 6.217222 7.368757 43 H 3.079321 4.114853 6.092304 6.150189 7.437999 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916813 13.233453 13.607441 12.724202 11.350955 33 H 11.054317 12.178767 12.173422 11.038282 9.790383 34 H 6.978912 8.239960 8.644949 7.892773 6.566239 35 H 8.115236 8.935467 8.728552 7.652031 6.682319 36 H 6.252242 7.321420 7.322278 6.251619 4.964228 37 H 2.923188 4.253367 5.283248 5.303821 4.304280 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610637 9.731575 9.776941 8.708687 7.441638 43 H 8.506149 9.732164 10.013850 9.130690 7.814703 31 32 33 34 35 31 C 0.000000 32 H 15.015945 0.000000 33 H 13.462109 4.166288 0.000000 34 H 10.032623 5.508587 6.080815 0.000000 35 H 9.832931 7.932009 7.018348 4.190829 0.000000 36 H 8.640099 6.871131 4.871144 3.968230 5.152906 37 H 6.623091 9.745341 9.773907 5.012579 7.523096 38 H 4.583197 11.782321 11.260456 6.919336 8.556590 39 H 2.675307 14.049690 13.150988 9.044155 9.888506 40 H 2.676166 13.188661 11.224767 8.475747 7.744327 41 H 4.596527 10.717820 8.918633 6.129782 5.927905 42 H 11.084934 5.195145 2.573225 4.783075 6.261055 43 H 11.377310 4.811188 3.529858 4.756750 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590227 2.280115 0.000000 39 H 8.311039 4.707124 2.454276 0.000000 40 H 6.582384 6.321484 4.956178 4.302434 0.000000 41 H 4.185671 4.775805 4.295743 4.955199 2.475998 42 H 2.492359 7.493159 8.823825 10.686757 8.987129 43 H 3.221972 6.970019 8.510222 10.583701 9.587320 41 42 43 41 H 0.000000 42 H 6.647904 0.000000 43 H 7.215551 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252947 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3151165064 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2809855072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000016 -0.000013 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3454 1172. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2527 1767. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001615 -0.000000296 0.000000095 2 9 -0.000000157 -0.000002516 -0.000000213 3 9 -0.000001483 0.000001157 0.000000087 4 8 0.000001581 0.000000657 0.000000075 5 1 0.000001728 0.000000626 0.000000204 6 7 0.000000330 0.000002027 0.000000028 7 7 0.000001580 0.000001419 0.000000220 8 7 0.000000462 0.000001816 0.000000076 9 7 0.000000018 0.000000014 0.000000019 10 7 -0.000001693 -0.000001557 -0.000000310 11 6 0.000001114 0.000001291 0.000000263 12 6 -0.000000030 0.000002135 0.000000393 13 6 0.000000523 0.000001956 0.000000064 14 6 0.000000393 0.000000607 0.000000136 15 6 -0.000000177 0.000000461 -0.000000064 16 6 0.000000202 -0.000000896 0.000000042 17 6 -0.000000566 -0.000001605 -0.000000129 18 6 -0.000001594 -0.000001535 -0.000000180 19 6 -0.000001549 -0.000000373 -0.000000155 20 6 -0.000001230 0.000000058 -0.000000171 21 6 0.000000249 0.000000686 -0.000000007 22 6 0.000000427 0.000000110 0.000000025 23 6 0.000001474 -0.000000688 0.000000042 24 6 0.000000442 -0.000000518 0.000000046 25 6 0.000000047 -0.000000675 -0.000000029 26 6 0.000000584 -0.000001012 -0.000000108 27 6 0.000000099 -0.000001422 -0.000000098 28 6 -0.000000834 -0.000001212 -0.000000309 29 6 -0.000001329 -0.000000648 -0.000000295 30 6 -0.000000960 -0.000000653 -0.000000131 31 6 -0.000001481 -0.000001139 0.000000212 32 1 0.000001730 0.000001106 0.000000174 33 1 -0.000000725 0.000002592 0.000000125 34 1 0.000000879 -0.000001076 0.000000004 35 1 -0.000002022 -0.000001974 -0.000000343 36 1 -0.000000520 0.000001121 0.000000071 37 1 0.000001965 -0.000001065 0.000000054 38 1 0.000001322 -0.000001101 0.000000023 39 1 0.000000514 -0.000001491 -0.000000041 40 1 -0.000002190 -0.000000660 -0.000000166 41 1 -0.000001389 -0.000000300 -0.000000103 42 1 -0.000000319 0.000002180 0.000000131 43 1 0.000000968 0.000002394 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002592 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000073 Search for a local minimum. Step number 61 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 61 DE= -2.23D-11 DEPred=-3.44D-11 R= 6.47D-01 Trust test= 6.47D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00153 0.00183 0.00361 0.00959 0.01114 Eigenvalues --- 0.01247 0.01488 0.01512 0.01578 0.01801 Eigenvalues --- 0.01877 0.01906 0.01965 0.02040 0.02091 Eigenvalues --- 0.02099 0.02146 0.02155 0.02161 0.02193 Eigenvalues --- 0.02200 0.02213 0.02224 0.02247 0.02374 Eigenvalues --- 0.02457 0.02496 0.02531 0.02591 0.02626 Eigenvalues --- 0.02819 0.03323 0.04999 0.05241 0.05363 Eigenvalues --- 0.05695 0.05907 0.06568 0.06822 0.07233 Eigenvalues --- 0.07656 0.08291 0.09152 0.10130 0.12233 Eigenvalues --- 0.12982 0.15133 0.15835 0.15916 0.15959 Eigenvalues --- 0.15994 0.16001 0.16011 0.16022 0.16113 Eigenvalues --- 0.16721 0.17701 0.18285 0.20241 0.20802 Eigenvalues --- 0.22018 0.22593 0.22862 0.22961 0.23822 Eigenvalues --- 0.23941 0.24360 0.24428 0.24580 0.24944 Eigenvalues --- 0.24997 0.25128 0.25476 0.25992 0.27921 Eigenvalues --- 0.28911 0.29993 0.30440 0.30840 0.32281 Eigenvalues --- 0.33204 0.33528 0.34386 0.34772 0.34999 Eigenvalues --- 0.35121 0.35152 0.35257 0.35353 0.35414 Eigenvalues --- 0.35437 0.35470 0.35610 0.35692 0.35777 Eigenvalues --- 0.35985 0.36127 0.36741 0.40306 0.40991 Eigenvalues --- 0.42121 0.42547 0.44240 0.45827 0.46622 Eigenvalues --- 0.46721 0.47858 0.48430 0.48990 0.50370 Eigenvalues --- 0.50762 0.51020 0.51723 0.52327 0.53338 Eigenvalues --- 0.55090 0.56682 0.56972 0.58091 0.61066 Eigenvalues --- 0.64472 0.68600 1.28433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-9.78984190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36150 0.63850 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 -0.00000 -0.00000 3.29274 R2 3.23981 0.00000 -0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 -0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 0.00000 2.45961 R14 2.60217 -0.00000 -0.00000 0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 -0.00000 0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R17 2.04007 0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 0.00000 -0.00000 2.79375 R24 2.77576 -0.00000 -0.00000 0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 -0.00000 0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 0.00000 2.52677 R32 2.79154 0.00000 -0.00000 0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 -0.00000 0.00000 0.00000 2.78908 R37 2.64661 -0.00000 -0.00000 0.00000 0.00000 2.64661 R38 2.64557 -0.00000 -0.00000 0.00000 0.00000 2.64557 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 -0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 -0.00000 0.00000 2.04836 R43 2.64390 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 -0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 -0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 0.00000 1.86592 A3 1.79411 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0.00000 0.00000 2.11846 A59 2.08780 -0.00000 -0.00000 0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 0.00000 -0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 -0.00000 0.00000 0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 -0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 0.00000 -0.00000 0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 -0.00000 0.00000 0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 -0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 A77 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0.00000 0.00000 -0.90097 D37 2.89166 -0.00000 0.00000 0.00000 0.00000 2.89166 D38 1.58609 0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03362 0.00000 -0.00000 -0.00000 -0.00000 -0.03362 D40 -2.58405 0.00000 -0.00000 0.00000 -0.00000 -2.58405 D41 2.44632 0.00000 -0.00000 -0.00000 -0.00001 2.44631 D42 -0.10412 0.00000 -0.00001 0.00000 -0.00000 -0.10412 D43 0.07995 -0.00000 0.00000 0.00000 0.00000 0.07995 D44 2.67474 -0.00000 0.00000 -0.00000 0.00000 2.67475 D45 -2.39599 -0.00000 0.00000 0.00000 0.00000 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 0.00000 0.00001 0.00000 0.00001 -2.88747 D48 0.27081 0.00000 0.00000 0.00000 0.00001 0.27081 D49 -0.26607 0.00000 0.00001 -0.00000 0.00000 -0.26607 D50 2.89221 -0.00000 0.00000 -0.00000 0.00000 2.89221 D51 2.29320 0.00000 0.00001 0.00000 0.00001 2.29321 D52 -0.83170 0.00000 0.00000 0.00000 0.00001 -0.83170 D53 0.04287 -0.00000 -0.00001 0.00000 -0.00001 0.04286 D54 3.07869 -0.00000 -0.00001 -0.00000 -0.00001 3.07868 D55 -2.52965 -0.00000 -0.00001 0.00000 -0.00001 -2.52966 D56 0.50616 -0.00000 -0.00001 0.00000 -0.00000 0.50616 D57 1.20081 -0.00000 -0.00001 0.00000 -0.00001 1.20080 D58 -2.04656 -0.00000 -0.00001 -0.00000 -0.00001 -2.04657 D59 -0.22920 -0.00000 -0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 -0.00000 -0.00000 -0.00000 -0.00000 -2.56899 D61 2.28200 -0.00000 -0.00000 0.00000 0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 -0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 -0.00000 -0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02780 -0.00000 0.00000 -0.00000 0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 0.00000 2.91935 D67 -2.84251 0.00000 -0.00000 0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 -0.00000 0.00000 -0.00000 0.47431 D69 0.48987 -0.00000 -0.00000 0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 -0.00000 0.00000 -0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25569 D72 2.69896 0.00000 0.00000 -0.00000 0.00000 2.69896 D73 2.78066 0.00000 0.00001 -0.00000 0.00000 2.78066 D74 -0.25187 -0.00000 0.00000 -0.00000 0.00000 -0.25187 D75 -0.06324 -0.00000 -0.00001 -0.00002 -0.00002 -0.06327 D76 3.06195 -0.00000 -0.00000 -0.00002 -0.00002 3.06193 D77 1.27096 -0.00000 -0.00000 -0.00001 -0.00002 1.27094 D78 -1.88704 -0.00000 -0.00000 -0.00002 -0.00002 -1.88705 D79 -2.67953 -0.00000 -0.00001 -0.00001 -0.00002 -2.67955 D80 0.44566 -0.00000 -0.00000 -0.00001 -0.00002 0.44564 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13962 0.00000 -0.00000 0.00000 0.00000 3.13963 D83 -3.12179 0.00000 0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 0.00000 -0.00000 0.00000 -0.00000 0.00988 D85 -2.95342 -0.00000 0.00000 -0.00002 -0.00002 -2.95344 D86 0.18857 -0.00000 0.00000 -0.00002 -0.00002 0.18856 D87 0.19851 -0.00000 0.00000 -0.00002 -0.00002 0.19849 D88 -2.94268 -0.00000 0.00001 -0.00002 -0.00002 -2.94270 D89 -3.13236 -0.00000 0.00000 -0.00000 -0.00000 -3.13236 D90 0.02159 -0.00000 0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 -0.00000 0.00000 0.00000 3.13434 D94 -0.00618 0.00000 -0.00000 0.00000 0.00000 -0.00617 D95 -0.00686 0.00000 -0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 -0.00000 -0.00000 0.00000 0.00000 3.12465 D100 -0.01070 0.00000 -0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 0.00000 -0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00179 0.00000 -0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.422063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708047 5.250765 7.303186 2 9 0 -1.091575 8.017472 3.885115 3 9 0 3.926344 9.708390 4.030425 4 8 0 3.114433 5.636643 4.849344 5 1 0 3.289058 5.419098 3.912014 6 7 0 5.231321 7.470082 0.931301 7 7 0 4.367666 6.040602 2.442242 8 7 0 4.965566 7.083316 3.067003 9 7 0 2.060511 7.508358 8.471420 10 7 0 -0.517385 9.401910 15.385917 11 6 0 4.551011 6.321885 1.164619 12 6 0 5.469469 7.922556 2.151293 13 6 0 4.957404 7.164357 4.517665 14 6 0 3.556733 6.923835 5.050521 15 6 0 2.444215 8.031715 4.946879 16 6 0 1.085429 7.559547 4.605709 17 6 0 0.142500 8.435606 4.209632 18 6 0 0.383084 9.855021 4.363882 19 6 0 1.672048 10.260688 4.334262 20 6 0 2.684689 9.396690 4.460472 21 6 0 3.107278 7.546335 6.302346 22 6 0 2.326242 6.878736 7.363697 23 6 0 1.051669 5.472467 8.871401 24 6 0 1.337727 6.723960 9.342314 25 6 0 0.940409 7.282703 10.649328 26 6 0 0.404801 6.470868 11.657056 27 6 0 0.026011 7.010868 12.875461 28 6 0 0.185250 8.382409 13.105126 29 6 0 0.725830 9.203153 12.109333 30 6 0 1.099024 8.652055 10.893546 31 6 0 -0.203311 8.946350 14.366545 32 1 0 4.181092 5.675170 0.382443 33 1 0 5.988347 8.832245 2.413369 34 1 0 0.853051 6.506333 4.692632 35 1 0 -0.451567 10.488776 4.658431 36 1 0 3.749314 8.320836 6.709088 37 1 0 0.490817 4.681462 9.347155 38 1 0 0.289895 5.404114 11.500362 39 1 0 -0.386446 6.375161 13.650501 40 1 0 0.849767 10.264931 12.289472 41 1 0 1.518113 9.281380 10.117720 42 1 0 5.348604 8.135703 4.806494 43 1 0 5.602513 6.381447 4.924277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213038 0.000000 3 F 5.958374 5.297152 0.000000 4 O 2.854498 4.928345 4.231897 0.000000 5 H 3.745393 5.093350 4.337992 0.977960 0.000000 6 N 7.611816 7.000262 4.039499 4.815992 4.106528 7 N 5.596980 5.982743 4.021164 2.743705 1.926109 8 N 5.649329 6.183115 2.983149 2.948949 2.508854 9 N 2.566267 5.588295 5.295650 4.211116 5.163576 10 N 9.354951 11.598052 12.197863 11.763788 12.728010 11 C 6.849214 6.489598 4.480118 4.013790 3.155270 12 C 6.915834 6.786932 3.016881 4.248656 3.757877 13 C 4.688206 6.141504 2.787936 2.416705 2.489201 14 C 3.360253 4.915382 2.988470 1.375851 1.905803 15 C 3.718577 3.691796 2.418229 2.488991 2.934361 16 C 3.604790 2.338439 3.608223 2.806025 3.149399 17 C 4.707890 1.342792 3.996194 4.132289 4.369064 18 C 5.620872 2.404251 3.561935 5.048827 5.322244 19 C 5.823670 3.587668 2.340769 4.871096 5.121914 20 C 5.120893 4.061213 1.350483 3.804452 4.060457 21 C 2.868653 4.867786 3.241447 2.399623 3.204975 22 C 1.742446 5.007866 4.655961 2.913076 3.869324 23 C 1.714434 5.994464 7.045697 4.523151 5.440981 24 C 2.542732 6.111932 6.619965 4.952346 5.915954 25 C 3.989325 7.100945 7.655693 6.409033 7.374318 26 C 4.705666 8.064378 9.002683 7.374481 8.331316 27 C 6.080910 9.115294 10.036129 8.708926 9.670811 28 C 6.766729 9.315152 9.904757 9.180266 10.145350 29 C 6.299617 8.505678 8.704442 8.434030 9.385374 30 C 4.983009 7.370178 7.497467 7.048898 7.999378 31 C 8.197664 10.559934 11.156619 10.608426 11.573045 32 H 7.361572 6.749527 5.444220 4.592652 3.649544 33 H 7.420126 7.277031 2.763034 4.940165 4.602355 34 H 3.020341 2.591755 4.487406 2.427914 2.779491 35 H 6.252633 2.667390 4.491046 6.024616 6.344371 36 H 3.734309 5.612581 3.021900 3.326652 4.056543 37 H 2.446132 6.592936 8.083345 5.293962 6.157516 38 H 4.432941 8.168849 9.356843 7.229670 8.159548 39 H 6.777875 9.927596 11.056964 9.500628 10.452823 40 H 7.123311 8.913647 8.831021 9.050153 9.980683 41 H 4.919709 6.874103 6.560265 6.602131 7.520921 42 H 5.273517 6.506829 2.257975 3.352410 3.524453 43 H 4.701544 6.969021 3.831065 2.598248 2.702382 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179786 6.620291 6.150425 0.000000 10 N 15.675315 14.237305 13.681896 7.618488 0.000000 11 C 1.354849 1.321006 2.090621 7.810227 15.408455 12 C 1.322811 2.200085 1.340435 7.192813 14.600897 13 C 3.609779 2.432693 1.452947 4.913502 12.373312 14 C 4.480023 2.870686 2.438153 3.779271 11.382429 15 C 4.920189 3.733283 3.284906 3.583786 10.937186 16 C 5.540551 4.214365 4.201176 3.987120 11.053334 17 C 6.129910 5.168340 5.137729 4.764597 11.237372 18 C 6.401246 5.841181 5.510298 5.019208 11.068035 19 C 5.660040 5.353058 4.748568 4.984205 11.299124 20 C 4.759433 4.262510 3.534948 4.476952 11.385019 21 C 5.776288 4.330845 3.759663 2.408743 9.954527 22 C 7.082718 5.393570 5.046728 1.301571 8.877423 23 C 9.192668 7.256218 7.183625 2.307076 7.767971 24 C 9.298490 7.566935 7.257403 1.377009 6.865711 25 C 10.624833 8.980265 8.586809 2.459437 5.389942 26 C 11.804047 10.040031 9.744982 3.737116 4.831753 27 C 13.037219 11.342110 10.982272 4.876706 3.509237 28 C 13.209738 11.690755 11.193881 5.074623 2.595205 29 C 12.175852 10.803580 10.209447 4.229434 3.510141 30 C 10.849851 9.430178 8.869378 2.845909 4.832852 31 C 14.567786 13.096802 12.564547 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560899 16.157615 33 H 2.150605 3.228113 2.128866 7.340337 14.523638 34 H 5.851980 4.199248 4.459637 4.091608 11.162832 35 H 7.436345 6.922626 6.593567 5.452735 10.782605 36 H 6.025193 4.877274 4.034292 2.572546 9.729378 37 H 10.053625 8.034615 8.076669 3.349953 7.730831 38 H 11.848669 9.954038 9.787909 4.091139 5.633082 39 H 13.947624 12.179433 11.880907 5.839060 3.491421 40 H 12.490686 11.277788 10.588504 4.862316 3.493120 41 H 10.072686 8.805428 8.150401 2.479538 5.649042 42 H 3.933692 3.307775 2.068832 4.963547 12.162947 43 H 4.155329 2.793120 2.085135 5.137892 12.490888 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056004 3.614074 1.517783 0.000000 15 C 4.654846 4.120604 2.693075 1.573479 0.000000 16 C 5.038171 5.037434 3.893086 2.590238 1.478391 17 C 5.759764 5.733810 4.989414 3.827470 2.450419 18 C 6.331662 5.873779 5.309211 4.374399 2.812932 19 C 5.818009 4.965140 4.518237 3.898673 2.437183 20 C 4.878548 3.906453 3.186191 2.687681 1.468869 21 C 5.475388 4.790901 2.598838 1.468530 1.585099 22 C 6.609708 6.175645 3.886450 2.620482 2.680352 23 C 8.506550 8.407125 6.088701 4.793844 4.887823 24 C 8.795542 8.379661 6.047583 4.835641 4.717457 25 C 10.194082 9.650823 7.331272 6.190361 5.944777 26 C 11.282928 10.868201 8.495765 7.333904 7.184840 27 C 12.573549 12.061102 9.705408 8.585060 8.351782 28 C 12.879492 12.170492 9.899575 8.852739 8.472479 29 C 11.946567 11.104260 8.927280 7.939529 7.458275 30 C 10.582907 9.801018 7.599487 6.570237 6.128394 31 C 14.275232 13.507071 11.260947 10.247770 9.827312 32 H 1.080222 3.136797 4.463227 4.872365 5.422557 33 H 3.150749 1.079561 2.876240 4.063170 4.429491 34 H 5.114274 5.456685 4.160447 2.759038 2.218837 35 H 7.388875 6.923141 6.350475 5.378569 3.808662 36 H 5.948080 4.887848 2.756676 2.177049 2.211844 37 H 9.280627 9.331243 7.031297 5.734905 5.865355 38 H 11.217263 10.980694 8.581501 7.387979 7.381973 39 H 13.426785 12.996844 10.610762 9.476780 9.301068 40 H 12.369687 11.384684 9.321332 8.419798 7.838571 41 H 9.905306 8.995753 6.904428 5.948991 5.399715 42 H 4.146003 2.666483 1.086265 2.176918 2.909638 43 H 3.904386 3.175241 1.092908 2.120222 3.563530 16 17 18 19 20 16 C 0.000000 17 C 1.346652 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777403 2.384527 1.351618 0.000000 20 C 2.440046 2.729345 2.348783 1.337110 0.000000 21 C 2.639437 3.736330 4.063115 3.647048 2.644787 22 C 3.099938 4.140132 4.651131 4.587270 3.859701 23 C 4.749018 5.598113 6.322302 6.625523 6.125567 24 C 4.816356 5.541004 5.958160 6.140098 5.726271 25 C 6.051694 6.590563 6.814268 7.020238 6.768559 26 C 7.167284 7.706693 8.040108 8.342179 8.096242 27 C 8.355370 8.782940 8.981296 9.285626 9.141814 28 C 8.586472 8.895755 8.866626 9.092115 9.055716 29 C 7.689936 7.958308 7.780386 7.903508 7.898079 30 C 6.382057 6.755479 6.678039 6.777925 6.667328 31 C 9.942735 10.175624 10.060954 10.290343 10.328293 32 H 5.565068 6.211088 6.909984 6.552797 5.720075 33 H 5.519486 6.128442 6.022420 4.935658 3.927262 34 H 1.082042 2.111934 3.397448 3.859322 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326851 36 H 3.478513 4.389710 4.380093 3.703763 2.710565 37 H 5.578373 6.372524 7.184032 7.592902 7.136254 38 H 7.267393 7.897240 8.411218 8.766393 8.440128 39 H 9.239992 9.677563 9.947004 10.301798 10.149786 40 H 8.149531 8.314473 7.949892 7.997595 8.087893 41 H 5.790871 6.124797 5.892707 5.867804 5.777426 42 H 4.306615 5.248781 5.273362 4.272661 2.967535 43 H 4.679045 5.877247 6.294616 5.553844 4.221434 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093679 4.721358 3.029045 2.508472 1.400524 27 C 7.279201 5.973949 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209882 4.270527 2.794738 29 C 6.491335 5.521349 4.950595 3.765263 2.421938 30 C 5.131746 4.136492 3.768434 2.486132 1.399973 31 C 8.829006 7.727454 6.621136 5.705849 4.230073 32 H 6.300761 7.323042 9.049684 9.458540 10.885546 33 H 5.007821 6.460105 8.795742 8.607173 9.783342 34 H 2.958771 3.073038 4.309344 4.679938 6.007713 35 H 4.901612 5.297836 6.721026 6.270102 6.935946 36 H 1.085128 2.129155 4.479519 3.911477 4.949056 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288571 4.840787 2.737957 2.738086 2.162528 39 H 8.220288 6.865579 5.071768 4.653483 3.404588 40 H 6.952179 6.157074 5.889965 4.632744 3.404698 41 H 4.482511 3.743049 4.034687 2.678468 2.147337 42 H 2.758345 4.153784 6.486905 6.217219 7.368751 43 H 3.079324 4.114854 6.092308 6.150185 7.437990 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916812 13.233453 13.607445 12.724207 11.350960 33 H 11.054313 12.178762 12.173412 11.038269 9.790371 34 H 6.978925 8.239979 8.644980 7.892812 6.566275 35 H 8.115276 8.935520 8.728629 7.652126 6.682405 36 H 6.252242 7.321418 7.322270 6.251606 4.964216 37 H 2.923186 4.253366 5.283250 5.303824 4.304283 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610636 9.731571 9.776930 8.708670 7.441623 43 H 8.506146 9.732157 10.013835 9.130668 7.814682 31 32 33 34 35 31 C 0.000000 32 H 15.015949 0.000000 33 H 13.462098 4.166288 0.000000 34 H 10.032656 5.508577 6.080803 0.000000 35 H 9.833015 7.931986 7.018325 4.190829 0.000000 36 H 8.640090 6.871129 4.871140 3.968231 5.152917 37 H 6.623093 9.745339 9.773905 5.012579 7.523105 38 H 4.583197 11.782318 11.260457 6.919337 8.556610 39 H 2.675308 14.049689 13.150984 9.044169 9.888549 40 H 2.676166 13.188668 11.224750 8.475792 7.744441 41 H 4.596527 10.717827 8.918618 6.129826 5.928008 42 H 11.084921 5.195145 2.573226 4.783075 6.261059 43 H 11.377291 4.811187 3.529863 4.756748 7.320704 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590232 2.280109 0.000000 39 H 8.311040 4.707122 2.454275 0.000000 40 H 6.582367 6.321487 4.956177 4.302434 0.000000 41 H 4.185651 4.775809 4.295743 4.955199 2.475998 42 H 2.492361 7.493161 8.823830 10.686756 8.987107 43 H 3.221976 6.970024 8.510229 10.583698 9.587291 41 42 43 41 H 0.000000 42 H 6.647883 0.000000 43 H 7.215524 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252940 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3146435790 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2805125905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 68. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1804 1312. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001627 -0.000000374 0.000000123 2 9 -0.000000168 -0.000002532 -0.000000185 3 9 -0.000001285 0.000001168 -0.000000063 4 8 0.000001628 0.000000695 0.000000094 5 1 0.000001716 0.000000647 0.000000186 6 7 0.000000478 0.000001921 0.000000197 7 7 0.000001210 0.000001301 0.000000101 8 7 0.000000547 0.000001899 0.000000100 9 7 -0.000000075 0.000000002 -0.000000054 10 7 -0.000001749 -0.000001502 -0.000000194 11 6 0.000001157 0.000001442 0.000000319 12 6 0.000000086 0.000002134 0.000000036 13 6 0.000000371 0.000001943 0.000000273 14 6 0.000000255 0.000000519 0.000000109 15 6 0.000000023 0.000000335 0.000000090 16 6 0.000000025 -0.000000863 -0.000000036 17 6 -0.000000473 -0.000001633 -0.000000160 18 6 -0.000001317 -0.000001235 -0.000000153 19 6 -0.000001917 -0.000000681 -0.000000144 20 6 -0.000001455 0.000000298 -0.000000142 21 6 0.000000294 0.000000705 -0.000000044 22 6 0.000000471 0.000000183 0.000000056 23 6 0.000001542 -0.000000683 0.000000035 24 6 0.000000456 -0.000000497 0.000000019 25 6 0.000000055 -0.000000655 -0.000000042 26 6 0.000000578 -0.000001027 -0.000000083 27 6 0.000000122 -0.000001141 -0.000000005 28 6 -0.000000887 -0.000001165 -0.000000183 29 6 -0.000001452 -0.000000755 -0.000000086 30 6 -0.000000962 -0.000000654 -0.000000107 31 6 -0.000001325 -0.000001341 -0.000000231 32 1 0.000001715 0.000001131 0.000000209 33 1 -0.000000668 0.000002545 0.000000168 34 1 0.000000892 -0.000001108 -0.000000023 35 1 -0.000001969 -0.000002032 -0.000000276 36 1 -0.000000530 0.000001119 0.000000077 37 1 0.000001964 -0.000001088 0.000000061 38 1 0.000001338 -0.000001124 0.000000021 39 1 0.000000539 -0.000001498 -0.000000075 40 1 -0.000002206 -0.000000696 -0.000000205 41 1 -0.000001388 -0.000000295 -0.000000137 42 1 -0.000000303 0.000002230 0.000000125 43 1 0.000001043 0.000002357 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002545 RMS 0.000001007 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 0.000000043 Search for a local minimum. Step number 62 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 62 DE= 1.05D-11 DEPred=-2.42D-11 R=-4.32D-01 Trust test=-4.32D-01 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00168 0.00248 0.00280 0.00951 0.01109 Eigenvalues --- 0.01231 0.01498 0.01535 0.01575 0.01801 Eigenvalues --- 0.01877 0.01908 0.01971 0.02034 0.02092 Eigenvalues --- 0.02099 0.02145 0.02154 0.02160 0.02193 Eigenvalues --- 0.02200 0.02213 0.02225 0.02247 0.02371 Eigenvalues --- 0.02463 0.02510 0.02534 0.02584 0.02629 Eigenvalues --- 0.02857 0.03334 0.04865 0.05203 0.05393 Eigenvalues --- 0.05661 0.05887 0.06546 0.06658 0.07229 Eigenvalues --- 0.07603 0.08281 0.09129 0.10001 0.12186 Eigenvalues --- 0.13091 0.15143 0.15829 0.15895 0.15955 Eigenvalues --- 0.15995 0.16001 0.16009 0.16027 0.16116 Eigenvalues --- 0.16636 0.17693 0.18325 0.20335 0.20801 Eigenvalues --- 0.22016 0.22418 0.22837 0.22956 0.23826 Eigenvalues --- 0.23963 0.24341 0.24420 0.24590 0.24935 Eigenvalues --- 0.25001 0.25117 0.25474 0.25991 0.28033 Eigenvalues --- 0.28992 0.30017 0.30510 0.30799 0.32314 Eigenvalues --- 0.33201 0.33669 0.34354 0.34780 0.34995 Eigenvalues --- 0.35093 0.35144 0.35255 0.35354 0.35413 Eigenvalues --- 0.35438 0.35455 0.35620 0.35694 0.35779 Eigenvalues --- 0.35985 0.36129 0.36656 0.40478 0.40851 Eigenvalues --- 0.42129 0.42547 0.44514 0.45819 0.46584 Eigenvalues --- 0.46674 0.47905 0.48550 0.49016 0.50365 Eigenvalues --- 0.50652 0.51075 0.51727 0.52365 0.53324 Eigenvalues --- 0.55279 0.56679 0.56999 0.58098 0.61073 Eigenvalues --- 0.64472 0.68567 1.28395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.68411927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67613788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79375 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64390 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00736 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A26 2.02658 -0.00000 0.00000 0.00000 0.00000 2.02658 A27 2.16561 0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07603 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A30 2.09352 0.00000 0.00000 0.00000 0.00000 2.09353 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 -0.00000 -0.00000 2.08256 A33 2.10188 -0.00000 0.00000 0.00000 0.00000 2.10188 A34 2.10833 -0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 -0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 -0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 -0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 0.00000 0.00000 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0.00002 1.21646 D23 2.27302 0.00000 0.00000 0.00003 0.00003 2.27305 D24 0.12052 0.00000 0.00000 0.00003 0.00003 0.12055 D25 -1.95261 0.00000 0.00000 0.00003 0.00003 -1.95257 D26 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D27 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D30 1.17441 0.00000 0.00000 0.00000 0.00000 1.17441 D31 -1.31615 -0.00000 0.00000 -0.00000 -0.00000 -1.31616 D32 -2.62172 0.00000 0.00000 -0.00000 -0.00000 -2.62172 D33 -2.99869 0.00000 0.00000 0.00000 0.00000 -2.99869 D34 0.79394 -0.00000 0.00000 -0.00000 -0.00000 0.79394 D35 -0.51163 0.00000 0.00000 -0.00000 -0.00000 -0.51163 D36 -0.90097 0.00000 0.00000 -0.00000 -0.00000 -0.90097 D37 2.89166 -0.00000 0.00000 -0.00000 -0.00000 2.89166 D38 1.58609 0.00000 0.00000 -0.00000 -0.00000 1.58609 D39 -0.03362 0.00000 0.00000 0.00001 0.00001 -0.03361 D40 -2.58405 0.00000 0.00000 0.00001 0.00001 -2.58405 D41 2.44631 0.00000 0.00000 0.00001 0.00001 2.44632 D42 -0.10412 0.00000 0.00000 0.00001 0.00001 -0.10411 D43 0.07995 -0.00000 0.00000 -0.00001 -0.00001 0.07994 D44 2.67475 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 0.00000 0.00000 -0.00000 -0.00000 -2.39599 D46 0.19881 0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88747 -0.00000 0.00000 -0.00001 -0.00001 -2.88748 D48 0.27081 -0.00000 0.00000 -0.00001 -0.00001 0.27080 D49 -0.26607 -0.00000 0.00000 -0.00001 -0.00001 -0.26608 D50 2.89221 0.00000 0.00000 -0.00001 -0.00001 2.89220 D51 2.29321 0.00000 0.00000 -0.00001 -0.00001 2.29320 D52 -0.83170 0.00000 0.00000 -0.00001 -0.00001 -0.83170 D53 0.04286 -0.00000 0.00000 0.00002 0.00002 0.04287 D54 3.07868 -0.00000 0.00000 0.00001 0.00001 3.07869 D55 -2.52966 0.00000 0.00000 0.00001 0.00001 -2.52965 D56 0.50616 0.00000 0.00000 0.00001 0.00001 0.50617 D57 1.20080 0.00000 0.00000 0.00002 0.00002 1.20082 D58 -2.04657 0.00000 0.00000 0.00002 0.00002 -2.04655 D59 -0.22920 -0.00000 0.00000 0.00001 0.00001 -0.22920 D60 -2.56899 0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02780 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 0.00001 0.00001 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00001 0.00001 -2.47649 D71 -0.25569 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69896 D73 2.78066 0.00000 0.00000 -0.00001 -0.00001 2.78065 D74 -0.25187 -0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06327 0.00000 0.00000 0.00002 0.00002 -0.06325 D76 3.06193 0.00000 0.00000 0.00002 0.00002 3.06195 D77 1.27094 0.00000 0.00000 0.00002 0.00002 1.27095 D78 -1.88705 0.00000 0.00000 0.00002 0.00002 -1.88704 D79 -2.67955 0.00000 0.00000 0.00002 0.00002 -2.67954 D80 0.44564 0.00000 0.00000 0.00002 0.00002 0.44566 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D83 -3.12179 0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95344 -0.00000 0.00000 0.00000 0.00000 -2.95344 D86 0.18856 0.00000 0.00000 0.00000 0.00000 0.18856 D87 0.19849 -0.00000 0.00000 0.00000 0.00000 0.19849 D88 -2.94270 0.00000 0.00000 0.00000 0.00000 -2.94269 D89 -3.13236 0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02159 D91 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D94 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00685 0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12465 0.00000 0.00000 0.00000 0.00000 3.12465 D100 -0.01070 0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.362926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708077 5.250751 7.303194 2 9 0 -1.091587 8.017488 3.885174 3 9 0 3.926338 9.708379 4.030394 4 8 0 3.114431 5.636638 4.849337 5 1 0 3.289041 5.419101 3.912002 6 7 0 5.231341 7.470077 0.931293 7 7 0 4.367638 6.040618 2.442226 8 7 0 4.965563 7.083315 3.066992 9 7 0 2.060517 7.508354 8.471416 10 7 0 -0.517422 9.401925 15.385893 11 6 0 4.550997 6.321899 1.164604 12 6 0 5.469495 7.922543 2.151287 13 6 0 4.957403 7.164351 4.517654 14 6 0 3.556734 6.923830 5.050515 15 6 0 2.444221 8.031712 4.946884 16 6 0 1.085427 7.559550 4.605730 17 6 0 0.142495 8.435615 4.209675 18 6 0 0.383087 9.855028 4.363932 19 6 0 1.672051 10.260687 4.334289 20 6 0 2.684693 9.396687 4.460474 21 6 0 3.107290 7.546327 6.302345 22 6 0 2.326256 6.878729 7.363698 23 6 0 1.051694 5.472456 8.871408 24 6 0 1.337737 6.723955 9.342314 25 6 0 0.940411 7.282703 10.649323 26 6 0 0.404811 6.470868 11.657055 27 6 0 0.026012 7.010872 12.875456 28 6 0 0.185231 8.382417 13.105110 29 6 0 0.725803 9.203160 12.109313 30 6 0 1.099006 8.652058 10.893531 31 6 0 -0.203340 8.946362 14.366525 32 1 0 4.181066 5.675195 0.382425 33 1 0 5.988396 8.832217 2.413368 34 1 0 0.853047 6.506336 4.692649 35 1 0 -0.451555 10.488785 4.658504 36 1 0 3.749332 8.320825 6.709086 37 1 0 0.490848 4.681449 9.347164 38 1 0 0.289919 5.404111 11.500369 39 1 0 -0.386438 6.375165 13.650500 40 1 0 0.849725 10.264941 12.289444 41 1 0 1.518089 9.281382 10.117701 42 1 0 5.348605 8.135696 4.806485 43 1 0 5.602514 6.381440 4.924262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213043 0.000000 3 F 5.958385 5.297147 0.000000 4 O 2.854498 4.928352 4.231895 0.000000 5 H 3.745394 5.093353 4.337980 0.977960 0.000000 6 N 7.611828 7.000322 4.039488 4.816002 4.106539 7 N 5.596979 5.982746 4.021131 2.743704 1.926109 8 N 5.649329 6.183136 2.983135 2.948951 2.508859 9 N 2.566267 5.588255 5.295666 4.211119 5.163575 10 N 9.354951 11.597968 12.197880 11.763790 12.728009 11 C 6.849222 6.489629 4.480089 4.013796 3.155277 12 C 6.915843 6.786986 3.016884 4.248665 3.757887 13 C 4.688200 6.141511 2.787938 2.416706 2.489206 14 C 3.360252 4.915384 2.988473 1.375851 1.905802 15 C 3.718582 3.691797 2.418230 2.488991 2.934355 16 C 3.604797 2.338439 3.608220 2.806028 3.149396 17 C 4.707894 1.342792 3.996190 4.132293 4.369064 18 C 5.620875 2.404252 3.561935 5.048829 5.322242 19 C 5.823672 3.587665 2.340770 4.871094 5.121907 20 C 5.120901 4.061213 1.350482 3.804452 4.060449 21 C 2.868652 4.867780 3.241461 2.399625 3.204975 22 C 1.742446 5.007849 4.655974 2.913078 3.869324 23 C 1.714434 5.994445 7.045711 4.523151 5.440981 24 C 2.542732 6.111892 6.619980 4.952347 5.915954 25 C 3.989325 7.100889 7.655709 6.409035 7.374318 26 C 4.705666 8.064328 9.002699 7.374484 8.331317 27 C 6.080910 9.115233 10.036145 8.708929 9.670812 28 C 6.766729 9.315077 9.904773 9.180268 10.145349 29 C 6.299617 8.505597 8.704458 8.434031 9.385371 30 C 4.983009 7.370105 7.497484 7.048899 7.999376 31 C 8.197664 10.559853 11.156635 10.608428 11.573043 32 H 7.361581 6.749552 5.444184 4.592657 3.649549 33 H 7.420137 7.277098 2.763064 4.940176 4.602367 34 H 3.020351 2.591756 4.487402 2.427918 2.779488 35 H 6.252631 2.667393 4.491046 6.024616 6.344369 36 H 3.734306 5.612574 3.021925 3.326654 4.056544 37 H 2.446133 6.592920 8.083357 5.293962 6.157516 38 H 4.432941 8.168813 9.356858 7.229673 8.159551 39 H 6.777875 9.927540 11.056980 9.500631 10.452825 40 H 7.123311 8.913557 8.831037 9.050154 9.980679 41 H 4.919708 6.874025 6.560281 6.602131 7.520916 42 H 5.273510 6.506832 2.257985 3.352411 3.524456 43 H 4.701533 6.969028 3.831070 2.598249 2.702392 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179796 6.620287 6.150427 0.000000 10 N 15.675324 14.237300 13.681900 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408455 12 C 1.322811 2.200085 1.340435 7.192824 14.600909 13 C 3.609778 2.432695 1.452947 4.913504 12.373321 14 C 4.480032 2.870680 2.438154 3.779273 11.382431 15 C 4.920208 3.733269 3.284907 3.583778 10.937172 16 C 5.540587 4.214358 4.201187 3.987099 11.053298 17 C 6.129960 5.168338 5.137745 4.764563 11.237308 18 C 6.401295 5.841175 5.510312 5.019171 11.067964 19 C 5.660073 5.353043 4.748573 4.984181 11.299080 20 C 4.759450 4.262491 3.534947 4.476947 11.385006 21 C 5.776298 4.330838 3.759663 2.408744 9.954527 22 C 7.082729 5.393566 5.046729 1.301571 8.877423 23 C 9.192680 7.256216 7.183626 2.307076 7.767970 24 C 9.298501 7.566932 7.257405 1.377009 6.865711 25 C 10.624844 8.980262 8.586812 2.459437 5.389942 26 C 11.804059 10.040030 9.744985 3.737116 4.831753 27 C 13.037230 11.342108 10.982276 4.876706 3.509237 28 C 13.209747 11.690751 11.193885 5.074623 2.595205 29 C 12.175861 10.803574 10.209450 4.229435 3.510142 30 C 10.849860 9.430171 8.869381 2.845909 4.832852 31 C 14.567794 13.096797 12.564551 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560898 16.157610 33 H 2.150605 3.228113 2.128866 7.340355 14.523658 34 H 5.852013 4.199243 4.459646 4.091590 11.162799 35 H 7.436398 6.922622 6.593580 5.452685 10.782508 36 H 6.025199 4.877268 4.034290 2.572550 9.729386 37 H 10.053637 8.034614 8.076670 3.349953 7.730830 38 H 11.848681 9.954039 9.787912 4.091138 5.633081 39 H 13.947635 12.179433 11.880911 5.839059 3.491421 40 H 12.490694 11.277780 10.588507 4.862317 3.493120 41 H 10.072694 8.805419 8.150403 2.479538 5.649043 42 H 3.933690 3.307774 2.068831 4.963548 12.162955 43 H 4.155323 2.793132 2.085135 5.137897 12.490903 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614084 1.517783 0.000000 15 C 4.654847 4.120627 2.693073 1.573477 0.000000 16 C 5.038184 5.037470 3.893089 2.590239 1.478392 17 C 5.759787 5.733859 4.989420 3.827472 2.450420 18 C 6.331681 5.873828 5.309214 4.374398 2.812933 19 C 5.818013 4.965178 4.518236 3.898670 2.437180 20 C 4.878541 3.906478 3.186190 2.687681 1.468870 21 C 5.475390 4.790912 2.598836 1.468531 1.585098 22 C 6.609712 6.175656 3.886448 2.620482 2.680350 23 C 8.506556 8.407135 6.088698 4.793843 4.887823 24 C 8.795545 8.379672 6.047584 4.835642 4.717451 25 C 10.194085 9.650835 7.331275 6.190362 5.944768 26 C 11.282933 10.868211 8.495767 7.333905 7.184833 27 C 12.573553 12.061113 9.705412 8.585061 8.351773 28 C 12.879493 12.170504 9.899581 8.852740 8.472467 29 C 11.946565 11.104273 8.927287 7.939530 7.458260 30 C 10.582906 9.801030 7.599494 6.570239 6.128380 31 C 14.275231 13.507083 11.260954 10.247772 9.827299 32 H 1.080222 3.136797 4.463228 4.872365 5.422553 33 H 3.150749 1.079561 2.876238 4.063184 4.429525 34 H 5.114289 5.456716 4.160450 2.759039 2.218837 35 H 7.388897 6.923191 6.350475 5.378565 3.808659 36 H 5.948079 4.887855 2.756672 2.177050 2.211845 37 H 9.280635 9.331252 7.031294 5.734904 5.865356 38 H 11.217271 10.980703 8.581501 7.387980 7.381970 39 H 13.426790 12.996855 10.610765 9.476781 9.301060 40 H 12.369683 11.384697 9.321341 8.419799 7.838554 41 H 9.905302 8.995766 6.904435 5.948992 5.399699 42 H 4.146002 2.666482 1.086265 2.176918 2.909635 43 H 3.904390 3.175230 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639434 3.736324 4.063106 3.647041 2.644789 22 C 3.099929 4.140117 4.651114 4.587259 3.859702 23 C 4.749011 5.598098 6.322287 6.625515 6.125570 24 C 4.816338 5.540972 5.958126 6.140078 5.726268 25 C 6.051668 6.590519 6.814221 7.020209 6.768552 26 C 7.167263 7.706654 8.040066 8.342154 8.096238 27 C 8.355344 8.782894 8.981245 9.285595 9.141806 28 C 8.586439 8.895697 8.866562 9.092076 9.055705 29 C 7.689899 7.958244 7.780315 7.903464 7.898066 30 C 6.382022 6.755419 6.677974 6.777885 6.667316 31 C 9.942700 10.175562 10.060886 10.290301 10.328280 32 H 5.565076 6.211104 6.909996 6.552794 5.720062 33 H 5.519533 6.128505 6.022486 4.935716 3.927305 34 H 1.082042 2.111934 3.397449 3.859318 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389704 4.380084 3.703757 2.710570 37 H 5.578368 6.372512 7.184020 7.592895 7.136258 38 H 7.267380 7.897213 8.411188 8.766375 8.440126 39 H 9.239969 9.677520 9.946957 10.301769 10.149780 40 H 8.149489 8.314402 7.949812 7.997545 8.087877 41 H 5.790831 6.124732 5.892635 5.867759 5.777411 42 H 4.306616 5.248783 5.273361 4.272658 2.967533 43 H 4.679047 5.877251 6.294618 5.553842 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093679 4.721358 3.029046 2.508472 1.400524 27 C 7.279201 5.973949 4.410346 3.779688 2.421918 28 C 7.450845 6.309428 5.209882 4.270527 2.794738 29 C 6.491336 5.521349 4.950594 3.765263 2.421938 30 C 5.131747 4.136492 3.768434 2.486132 1.399973 31 C 8.829007 7.727454 6.621136 5.705849 4.230073 32 H 6.300761 7.323045 9.049691 9.458542 10.885546 33 H 5.007837 6.460120 8.795755 8.607188 9.783359 34 H 2.958770 3.073032 4.309338 4.679922 6.007690 35 H 4.901597 5.297812 6.721002 6.270055 6.935881 36 H 1.085128 2.129156 4.479519 3.911480 4.949061 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288571 4.840787 2.737957 2.738086 2.162528 39 H 8.220288 6.865579 5.071768 4.653483 3.404588 40 H 6.952180 6.157074 5.889964 4.632744 3.404698 41 H 4.482512 3.743048 4.034686 2.678468 2.147337 42 H 2.758341 4.153781 6.486901 6.217219 7.368753 43 H 3.079321 4.114852 6.092304 6.150188 7.437997 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916815 13.233455 13.607441 12.724200 11.350954 33 H 11.054327 12.178777 12.173430 11.038290 9.790391 34 H 6.978907 8.239956 8.644951 7.892779 6.566244 35 H 8.115217 8.935449 8.728542 7.652029 6.682317 36 H 6.252245 7.321421 7.322277 6.251615 4.964224 37 H 2.923186 4.253366 5.283249 5.303823 4.304282 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610637 9.731573 9.776936 8.708678 7.441629 43 H 8.506152 9.732165 10.013847 9.130683 7.814695 31 32 33 34 35 31 C 0.000000 32 H 15.015944 0.000000 33 H 13.462117 4.166288 0.000000 34 H 10.032625 5.508587 6.080843 0.000000 35 H 9.832921 7.932003 7.018392 4.190829 0.000000 36 H 8.640097 6.871127 4.871152 3.968231 5.152901 37 H 6.623093 9.745347 9.773917 5.012576 7.523085 38 H 4.583197 11.782326 11.260469 6.919326 8.556566 39 H 2.675308 14.049693 13.150999 9.044149 9.888483 40 H 2.676166 13.188658 11.224773 8.475755 7.744332 41 H 4.596527 10.717818 8.918641 6.129792 5.927912 42 H 11.084928 5.195144 2.573225 4.783076 6.261053 43 H 11.377306 4.811194 3.529845 4.756751 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590232 2.280110 0.000000 39 H 8.311042 4.707123 2.454275 0.000000 40 H 6.582378 6.321486 4.956177 4.302434 0.000000 41 H 4.185663 4.775808 4.295743 4.955199 2.475998 42 H 2.492356 7.493157 8.823828 10.686758 8.987118 43 H 3.221971 6.970019 8.510230 10.583705 9.587309 41 42 43 41 H 0.000000 42 H 6.647892 0.000000 43 H 7.215539 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252947 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3150756803 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2809446816 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000017 -0.000012 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 924. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2247 2164. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 924. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2747 81. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001613 -0.000000293 0.000000078 2 9 -0.000000320 -0.000002554 -0.000000249 3 9 -0.000001517 0.000001126 0.000000083 4 8 0.000001537 0.000000703 0.000000039 5 1 0.000001751 0.000000631 0.000000265 6 7 0.000000411 0.000002113 -0.000000223 7 7 0.000001706 0.000001522 0.000000331 8 7 0.000000573 0.000001783 0.000000089 9 7 0.000000094 0.000000001 -0.000000027 10 7 -0.000001715 -0.000001479 -0.000000126 11 6 0.000001084 0.000001224 0.000000369 12 6 -0.000000256 0.000002023 0.000000542 13 6 0.000000439 0.000002001 -0.000000107 14 6 0.000000508 0.000000693 0.000000146 15 6 -0.000000546 0.000000363 -0.000000248 16 6 0.000000289 -0.000000821 0.000000078 17 6 -0.000000211 -0.000001723 -0.000000034 18 6 -0.000001936 -0.000001687 -0.000000288 19 6 -0.000001567 0.000000173 -0.000000301 20 6 -0.000000840 -0.000000392 0.000000175 21 6 0.000000149 0.000000629 0.000000093 22 6 0.000000450 0.000000147 0.000000045 23 6 0.000001426 -0.000000726 -0.000000041 24 6 0.000000500 -0.000000448 0.000000053 25 6 0.000000011 -0.000000673 -0.000000031 26 6 0.000000547 -0.000001061 -0.000000071 27 6 0.000000081 -0.000001125 -0.000000001 28 6 -0.000000874 -0.000001094 -0.000000099 29 6 -0.000001423 -0.000000768 -0.000000021 30 6 -0.000000949 -0.000000600 -0.000000106 31 6 -0.000001320 -0.000001434 -0.000000410 32 1 0.000001737 0.000001115 0.000000153 33 1 -0.000000711 0.000002580 0.000000122 34 1 0.000000913 -0.000000922 -0.000000024 35 1 -0.000001988 -0.000001965 -0.000000332 36 1 -0.000000539 0.000001102 0.000000040 37 1 0.000001967 -0.000001088 0.000000059 38 1 0.000001301 -0.000001101 0.000000004 39 1 0.000000522 -0.000001494 -0.000000103 40 1 -0.000002150 -0.000000722 -0.000000202 41 1 -0.000001352 -0.000000302 -0.000000122 42 1 -0.000000330 0.000002141 0.000000145 43 1 0.000000936 0.000002402 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002580 RMS 0.000001015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000123 Search for a local minimum. Step number 63 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 63 DE= 5.91D-12 DEPred=-1.36D-11 R=-4.34D-01 Trust test=-4.34D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 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= 0 1 0 Eigenvalues --- 0.00085 0.00179 0.00396 0.00955 0.01116 Eigenvalues --- 0.01268 0.01497 0.01521 0.01581 0.01802 Eigenvalues --- 0.01878 0.01909 0.01970 0.02043 0.02089 Eigenvalues --- 0.02099 0.02146 0.02155 0.02160 0.02193 Eigenvalues --- 0.02200 0.02213 0.02224 0.02250 0.02392 Eigenvalues --- 0.02454 0.02498 0.02530 0.02609 0.02628 Eigenvalues --- 0.02826 0.03333 0.05108 0.05214 0.05445 Eigenvalues --- 0.05718 0.05948 0.06583 0.06828 0.07254 Eigenvalues --- 0.07651 0.08297 0.09198 0.10214 0.12244 Eigenvalues --- 0.13004 0.15323 0.15842 0.15940 0.15978 Eigenvalues --- 0.16001 0.16009 0.16023 0.16035 0.16116 Eigenvalues --- 0.16757 0.17731 0.18319 0.20383 0.20819 Eigenvalues --- 0.22018 0.22740 0.22926 0.23026 0.23826 Eigenvalues --- 0.23941 0.24377 0.24459 0.24608 0.24948 Eigenvalues --- 0.24997 0.25165 0.25526 0.25994 0.27970 Eigenvalues --- 0.28936 0.30175 0.30484 0.31035 0.32293 Eigenvalues --- 0.33238 0.33589 0.34413 0.34772 0.35003 Eigenvalues --- 0.35130 0.35166 0.35270 0.35350 0.35413 Eigenvalues --- 0.35437 0.35504 0.35610 0.35669 0.35784 Eigenvalues --- 0.35986 0.36135 0.36730 0.40454 0.41179 Eigenvalues --- 0.42204 0.42549 0.44358 0.45821 0.46618 Eigenvalues --- 0.46717 0.47877 0.48435 0.49070 0.50371 Eigenvalues --- 0.50968 0.51074 0.51976 0.52409 0.53374 Eigenvalues --- 0.55121 0.56712 0.57039 0.58146 0.61068 Eigenvalues --- 0.64479 0.68603 1.28602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.03993427D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16531 0.83469 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 0.00000 -0.00000 3.29274 R2 3.23981 0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 -0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 0.00000 2.45961 R14 2.60217 -0.00000 -0.00000 0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 0.00000 -0.00000 0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73613 0.00000 -0.00000 0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 0.00000 2.52677 R32 2.79154 -0.00000 -0.00000 0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 0.00000 2.58404 R35 2.04107 0.00000 -0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 -0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 -0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 -0.00000 -0.00000 -0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 0.00000 2.61924 R46 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 -0.00000 0.00000 -0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 0.00000 1.86592 A3 1.79411 -0.00000 -0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 -0.00000 0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 -0.00000 0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 -0.00000 0.00000 2.27741 A8 1.94966 0.00000 -0.00000 0.00000 0.00000 1.94966 A9 2.00061 -0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 -0.00000 0.00000 -0.00000 2.15871 A11 2.12386 0.00000 -0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 -0.00000 0.00000 1.92645 A13 2.21262 -0.00000 -0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 -0.00000 0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 -0.00000 0.00000 1.88949 A17 1.90518 -0.00000 -0.00000 0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 0.00000 1.96135 A19 1.87611 0.00000 -0.00000 0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 0.00000 1.90611 A21 1.97533 0.00000 -0.00000 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-3.13236 D90 0.02159 -0.00000 -0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13434 D94 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 -0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 -0.00000 -0.00000 0.00000 0.00000 3.12465 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 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 0.000022 0.000004 NO Predicted change in Energy=-5.755140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708051 5.250763 7.303187 2 9 0 -1.091581 8.017469 3.885128 3 9 0 3.926336 9.708386 4.030410 4 8 0 3.114434 5.636642 4.849342 5 1 0 3.289054 5.419099 3.912011 6 7 0 5.231337 7.470080 0.931301 7 7 0 4.367659 6.040610 2.442238 8 7 0 4.965567 7.083318 3.067002 9 7 0 2.060510 7.508358 8.471418 10 7 0 -0.517385 9.401912 15.385915 11 6 0 4.551013 6.321891 1.164617 12 6 0 5.469484 7.922553 2.151294 13 6 0 4.957402 7.164359 4.517664 14 6 0 3.556732 6.923835 5.050520 15 6 0 2.444214 8.031713 4.946878 16 6 0 1.085426 7.559544 4.605713 17 6 0 0.142495 8.435603 4.209641 18 6 0 0.383079 9.855018 4.363892 19 6 0 1.672042 10.260684 4.334265 20 6 0 2.684685 9.396688 4.460469 21 6 0 3.107278 7.546334 6.302345 22 6 0 2.326242 6.878735 7.363696 23 6 0 1.051673 5.472465 8.871402 24 6 0 1.337727 6.723959 9.342314 25 6 0 0.940409 7.282704 10.649327 26 6 0 0.404797 6.470870 11.657054 27 6 0 0.026007 7.010871 12.875459 28 6 0 0.185249 8.382411 13.105124 29 6 0 0.725834 9.203153 12.109332 30 6 0 1.099027 8.652055 10.893546 31 6 0 -0.203312 8.946352 14.366543 32 1 0 4.181091 5.675179 0.382439 33 1 0 5.988370 8.832236 2.413372 34 1 0 0.853049 6.506330 4.692635 35 1 0 -0.451570 10.488773 4.658447 36 1 0 3.749314 8.320836 6.709086 37 1 0 0.490822 4.681460 9.347156 38 1 0 0.289887 5.404116 11.500359 39 1 0 -0.386453 6.375164 13.650498 40 1 0 0.849774 10.264931 12.289472 41 1 0 1.518119 9.281378 10.117720 42 1 0 5.348600 8.135705 4.806494 43 1 0 5.602513 6.381450 4.924276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213035 0.000000 3 F 5.958378 5.297150 0.000000 4 O 2.854499 4.928348 4.231896 0.000000 5 H 3.745394 5.093350 4.337987 0.977960 0.000000 6 N 7.611822 7.000288 4.039495 4.815997 4.106534 7 N 5.596980 5.982743 4.021149 2.743704 1.926109 8 N 5.649330 6.183123 2.983143 2.948950 2.508857 9 N 2.566267 5.588285 5.295657 4.211117 5.163576 10 N 9.354951 11.598038 12.197871 11.763789 12.728010 11 C 6.849218 6.489610 4.480105 4.013793 3.155274 12 C 6.915839 6.786955 3.016883 4.248660 3.757882 13 C 4.688206 6.141506 2.787936 2.416705 2.489203 14 C 3.360253 4.915383 2.988471 1.375851 1.905802 15 C 3.718577 3.691796 2.418229 2.488991 2.934358 16 C 3.604789 2.338439 3.608222 2.806026 3.149397 17 C 4.707887 1.342792 3.996192 4.132290 4.369063 18 C 5.620870 2.404251 3.561935 5.048828 5.322243 19 C 5.823668 3.587667 2.340769 4.871095 5.121911 20 C 5.120894 4.061213 1.350483 3.804452 4.060453 21 C 2.868653 4.867784 3.241452 2.399624 3.204975 22 C 1.742446 5.007861 4.655966 2.913077 3.869324 23 C 1.714434 5.994456 7.045702 4.523152 5.440981 24 C 2.542732 6.111921 6.619971 4.952347 5.915955 25 C 3.989325 7.100933 7.655701 6.409034 7.374319 26 C 4.705666 8.064362 9.002691 7.374483 8.331317 27 C 6.080910 9.115277 10.036137 8.708928 9.670812 28 C 6.766729 9.315138 9.904765 9.180266 10.145350 29 C 6.299617 8.505667 8.704450 8.434030 9.385373 30 C 4.983009 7.370168 7.497476 7.048899 7.999378 31 C 8.197664 10.559919 11.156627 10.608427 11.573044 32 H 7.361576 6.749536 5.444204 4.592654 3.649546 33 H 7.420132 7.277061 2.763048 4.940170 4.602361 34 H 3.020341 2.591755 4.487404 2.427916 2.779490 35 H 6.252629 2.667391 4.491046 6.024616 6.344370 36 H 3.734308 5.612579 3.021910 3.326653 4.056543 37 H 2.446132 6.592929 8.083349 5.293962 6.157517 38 H 4.432941 8.168832 9.356850 7.229672 8.159550 39 H 6.777875 9.927578 11.056971 9.500629 10.452824 40 H 7.123311 8.913637 8.831029 9.050153 9.980682 41 H 4.919709 6.874097 6.560274 6.602131 7.520920 42 H 5.273516 6.506830 2.257979 3.352411 3.524454 43 H 4.701543 6.969024 3.831067 2.598249 2.702387 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179791 6.620289 6.150425 0.000000 10 N 15.675319 14.237302 13.681895 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408456 12 C 1.322811 2.200085 1.340435 7.192818 14.600900 13 C 3.609779 2.432694 1.452947 4.913501 12.373311 14 C 4.480028 2.870683 2.438154 3.779272 11.382429 15 C 4.920198 3.733277 3.284906 3.583785 10.937184 16 C 5.540567 4.214361 4.201181 3.987115 11.053329 17 C 6.129932 5.168338 5.137735 4.764589 11.237361 18 C 6.401267 5.841177 5.510304 5.019199 11.068022 19 C 5.660054 5.353050 4.748570 4.984200 11.299117 20 C 4.759441 4.262501 3.534947 4.476953 11.385019 21 C 5.776292 4.330841 3.759663 2.408743 9.954526 22 C 7.082723 5.393568 5.046729 1.301571 8.877423 23 C 9.192674 7.256218 7.183626 2.307076 7.767971 24 C 9.298496 7.566934 7.257403 1.377009 6.865711 25 C 10.624839 8.980264 8.586810 2.459437 5.389942 26 C 11.804053 10.040031 9.744984 3.737116 4.831753 27 C 13.037225 11.342109 10.982273 4.876707 3.509237 28 C 13.209743 11.690753 11.193881 5.074623 2.595205 29 C 12.175856 10.803577 10.209445 4.229434 3.510141 30 C 10.849856 9.430175 8.869377 2.845908 4.832852 31 C 14.567790 13.096799 12.564546 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560899 16.157615 33 H 2.150605 3.228113 2.128866 7.340345 14.523644 34 H 5.851995 4.199245 4.459641 4.091604 11.162828 35 H 7.436367 6.922623 6.593572 5.452722 10.782586 36 H 6.025195 4.877271 4.034291 2.572546 9.729378 37 H 10.053631 8.034615 8.076670 3.349953 7.730832 38 H 11.848676 9.954040 9.787912 4.091140 5.633081 39 H 13.947630 12.179433 11.880909 5.839060 3.491421 40 H 12.490690 11.277784 10.588502 4.862315 3.493120 41 H 10.072690 8.805423 8.150399 2.479536 5.649042 42 H 3.933691 3.307775 2.068832 4.963545 12.162944 43 H 4.155326 2.793125 2.085135 5.137891 12.490886 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056005 3.614079 1.517783 0.000000 15 C 4.654847 4.120615 2.693074 1.573478 0.000000 16 C 5.038177 5.037451 3.893087 2.590238 1.478392 17 C 5.759773 5.733831 4.989416 3.827471 2.450419 18 C 6.331669 5.873800 5.309212 4.374399 2.812933 19 C 5.818010 4.965157 4.518236 3.898672 2.437182 20 C 4.878544 3.906464 3.186190 2.687681 1.468869 21 C 5.475389 4.790906 2.598837 1.468530 1.585099 22 C 6.609710 6.175650 3.886449 2.620482 2.680352 23 C 8.506553 8.407130 6.088700 4.793844 4.887823 24 C 8.795544 8.379666 6.047582 4.835642 4.717456 25 C 10.194084 9.650828 7.331271 6.190361 5.944776 26 C 11.282931 10.868206 8.495765 7.333905 7.184839 27 C 12.573551 12.061107 9.705408 8.585060 8.351780 28 C 12.879493 12.170496 9.899574 8.852739 8.472478 29 C 11.946567 11.104264 8.927278 7.939528 7.458274 30 C 10.582908 9.801022 7.599485 6.570237 6.128393 31 C 14.275232 13.507075 11.260945 10.247770 9.827311 32 H 1.080222 3.136797 4.463228 4.872365 5.422555 33 H 3.150749 1.079561 2.876239 4.063177 4.429507 34 H 5.114280 5.456699 4.160448 2.759038 2.218837 35 H 7.388883 6.923163 6.350475 5.378568 3.808661 36 H 5.948079 4.887851 2.756674 2.177049 2.211845 37 H 9.280631 9.331248 7.031296 5.734905 5.865355 38 H 11.217267 10.980700 8.581503 7.387980 7.381972 39 H 13.426788 12.996849 10.610762 9.476781 9.301066 40 H 12.369686 11.384687 9.321328 8.419797 7.838570 41 H 9.905305 8.995756 6.904424 5.948990 5.399715 42 H 4.146003 2.666483 1.086265 2.176918 2.909637 43 H 3.904388 3.175236 1.092908 2.120222 3.563529 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777402 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639436 3.736328 4.063112 3.647045 2.644788 22 C 3.099935 4.140127 4.651125 4.587266 3.859702 23 C 4.749015 5.598107 6.322296 6.625520 6.125568 24 C 4.816352 5.540995 5.958151 6.140093 5.726272 25 C 6.051689 6.590553 6.814257 7.020232 6.768559 26 C 7.167278 7.706681 8.040095 8.342172 8.096242 27 C 8.355364 8.782928 8.981282 9.285618 9.141813 28 C 8.586467 8.895744 8.866613 9.092108 9.055716 29 C 7.689932 7.958299 7.780376 7.903503 7.898080 30 C 6.382053 6.755470 6.678029 6.777920 6.667329 31 C 9.942730 10.175612 10.060941 10.290336 10.328293 32 H 5.565072 6.211093 6.909988 6.552795 5.720069 33 H 5.519508 6.128471 6.022450 4.935684 3.927282 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326852 36 H 3.478512 4.389708 4.380090 3.703761 2.710567 37 H 5.578370 6.372518 7.184026 7.592898 7.136255 38 H 7.267386 7.897228 8.411205 8.766385 8.440127 39 H 9.239985 9.677550 9.946990 10.301789 10.149785 40 H 8.149527 8.314466 7.949883 7.997591 8.087894 41 H 5.790869 6.124791 5.892700 5.867801 5.777428 42 H 4.306615 5.248781 5.273361 4.272659 2.967534 43 H 4.679046 5.877248 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093680 4.721358 3.029045 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209882 4.270527 2.794738 29 C 6.491335 5.521348 4.950595 3.765263 2.421938 30 C 5.131746 4.136491 3.768435 2.486132 1.399974 31 C 8.829006 7.727454 6.621136 5.705849 4.230073 32 H 6.300761 7.323043 9.049688 9.458542 10.885547 33 H 5.007828 6.460112 8.795748 8.607179 9.783348 34 H 2.958770 3.073036 4.309341 4.679935 6.007709 35 H 4.901607 5.297828 6.721017 6.270089 6.935930 36 H 1.085128 2.129155 4.479519 3.911477 4.949056 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288572 4.840788 2.737956 2.738086 2.162528 39 H 8.220289 6.865579 5.071768 4.653483 3.404588 40 H 6.952178 6.157073 5.889965 4.632744 3.404698 41 H 4.482510 3.743048 4.034687 2.678468 2.147337 42 H 2.758343 4.153782 6.486903 6.217218 7.368749 43 H 3.079322 4.114853 6.092307 6.150184 7.437989 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916814 13.233455 13.607445 12.724207 11.350959 33 H 11.054320 12.178768 12.173418 11.038275 9.790377 34 H 6.978919 8.239974 8.644976 7.892809 6.566273 35 H 8.115257 8.935500 8.728611 7.652110 6.682390 36 H 6.252243 7.321419 7.322270 6.251606 4.964215 37 H 2.923186 4.253366 5.283250 5.303825 4.304284 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610635 9.731570 9.776928 8.708666 7.441619 43 H 8.506147 9.732158 10.013833 9.130665 7.814679 31 32 33 34 35 31 C 0.000000 32 H 15.015949 0.000000 33 H 13.462103 4.166288 0.000000 34 H 10.032652 5.508581 6.080822 0.000000 35 H 9.832996 7.931991 7.018355 4.190829 0.000000 36 H 8.640090 6.871128 4.871146 3.968231 5.152912 37 H 6.623094 9.745344 9.773911 5.012577 7.523097 38 H 4.583197 11.782321 11.260464 6.919331 8.556591 39 H 2.675307 14.049691 13.150991 9.044163 9.888528 40 H 2.676166 13.188667 11.224755 8.475790 7.744426 41 H 4.596527 10.717826 8.918624 6.129826 5.927996 42 H 11.084918 5.195145 2.573226 4.783075 6.261056 43 H 11.377290 4.811190 3.529855 4.756749 7.320703 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590234 2.280107 0.000000 39 H 8.311041 4.707122 2.454275 0.000000 40 H 6.582366 6.321489 4.956177 4.302434 0.000000 41 H 4.185649 4.775810 4.295743 4.955199 2.475998 42 H 2.492358 7.493159 8.823831 10.686756 8.987102 43 H 3.221973 6.970023 8.510232 10.583700 9.587286 41 42 43 41 H 0.000000 42 H 6.647878 0.000000 43 H 7.215519 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252940 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3146304395 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2804994527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000010 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2145 1834. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2121 374. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001655 -0.000000338 0.000000113 2 9 -0.000000143 -0.000002511 -0.000000163 3 9 -0.000001364 0.000001128 -0.000000058 4 8 0.000001554 0.000000675 0.000000128 5 1 0.000001732 0.000000654 0.000000175 6 7 0.000000446 0.000001943 0.000000124 7 7 0.000001293 0.000001416 0.000000155 8 7 0.000000554 0.000001894 0.000000162 9 7 -0.000000048 0.000000012 -0.000000038 10 7 -0.000001745 -0.000001508 -0.000000220 11 6 0.000001155 0.000001361 0.000000255 12 6 0.000000041 0.000002063 0.000000187 13 6 0.000000377 0.000001940 0.000000176 14 6 0.000000414 0.000000655 0.000000045 15 6 -0.000000060 0.000000282 0.000000049 16 6 0.000000097 -0.000000901 -0.000000050 17 6 -0.000000533 -0.000001618 -0.000000181 18 6 -0.000001427 -0.000001335 -0.000000206 19 6 -0.000001812 -0.000000592 -0.000000169 20 6 -0.000001298 0.000000312 -0.000000069 21 6 0.000000160 0.000000646 0.000000060 22 6 0.000000477 0.000000161 0.000000039 23 6 0.000001510 -0.000000675 0.000000023 24 6 0.000000447 -0.000000502 0.000000031 25 6 0.000000057 -0.000000656 -0.000000049 26 6 0.000000577 -0.000001019 -0.000000058 27 6 0.000000130 -0.000001142 -0.000000040 28 6 -0.000000899 -0.000001145 -0.000000136 29 6 -0.000001460 -0.000000795 -0.000000092 30 6 -0.000000956 -0.000000626 -0.000000116 31 6 -0.000001328 -0.000001336 -0.000000219 32 1 0.000001700 0.000001136 0.000000173 33 1 -0.000000672 0.000002538 0.000000139 34 1 0.000000884 -0.000001101 -0.000000022 35 1 -0.000001979 -0.000002006 -0.000000244 36 1 -0.000000510 0.000001131 0.000000063 37 1 0.000001975 -0.000001095 0.000000064 38 1 0.000001340 -0.000001138 0.000000013 39 1 0.000000537 -0.000001502 -0.000000075 40 1 -0.000002203 -0.000000682 -0.000000207 41 1 -0.000001380 -0.000000298 -0.000000135 42 1 -0.000000306 0.000002207 0.000000131 43 1 0.000001012 0.000002365 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002538 RMS 0.000001005 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 0.000000028 Search for a local minimum. Step number 64 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 64 DE= -1.27D-11 DEPred=-5.76D-11 R= 2.21D-01 Trust test= 2.21D-01 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 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 0 1 0 Eigenvalues --- 0.00174 0.00247 0.00261 0.00939 0.01108 Eigenvalues --- 0.01230 0.01485 0.01508 0.01574 0.01802 Eigenvalues --- 0.01879 0.01912 0.01955 0.02035 0.02091 Eigenvalues --- 0.02098 0.02136 0.02152 0.02160 0.02192 Eigenvalues --- 0.02200 0.02213 0.02224 0.02245 0.02364 Eigenvalues --- 0.02460 0.02508 0.02536 0.02589 0.02630 Eigenvalues --- 0.02818 0.03348 0.04765 0.05166 0.05482 Eigenvalues --- 0.05669 0.05837 0.06516 0.06595 0.07236 Eigenvalues --- 0.07583 0.08283 0.09140 0.10042 0.12184 Eigenvalues --- 0.13146 0.15110 0.15831 0.15897 0.15950 Eigenvalues --- 0.15997 0.16001 0.16009 0.16026 0.16115 Eigenvalues --- 0.16616 0.17667 0.18323 0.20399 0.20783 Eigenvalues --- 0.22018 0.22443 0.22839 0.22957 0.23815 Eigenvalues --- 0.23957 0.24351 0.24414 0.24566 0.24937 Eigenvalues --- 0.25001 0.25146 0.25501 0.25992 0.27971 Eigenvalues --- 0.29076 0.29845 0.30423 0.30834 0.32319 Eigenvalues --- 0.33231 0.33791 0.34320 0.34758 0.34997 Eigenvalues --- 0.35087 0.35147 0.35261 0.35355 0.35413 Eigenvalues --- 0.35439 0.35465 0.35627 0.35695 0.35776 Eigenvalues --- 0.35987 0.36138 0.36695 0.40384 0.40895 Eigenvalues --- 0.42150 0.42547 0.44633 0.45818 0.46557 Eigenvalues --- 0.46664 0.47889 0.48707 0.48930 0.50338 Eigenvalues --- 0.50568 0.51051 0.51817 0.52384 0.53319 Eigenvalues --- 0.55371 0.56685 0.57067 0.58101 0.61042 Eigenvalues --- 0.64465 0.68644 1.28432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.51595578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81624 0.18376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 -0.00000 -0.00000 3.29274 R2 3.23981 -0.00000 0.00000 -0.00000 0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 -0.00000 0.00000 0.00000 2.49975 R9 2.55991 0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 0.00000 2.74567 R13 2.45961 -0.00000 -0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 -0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 -0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 -0.00000 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-0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.831647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708052 5.250763 7.303187 2 9 0 -1.091585 8.017464 3.885131 3 9 0 3.926330 9.708385 4.030401 4 8 0 3.114435 5.636641 4.849343 5 1 0 3.289052 5.419101 3.912011 6 7 0 5.231347 7.470079 0.931302 7 7 0 4.367655 6.040616 2.442238 8 7 0 4.965567 7.083320 3.067002 9 7 0 2.060510 7.508358 8.471418 10 7 0 -0.517384 9.401913 15.385915 11 6 0 4.551014 6.321895 1.164616 12 6 0 5.469493 7.922551 2.151296 13 6 0 4.957401 7.164361 4.517664 14 6 0 3.556731 6.923835 5.050519 15 6 0 2.444212 8.031713 4.946877 16 6 0 1.085424 7.559542 4.605713 17 6 0 0.142492 8.435600 4.209643 18 6 0 0.383074 9.855015 4.363893 19 6 0 1.672037 10.260681 4.334263 20 6 0 2.684681 9.396687 4.460465 21 6 0 3.107277 7.546335 6.302344 22 6 0 2.326242 6.878736 7.363696 23 6 0 1.051674 5.472465 8.871402 24 6 0 1.337727 6.723960 9.342314 25 6 0 0.940410 7.282704 10.649327 26 6 0 0.404791 6.470871 11.657052 27 6 0 0.026002 7.010872 12.875457 28 6 0 0.185250 8.382411 13.105124 29 6 0 0.725840 9.203152 12.109335 30 6 0 1.099033 8.652054 10.893548 31 6 0 -0.203310 8.946353 14.366543 32 1 0 4.181091 5.675185 0.382438 33 1 0 5.988384 8.832231 2.413375 34 1 0 0.853049 6.506328 4.692636 35 1 0 -0.451575 10.488769 4.658450 36 1 0 3.749312 8.320838 6.709085 37 1 0 0.490825 4.681459 9.347157 38 1 0 0.289876 5.404118 11.500355 39 1 0 -0.386463 6.375167 13.650494 40 1 0 0.849785 10.264929 12.289476 41 1 0 1.518130 9.281377 10.117724 42 1 0 5.348598 8.135708 4.806494 43 1 0 5.602513 6.381454 4.924277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213032 0.000000 3 F 5.958379 5.297149 0.000000 4 O 2.854499 4.928349 4.231895 0.000000 5 H 3.745394 5.093348 4.337983 0.977960 0.000000 6 N 7.611825 7.000300 4.039492 4.816000 4.106537 7 N 5.596980 5.982739 4.021139 2.743704 1.926109 8 N 5.649330 6.183126 2.983138 2.948951 2.508858 9 N 2.566267 5.588284 5.295662 4.211117 5.163575 10 N 9.354951 11.598036 12.197877 11.763789 12.728010 11 C 6.849220 6.489613 4.480097 4.013794 3.155275 12 C 6.915842 6.786968 3.016884 4.248663 3.757885 13 C 4.688205 6.141508 2.787936 2.416705 2.489205 14 C 3.360253 4.915383 2.988471 1.375851 1.905802 15 C 3.718576 3.691797 2.418229 2.488991 2.934356 16 C 3.604787 2.338439 3.608221 2.806027 3.149395 17 C 4.707885 1.342792 3.996191 4.132291 4.369061 18 C 5.620868 2.404251 3.561935 5.048828 5.322241 19 C 5.823667 3.587666 2.340769 4.871095 5.121908 20 C 5.120894 4.061213 1.350482 3.804452 4.060450 21 C 2.868653 4.867784 3.241455 2.399624 3.204975 22 C 1.742446 5.007859 4.655969 2.913077 3.869324 23 C 1.714434 5.994454 7.045705 4.523151 5.440981 24 C 2.542732 6.111919 6.619975 4.952347 5.915954 25 C 3.989325 7.100931 7.655705 6.409034 7.374318 26 C 4.705666 8.064356 9.002695 7.374483 8.331317 27 C 6.080910 9.115272 10.036142 8.708928 9.670812 28 C 6.766729 9.315136 9.904770 9.180267 10.145350 29 C 6.299617 8.505669 8.704456 8.434030 9.385373 30 C 4.983009 7.370171 7.497481 7.048899 7.999377 31 C 8.197664 10.559917 11.156632 10.608427 11.573044 32 H 7.361578 6.749536 5.444194 4.592655 3.649548 33 H 7.420136 7.277078 2.763057 4.940174 4.602364 34 H 3.020340 2.591755 4.487403 2.427916 2.779488 35 H 6.252626 2.667392 4.491046 6.024616 6.344367 36 H 3.734308 5.612578 3.021915 3.326653 4.056543 37 H 2.446132 6.592926 8.083352 5.293962 6.157516 38 H 4.432941 8.168822 9.356854 7.229673 8.159550 39 H 6.777875 9.927570 11.056976 9.500630 10.452824 40 H 7.123312 8.913643 8.831035 9.050153 9.980682 41 H 4.919709 6.874104 6.560279 6.602131 7.520919 42 H 5.273515 6.506831 2.257981 3.352410 3.524455 43 H 4.701542 6.969024 3.831067 2.598249 2.702389 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179793 6.620287 6.150425 0.000000 10 N 15.675322 14.237300 13.681895 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408456 12 C 1.322811 2.200085 1.340435 7.192820 14.600902 13 C 3.609778 2.432694 1.452947 4.913500 12.373310 14 C 4.480030 2.870680 2.438154 3.779272 11.382429 15 C 4.920203 3.733272 3.284907 3.583785 10.937185 16 C 5.540575 4.214357 4.201182 3.987115 11.053329 17 C 6.129942 5.168333 5.137737 4.764588 11.237360 18 C 6.401277 5.841171 5.510305 5.019198 11.068022 19 C 5.660060 5.353043 4.748569 4.984200 11.299118 20 C 4.759444 4.262494 3.534946 4.476954 11.385021 21 C 5.776295 4.330839 3.759663 2.408743 9.954526 22 C 7.082726 5.393567 5.046729 1.301571 8.877423 23 C 9.192677 7.256217 7.183626 2.307076 7.767971 24 C 9.298499 7.566933 7.257403 1.377009 6.865711 25 C 10.624841 8.980262 8.586810 2.459437 5.389942 26 C 11.804057 10.040030 9.744984 3.737117 4.831753 27 C 13.037228 11.342108 10.982274 4.876707 3.509237 28 C 13.209745 11.690751 11.193880 5.074623 2.595205 29 C 12.175859 10.803574 10.209444 4.229433 3.510141 30 C 10.849858 9.430172 8.869376 2.845908 4.832852 31 C 14.567792 13.096797 12.564546 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560899 16.157614 33 H 2.150605 3.228113 2.128866 7.340349 14.523648 34 H 5.852003 4.199242 4.459643 4.091604 11.162828 35 H 7.436377 6.922617 6.593573 5.452719 10.782584 36 H 6.025197 4.877269 4.034290 2.572546 9.729378 37 H 10.053634 8.034615 8.076670 3.349954 7.730832 38 H 11.848680 9.954040 9.787914 4.091141 5.633081 39 H 13.947633 12.179432 11.880910 5.839061 3.491421 40 H 12.490692 11.277781 10.588499 4.862315 3.493120 41 H 10.072692 8.805420 8.150396 2.479535 5.649042 42 H 3.933691 3.307774 2.068832 4.963543 12.162942 43 H 4.155324 2.793129 2.085135 5.137890 12.490884 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056005 3.614082 1.517783 0.000000 15 C 4.654846 4.120621 2.693073 1.573478 0.000000 16 C 5.038178 5.037460 3.893088 2.590238 1.478392 17 C 5.759775 5.733843 4.989417 3.827471 2.450419 18 C 6.331669 5.873811 5.309212 4.374399 2.812933 19 C 5.818007 4.965165 4.518236 3.898671 2.437181 20 C 4.878541 3.906471 3.186190 2.687681 1.468869 21 C 5.475389 4.790909 2.598836 1.468530 1.585098 22 C 6.609711 6.175653 3.886448 2.620482 2.680351 23 C 8.506554 8.407132 6.088699 4.793844 4.887822 24 C 8.795545 8.379669 6.047581 4.835642 4.717456 25 C 10.194085 9.650831 7.331270 6.190361 5.944777 26 C 11.282932 10.868209 8.495766 7.333906 7.184838 27 C 12.573552 12.061110 9.705409 8.585061 8.351780 28 C 12.879493 12.170499 9.899573 8.852739 8.472478 29 C 11.946567 11.104266 8.927275 7.939528 7.458275 30 C 10.582908 9.801024 7.599482 6.570236 6.128395 31 C 14.275232 13.507077 11.260944 10.247770 9.827311 32 H 1.080222 3.136797 4.463228 4.872365 5.422553 33 H 3.150749 1.079561 2.876238 4.063181 4.429517 34 H 5.114283 5.456707 4.160449 2.759038 2.218837 35 H 7.388884 6.923174 6.350475 5.378567 3.808660 36 H 5.948079 4.887852 2.756673 2.177050 2.211845 37 H 9.280633 9.331250 7.031295 5.734905 5.865354 38 H 11.217269 10.980703 8.581505 7.387982 7.381971 39 H 13.426789 12.996853 10.610763 9.476781 9.301065 40 H 12.369686 11.384688 9.321325 8.419796 7.838572 41 H 9.905305 8.995758 6.904420 5.948989 5.399718 42 H 4.146002 2.666483 1.086265 2.176918 2.909636 43 H 3.904389 3.175233 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639436 3.736327 4.063111 3.647044 2.644789 22 C 3.099934 4.140126 4.651124 4.587265 3.859702 23 C 4.749014 5.598105 6.322295 6.625519 6.125569 24 C 4.816351 5.540994 5.958150 6.140093 5.726273 25 C 6.051689 6.590552 6.814256 7.020233 6.768561 26 C 7.167275 7.706676 8.040091 8.342171 8.096243 27 C 8.355362 8.782924 8.981279 9.285617 9.141814 28 C 8.586467 8.895743 8.866613 9.092109 9.055719 29 C 7.689935 7.958302 7.780378 7.903506 7.898083 30 C 6.382056 6.755473 6.678032 6.777923 6.667332 31 C 9.942730 10.175612 10.060941 10.290337 10.328295 32 H 5.565071 6.211092 6.909985 6.552789 5.720063 33 H 5.519520 6.128487 6.022467 4.935699 3.927294 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389708 4.380090 3.703761 2.710569 37 H 5.578369 6.372516 7.184025 7.592898 7.136255 38 H 7.267382 7.897221 8.411199 8.766382 8.440128 39 H 9.239981 9.677544 9.946984 10.301787 10.149786 40 H 8.149531 8.314470 7.949888 7.997596 8.087899 41 H 5.790874 6.124798 5.892706 5.867807 5.777432 42 H 4.306615 5.248782 5.273361 4.272659 2.967533 43 H 4.679046 5.877249 6.294617 5.553842 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093680 4.721359 3.029045 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209882 4.270528 2.794738 29 C 6.491334 5.521348 4.950596 3.765263 2.421938 30 C 5.131745 4.136491 3.768435 2.486132 1.399974 31 C 8.829005 7.727454 6.621137 5.705849 4.230073 32 H 6.300760 7.323043 9.049689 9.458542 10.885548 33 H 5.007833 6.460116 8.795752 8.607184 9.783352 34 H 2.958770 3.073036 4.309340 4.679934 6.007709 35 H 4.901604 5.297826 6.721014 6.270086 6.935927 36 H 1.085128 2.129155 4.479519 3.911477 4.949056 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288574 4.840789 2.737956 2.738086 2.162528 39 H 8.220290 6.865580 5.071767 4.653483 3.404588 40 H 6.952177 6.157072 5.889966 4.632744 3.404698 41 H 4.482508 3.743047 4.034688 2.678468 2.147337 42 H 2.758342 4.153781 6.486902 6.217216 7.368747 43 H 3.079322 4.114852 6.092306 6.150183 7.437987 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916815 13.233456 13.607445 12.724206 11.350959 33 H 11.054324 12.178773 12.173422 11.038278 9.790380 34 H 6.978917 8.239972 8.644976 7.892811 6.566275 35 H 8.115251 8.935494 8.728608 7.652111 6.682392 36 H 6.252245 7.321419 7.322270 6.251604 4.964213 37 H 2.923185 4.253366 5.283251 5.303826 4.304285 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610636 9.731569 9.776926 8.708663 7.441615 43 H 8.506148 9.732158 10.013831 9.130661 7.814675 31 32 33 34 35 31 C 0.000000 32 H 15.015949 0.000000 33 H 13.462107 4.166288 0.000000 34 H 10.032652 5.508581 6.080832 0.000000 35 H 9.832993 7.931989 7.018372 4.190829 0.000000 36 H 8.640090 6.871127 4.871149 3.968231 5.152910 37 H 6.623094 9.745345 9.773914 5.012576 7.523094 38 H 4.583196 11.782323 11.260469 6.919326 8.556582 39 H 2.675307 14.049692 13.150996 9.044159 9.888520 40 H 2.676166 13.188666 11.224758 8.475794 7.744431 41 H 4.596527 10.717826 8.918627 6.129830 5.928002 42 H 11.084916 5.195144 2.573225 4.783075 6.261055 43 H 11.377288 4.811192 3.529849 4.756749 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590237 2.280105 0.000000 39 H 8.311043 4.707121 2.454275 0.000000 40 H 6.582363 6.321490 4.956177 4.302434 0.000000 41 H 4.185646 4.775811 4.295743 4.955199 2.475998 42 H 2.492357 7.493158 8.823833 10.686757 8.987097 43 H 3.221972 6.970022 8.510235 10.583701 9.587281 41 42 43 41 H 0.000000 42 H 6.647873 0.000000 43 H 7.215513 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252940 0.0642913 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3146101419 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2804791571 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000006 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1872 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1804 1312. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001636 -0.000000337 0.000000119 2 9 -0.000000093 -0.000002498 -0.000000172 3 9 -0.000001255 0.000001165 -0.000000023 4 8 0.000001532 0.000000691 0.000000107 5 1 0.000001744 0.000000643 0.000000186 6 7 0.000000350 0.000002051 0.000000157 7 7 0.000001454 0.000001186 0.000000146 8 7 0.000000615 0.000001906 0.000000132 9 7 -0.000000022 0.000000045 -0.000000030 10 7 -0.000001751 -0.000001478 -0.000000164 11 6 0.000001168 0.000001400 0.000000305 12 6 -0.000000056 0.000002150 0.000000073 13 6 0.000000375 0.000001935 0.000000181 14 6 0.000000428 0.000000637 0.000000127 15 6 -0.000000072 0.000000289 -0.000000028 16 6 0.000000130 -0.000000931 -0.000000013 17 6 -0.000000626 -0.000001542 -0.000000200 18 6 -0.000001392 -0.000001377 -0.000000178 19 6 -0.000001784 -0.000000566 -0.000000140 20 6 -0.000001479 0.000000268 -0.000000083 21 6 0.000000188 0.000000626 0.000000077 22 6 0.000000475 0.000000136 0.000000029 23 6 0.000001490 -0.000000699 -0.000000007 24 6 0.000000462 -0.000000513 0.000000036 25 6 0.000000046 -0.000000660 -0.000000057 26 6 0.000000590 -0.000001054 -0.000000018 27 6 0.000000161 -0.000001078 0.000000004 28 6 -0.000000909 -0.000001110 -0.000000076 29 6 -0.000001522 -0.000000818 -0.000000047 30 6 -0.000000987 -0.000000575 -0.000000111 31 6 -0.000001288 -0.000001430 -0.000000403 32 1 0.000001729 0.000001125 0.000000198 33 1 -0.000000716 0.000002539 0.000000139 34 1 0.000000889 -0.000001104 -0.000000016 35 1 -0.000001981 -0.000002013 -0.000000295 36 1 -0.000000521 0.000001131 0.000000056 37 1 0.000001974 -0.000001083 0.000000060 38 1 0.000001372 -0.000001135 0.000000023 39 1 0.000000575 -0.000001507 -0.000000081 40 1 -0.000002223 -0.000000692 -0.000000230 41 1 -0.000001403 -0.000000294 -0.000000151 42 1 -0.000000294 0.000002208 0.000000133 43 1 0.000000994 0.000002361 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002539 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000060 Search for a local minimum. Step number 65 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 65 DE= 7.73D-12 DEPred=-2.83D-12 R=-2.73D+00 Trust test=-2.73D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 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 0 1 0 Eigenvalues --- 0.00170 0.00236 0.00330 0.00951 0.01106 Eigenvalues --- 0.01248 0.01496 0.01516 0.01579 0.01801 Eigenvalues --- 0.01879 0.01911 0.01954 0.02036 0.02089 Eigenvalues --- 0.02098 0.02140 0.02153 0.02161 0.02194 Eigenvalues --- 0.02201 0.02212 0.02225 0.02247 0.02358 Eigenvalues --- 0.02456 0.02504 0.02533 0.02564 0.02644 Eigenvalues --- 0.02816 0.03341 0.04701 0.05212 0.05426 Eigenvalues --- 0.05644 0.05876 0.06559 0.06784 0.07233 Eigenvalues --- 0.07645 0.08292 0.09096 0.10132 0.12174 Eigenvalues --- 0.12980 0.14995 0.15787 0.15879 0.15949 Eigenvalues --- 0.15996 0.16001 0.16009 0.16025 0.16113 Eigenvalues --- 0.16724 0.17717 0.18321 0.20417 0.20813 Eigenvalues --- 0.21998 0.22348 0.22785 0.22965 0.23818 Eigenvalues --- 0.23933 0.24329 0.24395 0.24539 0.24945 Eigenvalues --- 0.24996 0.25196 0.25410 0.25996 0.27930 Eigenvalues --- 0.28993 0.29658 0.30419 0.30818 0.32286 Eigenvalues --- 0.33142 0.33544 0.34302 0.34762 0.34986 Eigenvalues --- 0.35079 0.35149 0.35259 0.35350 0.35410 Eigenvalues --- 0.35437 0.35450 0.35614 0.35645 0.35778 Eigenvalues --- 0.35985 0.36122 0.36536 0.40397 0.41007 Eigenvalues --- 0.42164 0.42544 0.44151 0.45812 0.46425 Eigenvalues --- 0.46653 0.47887 0.48454 0.48871 0.50151 Eigenvalues --- 0.50395 0.51047 0.51765 0.52415 0.53266 Eigenvalues --- 0.55151 0.56676 0.56890 0.58089 0.61050 Eigenvalues --- 0.64501 0.68031 1.28338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-6.90643454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70333657D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97345 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79375 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27741 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 -0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11505 A25 2.11126 -0.00000 0.00000 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2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 -0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 -0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24875 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 -0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 0.00000 0.00000 -0.00000 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1.21642 D23 2.27305 -0.00000 0.00000 -0.00004 -0.00004 2.27300 D24 0.12055 -0.00000 0.00000 -0.00004 -0.00004 0.12051 D25 -1.95258 -0.00000 0.00000 -0.00004 -0.00004 -1.95262 D26 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D27 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D28 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D29 -3.13512 -0.00000 0.00000 0.00000 0.00000 -3.13512 D30 1.17441 -0.00000 0.00000 -0.00001 -0.00001 1.17440 D31 -1.31615 -0.00000 0.00000 -0.00001 -0.00001 -1.31616 D32 -2.62172 0.00000 0.00000 -0.00000 -0.00000 -2.62173 D33 -2.99869 -0.00000 0.00000 -0.00001 -0.00001 -2.99869 D34 0.79394 -0.00000 0.00000 -0.00001 -0.00001 0.79393 D35 -0.51163 0.00000 0.00000 -0.00000 -0.00000 -0.51163 D36 -0.90097 -0.00000 0.00000 -0.00001 -0.00001 -0.90097 D37 2.89166 -0.00000 0.00000 -0.00000 -0.00000 2.89165 D38 1.58609 0.00000 0.00000 -0.00000 -0.00000 1.58608 D39 -0.03362 -0.00000 0.00000 0.00000 0.00000 -0.03362 D40 -2.58405 -0.00000 0.00000 0.00000 0.00000 -2.58405 D41 2.44632 -0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10412 -0.00000 0.00000 -0.00000 -0.00000 -0.10412 D43 0.07995 0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 0.00000 0.00000 0.00000 0.00000 2.67474 D45 -2.39599 -0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88747 0.00000 0.00000 0.00001 0.00001 -2.88747 D48 0.27081 0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26607 0.00000 0.00000 0.00001 0.00001 -0.26607 D50 2.89221 0.00000 0.00000 0.00001 0.00001 2.89221 D51 2.29320 -0.00000 0.00000 0.00001 0.00001 2.29321 D52 -0.83170 -0.00000 0.00000 0.00001 0.00001 -0.83169 D53 0.04287 -0.00000 0.00000 -0.00001 -0.00001 0.04285 D54 3.07868 0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52965 -0.00000 0.00000 -0.00001 -0.00001 -2.52967 D56 0.50617 0.00000 0.00000 -0.00001 -0.00001 0.50616 D57 1.20081 -0.00000 0.00000 -0.00002 -0.00002 1.20079 D58 -2.04656 0.00000 0.00000 -0.00001 -0.00001 -2.04657 D59 -0.22920 0.00000 0.00000 -0.00001 -0.00001 -0.22920 D60 -2.56899 0.00000 0.00000 -0.00000 -0.00000 -2.56899 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00001 -0.00001 0.47430 D69 0.48987 0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47650 D71 -0.25570 -0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69896 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00001 0.00001 2.78066 D74 -0.25188 -0.00000 0.00000 0.00000 0.00000 -0.25187 D75 -0.06326 0.00000 0.00000 0.00003 0.00003 -0.06323 D76 3.06193 0.00000 0.00000 0.00003 0.00003 3.06196 D77 1.27094 0.00000 0.00000 0.00003 0.00003 1.27097 D78 -1.88705 0.00000 0.00000 0.00003 0.00003 -1.88703 D79 -2.67955 0.00000 0.00000 0.00003 0.00003 -2.67953 D80 0.44564 0.00000 0.00000 0.00002 0.00002 0.44567 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D83 -3.12179 0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95345 0.00000 0.00000 0.00004 0.00004 -2.95341 D86 0.18855 0.00000 0.00000 0.00004 0.00004 0.18858 D87 0.19848 0.00000 0.00000 0.00004 0.00004 0.19852 D88 -2.94271 0.00000 0.00000 0.00004 0.00004 -2.94267 D89 -3.13236 -0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02159 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D94 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.461487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708081 5.250745 7.303196 2 9 0 -1.091573 8.017515 3.885166 3 9 0 3.926365 9.708386 4.030438 4 8 0 3.114423 5.636639 4.849331 5 1 0 3.289048 5.419096 3.912001 6 7 0 5.231295 7.470082 0.931287 7 7 0 4.367662 6.040589 2.442229 8 7 0 4.965559 7.083305 3.066989 9 7 0 2.060519 7.508350 8.471417 10 7 0 -0.517433 9.401925 15.385887 11 6 0 4.550994 6.321879 1.164606 12 6 0 5.469448 7.922553 2.151279 13 6 0 4.957405 7.164340 4.517651 14 6 0 3.556736 6.923825 5.050516 15 6 0 2.444229 8.031719 4.946893 16 6 0 1.085434 7.559566 4.605736 17 6 0 0.142510 8.435636 4.209673 18 6 0 0.383109 9.855047 4.363927 19 6 0 1.672076 10.260703 4.334296 20 6 0 2.684710 9.396695 4.460492 21 6 0 3.107300 7.546320 6.302350 22 6 0 2.326261 6.878723 7.363700 23 6 0 1.051696 5.472452 8.871408 24 6 0 1.337738 6.723951 9.342314 25 6 0 0.940409 7.282700 10.649321 26 6 0 0.404834 6.470861 11.657064 27 6 0 0.026032 7.010866 12.875463 28 6 0 0.185224 8.382416 13.105106 29 6 0 0.725771 9.203163 12.109299 30 6 0 1.098977 8.652061 10.893518 31 6 0 -0.203349 8.946362 14.366520 32 1 0 4.181075 5.675164 0.382430 33 1 0 5.988320 8.832245 2.413355 34 1 0 0.853047 6.506354 4.692656 35 1 0 -0.451533 10.488809 4.658486 36 1 0 3.749348 8.320811 6.709092 37 1 0 0.490848 4.681446 9.347165 38 1 0 0.289965 5.404100 11.500387 39 1 0 -0.386398 6.375156 13.650516 40 1 0 0.849672 10.264949 12.289421 41 1 0 1.518040 9.281388 10.117680 42 1 0 5.348613 8.135682 4.806483 43 1 0 5.602513 6.381425 4.924256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213062 0.000000 3 F 5.958380 5.297155 0.000000 4 O 2.854499 4.928345 4.231898 0.000000 5 H 3.745398 5.093362 4.337997 0.977960 0.000000 6 N 7.611814 7.000267 4.039503 4.815986 4.106521 7 N 5.596984 5.982771 4.021181 2.743706 1.926108 8 N 5.649326 6.183123 2.983154 2.948947 2.508850 9 N 2.566268 5.588258 5.295643 4.211119 5.163578 10 N 9.354950 11.597966 12.197847 11.763791 12.728012 11 C 6.849217 6.489622 4.480133 4.013787 3.155266 12 C 6.915829 6.786927 3.016877 4.248650 3.757870 13 C 4.688199 6.141505 2.787937 2.416705 2.489198 14 C 3.360251 4.915382 2.988472 1.375850 1.905803 15 C 3.718588 3.691796 2.418229 2.488993 2.934369 16 C 3.604807 2.338439 3.608225 2.806026 3.149412 17 C 4.707912 1.342792 3.996195 4.132289 4.369076 18 C 5.620894 2.404251 3.561936 5.048828 5.322254 19 C 5.823688 3.587668 2.340769 4.871097 5.121922 20 C 5.120905 4.061213 1.350483 3.804453 4.060463 21 C 2.868653 4.867785 3.241447 2.399624 3.204978 22 C 1.742446 5.007857 4.655960 2.913078 3.869328 23 C 1.714434 5.994461 7.045698 4.523152 5.440985 24 C 2.542732 6.111900 6.619960 4.952348 5.915958 25 C 3.989325 7.100894 7.655684 6.409036 7.374321 26 C 4.705667 8.064352 9.002676 7.374485 8.331321 27 C 6.080911 9.115253 10.036119 8.708930 9.670815 28 C 6.766728 9.315077 9.904743 9.180268 10.145352 29 C 6.299616 8.505578 8.704426 8.434032 9.385374 30 C 4.983008 7.370085 7.497454 7.048900 7.999379 31 C 8.197663 10.559852 11.156603 10.608428 11.573046 32 H 7.361579 6.749562 5.444238 4.592650 3.649542 33 H 7.420117 7.277012 2.763013 4.940158 4.602347 34 H 3.020357 2.591755 4.487408 2.427915 2.779505 35 H 6.252659 2.667390 4.491046 6.024618 6.344382 36 H 3.734305 5.612580 3.021901 3.326653 4.056544 37 H 2.446133 6.592939 8.083346 5.293964 6.157520 38 H 4.432942 8.168854 9.356838 7.229674 8.159554 39 H 6.777876 9.927571 11.056954 9.500632 10.452828 40 H 7.123310 8.913523 8.831002 9.050154 9.980682 41 H 4.919707 6.873986 6.560249 6.602131 7.520919 42 H 5.273510 6.506826 2.257971 3.352410 3.524450 43 H 4.701531 6.969023 3.831065 2.598252 2.702381 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179782 6.620298 6.150427 0.000000 10 N 15.675310 14.237311 13.681902 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408454 12 C 1.322811 2.200085 1.340435 7.192809 14.600895 13 C 3.609779 2.432693 1.452946 4.913507 12.373325 14 C 4.480021 2.870692 2.438154 3.779272 11.382430 15 C 4.920189 3.733301 3.284910 3.583772 10.937162 16 C 5.540554 4.214389 4.201182 3.987092 11.053286 17 C 6.129913 5.168367 5.137735 4.764565 11.237304 18 C 6.401249 5.841206 5.510304 5.019180 11.067967 19 C 5.660041 5.353080 4.748573 4.984186 11.299076 20 C 4.759435 4.262530 3.534953 4.476938 11.384990 21 C 5.776286 4.330851 3.759663 2.408744 9.954527 22 C 7.082715 5.393576 5.046729 1.301571 8.877423 23 C 9.192665 7.256222 7.183624 2.307076 7.767970 24 C 9.298487 7.566941 7.257404 1.377009 6.865711 25 C 10.624829 8.980271 8.586812 2.459437 5.389942 26 C 11.804044 10.040036 9.744982 3.737114 4.831753 27 C 13.037215 11.342115 10.982274 4.876705 3.509237 28 C 13.209733 11.690761 11.193886 5.074623 2.595204 29 C 12.175847 10.803587 10.209454 4.229436 3.510141 30 C 10.849846 9.430185 8.869386 2.845912 4.832852 31 C 14.567780 13.096808 12.564552 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560902 16.157613 33 H 2.150605 3.228113 2.128866 7.340330 14.523634 34 H 5.851984 4.199271 4.459643 4.091579 11.162784 35 H 7.436347 6.922652 6.593573 5.452704 10.782523 36 H 6.025192 4.877279 4.034291 2.572552 9.729388 37 H 10.053622 8.034619 8.076668 3.349953 7.730829 38 H 11.848666 9.954042 9.787906 4.091135 5.633081 39 H 13.947620 12.179438 11.880907 5.839057 3.491420 40 H 12.490681 11.277796 10.588514 4.862319 3.493120 41 H 10.072681 8.805435 8.150411 2.479542 5.649043 42 H 3.933691 3.307775 2.068832 4.963552 12.162962 43 H 4.155331 2.793114 2.085134 5.137902 12.490912 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056006 3.614070 1.517783 0.000000 15 C 4.654858 4.120598 2.693074 1.573480 0.000000 16 C 5.038189 5.037430 3.893087 2.590238 1.478391 17 C 5.759786 5.733804 4.989415 3.827471 2.450419 18 C 6.331682 5.873772 5.309211 4.374400 2.812932 19 C 5.818027 4.965132 4.518237 3.898675 2.437183 20 C 4.878563 3.906446 3.186191 2.687683 1.468868 21 C 5.475392 4.790896 2.598835 1.468530 1.585099 22 C 6.609711 6.175641 3.886450 2.620481 2.680349 23 C 8.506551 8.407120 6.088699 4.793843 4.887824 24 C 8.795543 8.379657 6.047586 4.835642 4.717447 25 C 10.194083 9.650820 7.331279 6.190362 5.944762 26 C 11.282930 10.868195 8.495765 7.333903 7.184832 27 C 12.573550 12.061098 9.705412 8.585059 8.351769 28 C 12.879492 12.170490 9.899586 8.852740 8.472458 29 C 11.946566 11.104260 8.927297 7.939532 7.458246 30 C 10.582906 9.801017 7.599504 6.570240 6.128367 31 C 14.275231 13.507069 11.260958 10.247771 9.827289 32 H 1.080222 3.136797 4.463227 4.872370 5.422574 33 H 3.150749 1.079561 2.876240 4.063162 4.429474 34 H 5.114291 5.456682 4.160448 2.759036 2.218836 35 H 7.388896 6.923133 6.350476 5.378571 3.808662 36 H 5.948083 4.887843 2.756672 2.177049 2.211845 37 H 9.280629 9.331238 7.031294 5.734904 5.865358 38 H 11.217266 10.980686 8.581494 7.387976 7.381972 39 H 13.426787 12.996838 10.610761 9.476779 9.301059 40 H 12.369685 11.384686 9.321355 8.419801 7.838536 41 H 9.905304 8.995755 6.904451 5.948994 5.399680 42 H 4.146003 2.666483 1.086265 2.176918 2.909634 43 H 3.904383 3.175245 1.092908 2.120222 3.563530 16 17 18 19 20 16 C 0.000000 17 C 1.346652 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777403 2.384528 1.351618 0.000000 20 C 2.440046 2.729345 2.348783 1.337110 0.000000 21 C 2.639435 3.736329 4.063117 3.647051 2.644789 22 C 3.099930 4.140125 4.651127 4.587269 3.859700 23 C 4.749015 5.598112 6.322305 6.625527 6.125569 24 C 4.816335 5.540978 5.958139 6.140085 5.726262 25 C 6.051662 6.590522 6.814230 7.020213 6.768542 26 C 7.167268 7.706672 8.040089 8.342166 8.096232 27 C 8.355346 8.782907 8.981265 9.285604 9.141799 28 C 8.586429 8.895695 8.866567 9.092074 9.055691 29 C 7.689878 7.958227 7.780305 7.903452 7.898046 30 C 6.382001 6.755402 6.677964 6.777874 6.667297 31 C 9.942689 10.175559 10.060889 10.290297 10.328265 32 H 5.565095 6.211120 6.910014 6.552823 5.720096 33 H 5.519469 6.128422 6.022396 4.935633 3.927240 34 H 1.082042 2.111934 3.397448 3.859322 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326851 36 H 3.478511 4.389711 4.380096 3.703768 2.710568 37 H 5.578374 6.372527 7.184039 7.592909 7.136257 38 H 7.267394 7.897244 8.411222 8.766395 8.440126 39 H 9.239976 9.677543 9.946985 10.301783 10.149775 40 H 8.149460 8.314373 7.949790 7.997524 8.087852 41 H 5.790799 6.124699 5.892608 5.867736 5.777386 42 H 4.306612 5.248777 5.273358 4.272657 2.967531 43 H 4.679047 5.877248 6.294617 5.553844 4.221434 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093677 4.721357 3.029048 2.508472 1.400524 27 C 7.279199 5.973948 4.410347 3.779688 2.421918 28 C 7.450844 6.309428 5.209881 4.270527 2.794738 29 C 6.491338 5.521350 4.950593 3.765263 2.421938 30 C 5.131750 4.136493 3.768432 2.486132 1.399973 31 C 8.829006 7.727454 6.621136 5.705848 4.230073 32 H 6.300767 7.323047 9.049689 9.458543 10.885548 33 H 5.007810 6.460096 8.795733 8.607165 9.783335 34 H 2.958766 3.073027 4.309337 4.679914 6.007679 35 H 4.901614 5.297834 6.721031 6.270079 6.935903 36 H 1.085128 2.129156 4.479519 3.911480 4.949062 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288566 4.840784 2.737962 2.738086 2.162528 39 H 8.220285 6.865577 5.071770 4.653483 3.404588 40 H 6.952184 6.157075 5.889962 4.632744 3.404698 41 H 4.482517 3.743051 4.034683 2.678467 2.147337 42 H 2.758342 4.153784 6.486903 6.217223 7.368759 43 H 3.079320 4.114854 6.092305 6.150193 7.438003 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916816 13.233457 13.607444 12.724204 11.350957 33 H 11.054303 12.178752 12.173406 11.038267 9.790368 34 H 6.978907 8.239953 8.644936 7.892755 6.566219 35 H 8.115255 8.935484 8.728559 7.652028 6.682316 36 H 6.252240 7.321418 7.322279 6.251623 4.964233 37 H 2.923190 4.253369 5.283248 5.303820 4.304279 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157154 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610635 9.731573 9.776943 8.708691 7.441643 43 H 8.506149 9.732165 10.013856 9.130699 7.814712 31 32 33 34 35 31 C 0.000000 32 H 15.015947 0.000000 33 H 13.462092 4.166288 0.000000 34 H 10.032610 5.508602 6.080791 0.000000 35 H 9.832937 7.932017 7.018300 4.190829 0.000000 36 H 8.640099 6.871135 4.871131 3.968227 5.152922 37 H 6.623092 9.745344 9.773897 5.012577 7.523115 38 H 4.583197 11.782325 11.260443 6.919337 8.556617 39 H 2.675307 14.049694 13.150973 9.044152 9.888528 40 H 2.676165 13.188663 11.224751 8.475724 7.744315 41 H 4.596527 10.717822 8.918619 6.129757 5.927891 42 H 11.084935 5.195146 2.573225 4.783072 6.261055 43 H 11.377315 4.811182 3.529871 4.756750 7.320705 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590223 2.280120 0.000000 39 H 8.311036 4.707127 2.454276 0.000000 40 H 6.582391 6.321482 4.956178 4.302433 0.000000 41 H 4.185680 4.775802 4.295743 4.955199 2.475998 42 H 2.492357 7.493158 8.823820 10.686754 8.987136 43 H 3.221969 6.970020 8.510219 10.583700 9.587332 41 42 43 41 H 0.000000 42 H 6.647913 0.000000 43 H 7.215564 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252946 0.0642916 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3151223552 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2809913574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000024 0.000028 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2860 1719. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2294 1528. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001717 -0.000000276 0.000000052 2 9 -0.000000240 -0.000002501 -0.000000191 3 9 -0.000001394 0.000001127 -0.000000099 4 8 0.000001487 0.000000530 0.000000151 5 1 0.000001712 0.000000661 0.000000165 6 7 0.000000435 0.000001759 0.000000212 7 7 0.000001114 0.000001473 0.000000269 8 7 0.000000511 0.000001762 0.000000220 9 7 0.000000016 -0.000000020 0.000000023 10 7 -0.000001717 -0.000001520 -0.000000266 11 6 0.000001347 0.000001557 0.000000024 12 6 0.000000035 0.000002168 0.000000058 13 6 0.000000529 0.000001904 0.000000212 14 6 0.000000618 0.000001067 0.000000128 15 6 -0.000000332 -0.000000143 0.000000045 16 6 0.000000145 -0.000000873 -0.000000117 17 6 -0.000000243 -0.000001687 -0.000000091 18 6 -0.000001677 -0.000001383 -0.000000262 19 6 -0.000001970 -0.000000393 -0.000000178 20 6 -0.000000896 0.000000194 0.000000057 21 6 -0.000000115 0.000000713 -0.000000016 22 6 0.000000502 0.000000162 0.000000114 23 6 0.000001343 -0.000000725 0.000000144 24 6 0.000000562 -0.000000443 -0.000000057 25 6 0.000000013 -0.000000763 -0.000000043 26 6 0.000000566 -0.000001042 -0.000000014 27 6 0.000000078 -0.000001430 -0.000000189 28 6 -0.000000871 -0.000001044 -0.000000118 29 6 -0.000001324 -0.000000751 -0.000000248 30 6 -0.000000953 -0.000000491 -0.000000111 31 6 -0.000001399 -0.000001287 -0.000000065 32 1 0.000001677 0.000001137 0.000000225 33 1 -0.000000644 0.000002491 0.000000109 34 1 0.000000909 -0.000000966 -0.000000007 35 1 -0.000001955 -0.000002027 -0.000000247 36 1 -0.000000505 0.000001129 0.000000042 37 1 0.000001979 -0.000001082 0.000000064 38 1 0.000001309 -0.000001091 -0.000000001 39 1 0.000000495 -0.000001503 -0.000000061 40 1 -0.000002166 -0.000000664 -0.000000183 41 1 -0.000001355 -0.000000321 -0.000000074 42 1 -0.000000264 0.000002175 0.000000121 43 1 0.000000923 0.000002417 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002501 RMS 0.000001004 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 0.000000074 Search for a local minimum. Step number 66 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 66 DE= 1.96D-11 DEPred=-3.46D-11 R=-5.65D-01 Trust test=-5.65D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 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 0 1 0 Eigenvalues --- 0.00147 0.00201 0.00288 0.00936 0.01113 Eigenvalues --- 0.01233 0.01495 0.01543 0.01582 0.01802 Eigenvalues --- 0.01878 0.01911 0.01970 0.02047 0.02096 Eigenvalues --- 0.02099 0.02139 0.02152 0.02160 0.02193 Eigenvalues --- 0.02200 0.02213 0.02225 0.02251 0.02372 Eigenvalues --- 0.02457 0.02503 0.02541 0.02573 0.02643 Eigenvalues --- 0.02849 0.03343 0.04912 0.05209 0.05424 Eigenvalues --- 0.05738 0.05913 0.06561 0.06780 0.07255 Eigenvalues --- 0.07599 0.08291 0.09171 0.10057 0.12188 Eigenvalues --- 0.13116 0.15327 0.15847 0.15920 0.15973 Eigenvalues --- 0.16001 0.16002 0.16012 0.16034 0.16120 Eigenvalues --- 0.16690 0.17740 0.18401 0.20397 0.20820 Eigenvalues --- 0.22018 0.22541 0.22852 0.22960 0.23827 Eigenvalues --- 0.23949 0.24395 0.24474 0.24614 0.24943 Eigenvalues --- 0.25008 0.25204 0.25711 0.25997 0.28019 Eigenvalues --- 0.28967 0.30206 0.30515 0.31088 0.32334 Eigenvalues --- 0.33119 0.33415 0.34431 0.34775 0.35004 Eigenvalues --- 0.35108 0.35155 0.35256 0.35354 0.35415 Eigenvalues --- 0.35440 0.35456 0.35622 0.35665 0.35783 Eigenvalues --- 0.35985 0.36120 0.36624 0.40495 0.40941 Eigenvalues --- 0.42156 0.42546 0.44380 0.45821 0.46633 Eigenvalues --- 0.46784 0.47904 0.48411 0.49035 0.50385 Eigenvalues --- 0.50891 0.51357 0.51928 0.52439 0.53302 Eigenvalues --- 0.55274 0.56708 0.56896 0.58174 0.60998 Eigenvalues --- 0.64499 0.67693 1.28478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.02391734D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45822 0.54178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 0.00000 2.04007 R18 2.86819 0.00000 -0.00000 0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97345 -0.00000 -0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79375 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 -0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 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D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 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 0.000022 0.000004 NO Predicted change in Energy=-3.784155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708064 5.250756 7.303190 2 9 0 -1.091579 8.017487 3.885147 3 9 0 3.926345 9.708387 4.030417 4 8 0 3.114430 5.636641 4.849337 5 1 0 3.289052 5.419098 3.912007 6 7 0 5.231322 7.470079 0.931295 7 7 0 4.367660 6.040602 2.442234 8 7 0 4.965564 7.083313 3.066996 9 7 0 2.060514 7.508354 8.471418 10 7 0 -0.517406 9.401918 15.385903 11 6 0 4.551006 6.321885 1.164612 12 6 0 5.469471 7.922552 2.151287 13 6 0 4.957403 7.164353 4.517658 14 6 0 3.556734 6.923831 5.050518 15 6 0 2.444220 8.031716 4.946884 16 6 0 1.085429 7.559553 4.605723 17 6 0 0.142500 8.435616 4.209657 18 6 0 0.383089 9.855030 4.363910 19 6 0 1.672054 10.260691 4.334279 20 6 0 2.684694 9.396691 4.460478 21 6 0 3.107287 7.546329 6.302347 22 6 0 2.326250 6.878730 7.363697 23 6 0 1.051683 5.472460 8.871404 24 6 0 1.337732 6.723956 9.342314 25 6 0 0.940409 7.282702 10.649324 26 6 0 0.404810 6.470867 11.657057 27 6 0 0.026015 7.010870 12.875459 28 6 0 0.185239 8.382413 13.105116 29 6 0 0.725810 9.203157 12.109319 30 6 0 1.099009 8.652057 10.893535 31 6 0 -0.203328 8.946356 14.366533 32 1 0 4.181086 5.675172 0.382435 33 1 0 5.988352 8.832239 2.413364 34 1 0 0.853049 6.506339 4.692643 35 1 0 -0.451556 10.488787 4.658469 36 1 0 3.749328 8.320826 6.709089 37 1 0 0.490833 4.681454 9.347159 38 1 0 0.289915 5.404110 11.500369 39 1 0 -0.386435 6.375162 13.650503 40 1 0 0.849736 10.264938 12.289452 41 1 0 1.518091 9.281382 10.117705 42 1 0 5.348605 8.135697 4.806488 43 1 0 5.602514 6.381442 4.924268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213044 0.000000 3 F 5.958380 5.297151 0.000000 4 O 2.854499 4.928347 4.231897 0.000000 5 H 3.745396 5.093356 4.337990 0.977960 0.000000 6 N 7.611819 7.000284 4.039498 4.815993 4.106529 7 N 5.596981 5.982756 4.021160 2.743705 1.926108 8 N 5.649328 6.183125 2.983147 2.948949 2.508854 9 N 2.566267 5.588273 5.295654 4.211118 5.163577 10 N 9.354951 11.598004 12.197864 11.763790 12.728011 11 C 6.849218 6.489618 4.480115 4.013790 3.155270 12 C 6.915836 6.786948 3.016881 4.248657 3.757877 13 C 4.688203 6.141506 2.787937 2.416705 2.489201 14 C 3.360252 4.915382 2.988472 1.375851 1.905802 15 C 3.718581 3.691797 2.418229 2.488992 2.934363 16 C 3.604795 2.338439 3.608223 2.806026 3.149404 17 C 4.707895 1.342792 3.996193 4.132290 4.369069 18 C 5.620878 2.404251 3.561935 5.048828 5.322248 19 C 5.823675 3.587667 2.340769 4.871096 5.121916 20 C 5.120898 4.061213 1.350483 3.804453 4.060457 21 C 2.868653 4.867784 3.241452 2.399624 3.204976 22 C 1.742446 5.007858 4.655965 2.913077 3.869326 23 C 1.714434 5.994456 7.045702 4.523152 5.440983 24 C 2.542732 6.111910 6.619969 4.952347 5.915956 25 C 3.989325 7.100914 7.655697 6.409035 7.374320 26 C 4.705666 8.064353 9.002687 7.374484 8.331319 27 C 6.080910 9.115263 10.036132 8.708929 9.670813 28 C 6.766729 9.315110 9.904759 9.180267 10.145351 29 C 6.299617 8.505629 8.704443 8.434031 9.385374 30 C 4.983009 7.370133 7.497469 7.048899 7.999378 31 C 8.197663 10.559888 11.156620 10.608428 11.573045 32 H 7.361577 6.749550 5.444216 4.592652 3.649544 33 H 7.420127 7.277045 2.763036 4.940166 4.602356 34 H 3.020347 2.591755 4.487405 2.427915 2.779496 35 H 6.252638 2.667391 4.491046 6.024617 6.344375 36 H 3.734307 5.612579 3.021910 3.326653 4.056544 37 H 2.446133 6.592930 8.083350 5.293963 6.157518 38 H 4.432942 8.168835 9.356847 7.229673 8.159552 39 H 6.777875 9.927570 11.056967 9.500631 10.452826 40 H 7.123311 8.913590 8.831021 9.050153 9.980682 41 H 4.919708 6.874052 6.560266 6.602131 7.520920 42 H 5.273514 6.506828 2.257977 3.352411 3.524453 43 H 4.701538 6.969024 3.831066 2.598250 2.702385 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179788 6.620292 6.150426 0.000000 10 N 15.675317 14.237305 13.681898 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408456 12 C 1.322811 2.200085 1.340435 7.192815 14.600899 13 C 3.609779 2.432693 1.452947 4.913504 12.373317 14 C 4.480026 2.870686 2.438154 3.779272 11.382430 15 C 4.920196 3.733286 3.284908 3.583779 10.937175 16 C 5.540565 4.214373 4.201182 3.987106 11.053310 17 C 6.129929 5.168351 5.137737 4.764578 11.237335 18 C 6.401265 5.841190 5.510306 5.019189 11.067996 19 C 5.660053 5.353063 4.748573 4.984193 11.299098 20 C 4.759441 4.262513 3.534950 4.476947 11.385007 21 C 5.776291 4.330845 3.759663 2.408743 9.954527 22 C 7.082721 5.393571 5.046729 1.301571 8.877422 23 C 9.192671 7.256219 7.183625 2.307076 7.767971 24 C 9.298493 7.566937 7.257404 1.377009 6.865711 25 C 10.624836 8.980267 8.586811 2.459437 5.389942 26 C 11.804050 10.040033 9.744984 3.737116 4.831753 27 C 13.037222 11.342111 10.982274 4.876706 3.509237 28 C 13.209740 11.690756 11.193883 5.074623 2.595204 29 C 12.175854 10.803581 10.209449 4.229435 3.510141 30 C 10.849853 9.430178 8.869381 2.845910 4.832851 31 C 14.567787 13.096802 12.564549 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560901 16.157614 33 H 2.150605 3.228113 2.128866 7.340340 14.523642 34 H 5.851992 4.199255 4.459642 4.091594 11.162810 35 H 7.436365 6.922636 6.593574 5.452711 10.782554 36 H 6.025195 4.877274 4.034291 2.572549 9.729382 37 H 10.053628 8.034616 8.076670 3.349953 7.730831 38 H 11.848673 9.954041 9.787910 4.091138 5.633081 39 H 13.947627 12.179435 11.880908 5.839059 3.491421 40 H 12.490687 11.277788 10.588506 4.862317 3.493120 41 H 10.072688 8.805427 8.150403 2.479538 5.649042 42 H 3.933691 3.307775 2.068832 4.963548 12.162952 43 H 4.155327 2.793121 2.085135 5.137895 12.490896 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056006 3.614076 1.517783 0.000000 15 C 4.654853 4.120609 2.693074 1.573479 0.000000 16 C 5.038183 5.037444 3.893087 2.590238 1.478392 17 C 5.759781 5.733824 4.989416 3.827471 2.450419 18 C 6.331678 5.873793 5.309212 4.374400 2.812933 19 C 5.818019 4.965151 4.518236 3.898673 2.437182 20 C 4.878553 3.906459 3.186191 2.687682 1.468869 21 C 5.475391 4.790903 2.598836 1.468530 1.585099 22 C 6.609711 6.175647 3.886449 2.620482 2.680351 23 C 8.506553 8.407127 6.088699 4.793843 4.887823 24 C 8.795544 8.379663 6.047584 4.835642 4.717452 25 C 10.194084 9.650826 7.331274 6.190362 5.944770 26 C 11.282931 10.868203 8.495766 7.333905 7.184835 27 C 12.573551 12.061104 9.705410 8.585060 8.351775 28 C 12.879493 12.170495 9.899579 8.852739 8.472469 29 C 11.946567 11.104263 8.927285 7.939530 7.458263 30 C 10.582907 9.801021 7.599492 6.570238 6.128383 31 C 14.275232 13.507073 11.260950 10.247770 9.827301 32 H 1.080222 3.136797 4.463227 4.872367 5.422564 33 H 3.150749 1.079561 2.876239 4.063172 4.429496 34 H 5.114286 5.456693 4.160448 2.759037 2.218837 35 H 7.388892 6.923155 6.350475 5.378568 3.808661 36 H 5.948081 4.887849 2.756673 2.177049 2.211845 37 H 9.280630 9.331244 7.031295 5.734905 5.865355 38 H 11.217267 10.980695 8.581500 7.387979 7.381971 39 H 13.426788 12.996846 10.610763 9.476780 9.301062 40 H 12.369686 11.384687 9.321338 8.419798 7.838556 41 H 9.905305 8.995756 6.904434 5.948991 5.399701 42 H 4.146003 2.666483 1.086265 2.176918 2.909635 43 H 3.904386 3.175239 1.092908 2.120222 3.563529 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777402 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639435 3.736328 4.063113 3.647046 2.644788 22 C 3.099933 4.140125 4.651124 4.587266 3.859701 23 C 4.749014 5.598107 6.322297 6.625521 6.125568 24 C 4.816344 5.540986 5.958143 6.140088 5.726268 25 C 6.051677 6.590538 6.814243 7.020222 6.768552 26 C 7.167272 7.706674 8.040088 8.342167 8.096238 27 C 8.355355 8.782916 8.981271 9.285610 9.141807 28 C 8.586450 8.895721 8.866591 9.092092 9.055706 29 C 7.689910 7.958268 7.780344 7.903480 7.898067 30 C 6.382032 6.755441 6.678000 6.777900 6.667316 31 C 9.942712 10.175588 10.060916 10.290318 10.328281 32 H 5.565083 6.211107 6.910002 6.552808 5.720081 33 H 5.519495 6.128455 6.022433 4.935668 3.927268 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326851 36 H 3.478512 4.389709 4.380092 3.703763 2.710568 37 H 5.578370 6.372519 7.184029 7.592901 7.136255 38 H 7.267387 7.897230 8.411207 8.766386 8.440126 39 H 9.239979 9.677542 9.946983 10.301784 10.149780 40 H 8.149500 8.314427 7.949843 7.997562 8.087878 41 H 5.790841 6.124754 5.892662 5.867774 5.777411 42 H 4.306613 5.248779 5.273359 4.272658 2.967532 43 H 4.679046 5.877249 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093679 4.721358 3.029046 2.508472 1.400524 27 C 7.279201 5.973949 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209882 4.270527 2.794738 29 C 6.491336 5.521349 4.950595 3.765263 2.421938 30 C 5.131747 4.136492 3.768434 2.486132 1.399973 31 C 8.829006 7.727454 6.621136 5.705848 4.230073 32 H 6.300764 7.323045 9.049688 9.458543 10.885548 33 H 5.007822 6.460107 8.795743 8.607175 9.783344 34 H 2.958769 3.073033 4.309339 4.679926 6.007697 35 H 4.901608 5.297828 6.721018 6.270080 6.935914 36 H 1.085128 2.129155 4.479519 3.911478 4.949059 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288570 4.840787 2.737958 2.738086 2.162528 39 H 8.220288 6.865578 5.071769 4.653483 3.404588 40 H 6.952180 6.157074 5.889964 4.632744 3.404698 41 H 4.482512 3.743049 4.034686 2.678467 2.147337 42 H 2.758342 4.153783 6.486903 6.217220 7.368753 43 H 3.079321 4.114853 6.092307 6.150188 7.437994 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916815 13.233456 13.607445 12.724206 11.350959 33 H 11.054314 12.178763 12.173415 11.038273 9.790375 34 H 6.978913 8.239965 8.644960 7.892788 6.566252 35 H 8.115250 8.935486 8.728584 7.652072 6.682356 36 H 6.252243 7.321419 7.322274 6.251613 4.964222 37 H 2.923187 4.253367 5.283250 5.303823 4.304282 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610636 9.731572 9.776934 8.708676 7.441628 43 H 8.506149 9.732161 10.013842 9.130678 7.814692 31 32 33 34 35 31 C 0.000000 32 H 15.015949 0.000000 33 H 13.462100 4.166288 0.000000 34 H 10.032634 5.508590 6.080811 0.000000 35 H 9.832966 7.932006 7.018338 4.190829 0.000000 36 H 8.640094 6.871131 4.871141 3.968230 5.152914 37 H 6.623093 9.745344 9.773906 5.012577 7.523100 38 H 4.583197 11.782323 11.260457 6.919332 8.556594 39 H 2.675307 14.049692 13.150986 9.044157 9.888520 40 H 2.676165 13.188666 11.224755 8.475764 7.744377 41 H 4.596527 10.717825 8.918623 6.129799 5.927951 42 H 11.084925 5.195145 2.573225 4.783073 6.261055 43 H 11.377300 4.811187 3.529860 4.756750 7.320703 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590230 2.280112 0.000000 39 H 8.311040 4.707124 2.454275 0.000000 40 H 6.582375 6.321486 4.956177 4.302434 0.000000 41 H 4.185661 4.775807 4.295743 4.955199 2.475998 42 H 2.492357 7.493159 8.823828 10.686756 8.987115 43 H 3.221970 6.970022 8.510228 10.583701 9.587303 41 42 43 41 H 0.000000 42 H 6.647891 0.000000 43 H 7.215536 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252943 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3148310891 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2807000991 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000012 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1872 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3401 2646. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001697 -0.000000357 0.000000133 2 9 -0.000000054 -0.000002478 -0.000000144 3 9 -0.000001534 0.000001072 0.000000038 4 8 0.000001498 0.000000556 0.000000113 5 1 0.000001712 0.000000668 0.000000198 6 7 0.000000339 0.000001961 0.000000005 7 7 0.000001504 0.000001483 0.000000230 8 7 0.000000478 0.000001743 0.000000138 9 7 -0.000000120 0.000000070 0.000000082 10 7 -0.000001728 -0.000001540 -0.000000328 11 6 0.000001129 0.000001365 0.000000240 12 6 -0.000000015 0.000002105 0.000000361 13 6 0.000000521 0.000001921 0.000000045 14 6 0.000000613 0.000000808 0.000000072 15 6 -0.000000118 0.000000309 -0.000000092 16 6 0.000000136 -0.000000927 -0.000000040 17 6 -0.000000736 -0.000001586 -0.000000184 18 6 -0.000001492 -0.000001480 -0.000000192 19 6 -0.000001555 -0.000000547 -0.000000118 20 6 -0.000001201 0.000000376 -0.000000187 21 6 0.000000095 0.000000654 0.000000091 22 6 0.000000462 0.000000063 0.000000010 23 6 0.000001474 -0.000000638 0.000000060 24 6 0.000000476 -0.000000535 0.000000027 25 6 0.000000050 -0.000000675 -0.000000055 26 6 0.000000641 -0.000001007 -0.000000087 27 6 0.000000138 -0.000001433 -0.000000097 28 6 -0.000000856 -0.000001204 -0.000000286 29 6 -0.000001399 -0.000000659 -0.000000340 30 6 -0.000000994 -0.000000641 -0.000000146 31 6 -0.000001461 -0.000001159 0.000000219 32 1 0.000001706 0.000001126 0.000000173 33 1 -0.000000673 0.000002578 0.000000118 34 1 0.000000877 -0.000001133 0.000000006 35 1 -0.000002035 -0.000001974 -0.000000274 36 1 -0.000000499 0.000001150 0.000000051 37 1 0.000002004 -0.000001068 0.000000049 38 1 0.000001406 -0.000001119 0.000000054 39 1 0.000000579 -0.000001506 -0.000000015 40 1 -0.000002269 -0.000000633 -0.000000197 41 1 -0.000001437 -0.000000293 -0.000000113 42 1 -0.000000303 0.000002183 0.000000140 43 1 0.000000942 0.000002401 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002578 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000085 Search for a local minimum. Step number 67 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 67 DE= -3.82D-11 DEPred=-3.78D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00174 0.00256 0.00388 0.00945 0.01100 Eigenvalues --- 0.01241 0.01485 0.01500 0.01576 0.01802 Eigenvalues --- 0.01878 0.01909 0.01945 0.02038 0.02087 Eigenvalues --- 0.02098 0.02132 0.02152 0.02161 0.02193 Eigenvalues --- 0.02201 0.02213 0.02227 0.02248 0.02355 Eigenvalues --- 0.02456 0.02502 0.02534 0.02566 0.02633 Eigenvalues --- 0.02810 0.03339 0.04668 0.05234 0.05413 Eigenvalues --- 0.05636 0.05846 0.06551 0.06786 0.07233 Eigenvalues --- 0.07612 0.08296 0.09107 0.10134 0.12196 Eigenvalues --- 0.12988 0.14843 0.15799 0.15878 0.15946 Eigenvalues --- 0.15995 0.16001 0.16009 0.16024 0.16114 Eigenvalues --- 0.16716 0.17686 0.18327 0.20351 0.20791 Eigenvalues --- 0.22012 0.22343 0.22820 0.22955 0.23809 Eigenvalues --- 0.23923 0.24387 0.24405 0.24521 0.24952 Eigenvalues --- 0.25002 0.25206 0.25513 0.26000 0.27918 Eigenvalues --- 0.28986 0.29641 0.30381 0.30900 0.32274 Eigenvalues --- 0.33205 0.33579 0.34307 0.34746 0.34989 Eigenvalues --- 0.35089 0.35151 0.35253 0.35354 0.35415 Eigenvalues --- 0.35438 0.35446 0.35617 0.35672 0.35777 Eigenvalues --- 0.35987 0.36126 0.36716 0.40301 0.40984 Eigenvalues --- 0.42146 0.42546 0.44220 0.45820 0.46496 Eigenvalues --- 0.46640 0.47838 0.48437 0.48815 0.50268 Eigenvalues --- 0.50533 0.51051 0.51793 0.52413 0.53301 Eigenvalues --- 0.55214 0.56672 0.56881 0.58120 0.61051 Eigenvalues --- 0.64494 0.68153 1.28360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.62309817D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47597 0.52403 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 -0.00000 0.00000 3.29275 R2 3.23981 -0.00000 -0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 0.00000 1.84808 R6 2.59998 0.00000 -0.00000 0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 -0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 -0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R17 2.04007 0.00000 -0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 -0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 -0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 0.00000 0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73613 0.00000 -0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 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 0.000031 0.000004 NO Predicted change in Energy=-3.708146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708104 5.250739 7.303203 2 9 0 -1.091581 8.017516 3.885202 3 9 0 3.926357 9.708378 4.030410 4 8 0 3.114426 5.636637 4.849331 5 1 0 3.289036 5.419100 3.911997 6 7 0 5.231312 7.470077 0.931281 7 7 0 4.367630 6.040609 2.442218 8 7 0 4.965555 7.083307 3.066982 9 7 0 2.060525 7.508350 8.471417 10 7 0 -0.517463 9.401932 15.385873 11 6 0 4.550976 6.321895 1.164596 12 6 0 5.469474 7.922541 2.151275 13 6 0 4.957406 7.164339 4.517645 14 6 0 3.556739 6.923824 5.050514 15 6 0 2.444232 8.031716 4.946895 16 6 0 1.085433 7.559564 4.605748 17 6 0 0.142506 8.435635 4.209697 18 6 0 0.383107 9.855046 4.363952 19 6 0 1.672074 10.260698 4.334306 20 6 0 2.684710 9.396691 4.460489 21 6 0 3.107307 7.546319 6.302349 22 6 0 2.326272 6.878721 7.363702 23 6 0 1.051715 5.472446 8.871414 24 6 0 1.337748 6.723949 9.342315 25 6 0 0.940412 7.282700 10.649320 26 6 0 0.404834 6.470862 11.657061 27 6 0 0.026024 7.010869 12.875457 28 6 0 0.185211 8.382419 13.105098 29 6 0 0.725762 9.203166 12.109292 30 6 0 1.098976 8.652062 10.893515 31 6 0 -0.203371 8.946367 14.366508 32 1 0 4.181041 5.675191 0.382418 33 1 0 5.988372 8.832217 2.413354 34 1 0 0.853047 6.506352 4.692669 35 1 0 -0.451530 10.488808 4.658525 36 1 0 3.749358 8.320810 6.709090 37 1 0 0.490871 4.681438 9.347172 38 1 0 0.289968 5.404101 11.500385 39 1 0 -0.386409 6.375159 13.650509 40 1 0 0.849659 10.264952 12.289413 41 1 0 1.518042 9.281388 10.117678 42 1 0 5.348616 8.135680 4.806476 43 1 0 5.602515 6.381423 4.924246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213062 0.000000 3 F 5.958386 5.297150 0.000000 4 O 2.854496 4.928349 4.231895 0.000000 5 H 3.745394 5.093357 4.337984 0.977960 0.000000 6 N 7.611823 7.000308 4.039492 4.815996 4.106532 7 N 5.596977 5.982755 4.021145 2.743703 1.926107 8 N 5.649324 6.183132 2.983140 2.948949 2.508855 9 N 2.566268 5.588236 5.295658 4.211119 5.163576 10 N 9.354950 11.597915 12.197868 11.763791 12.728009 11 C 6.849219 6.489629 4.480101 4.013792 3.155272 12 C 6.915836 6.786970 3.016881 4.248660 3.757881 13 C 4.688194 6.141509 2.787937 2.416705 2.489202 14 C 3.360249 4.915383 2.988473 1.375851 1.905802 15 C 3.718589 3.691797 2.418230 2.488992 2.934361 16 C 3.604810 2.338439 3.608222 2.806027 3.149403 17 C 4.707912 1.342792 3.996192 4.132291 4.369069 18 C 5.620895 2.404251 3.561935 5.048829 5.322247 19 C 5.823688 3.587666 2.340769 4.871095 5.121912 20 C 5.120908 4.061213 1.350483 3.804452 4.060454 21 C 2.868652 4.867781 3.241458 2.399625 3.204976 22 C 1.742446 5.007847 4.655971 2.913078 3.869325 23 C 1.714434 5.994447 7.045708 4.523150 5.440980 24 C 2.542732 6.111877 6.619974 4.952347 5.915954 25 C 3.989324 7.100861 7.655701 6.409035 7.374318 26 C 4.705666 8.064316 9.002691 7.374484 8.331317 27 C 6.080910 9.115211 10.036136 8.708929 9.670812 28 C 6.766728 9.315033 9.904762 9.180268 10.145349 29 C 6.299616 8.505536 8.704446 8.434031 9.385371 30 C 4.983008 7.370049 7.497473 7.048899 7.999375 31 C 8.197663 10.559803 11.156623 10.608428 11.573043 32 H 7.361579 6.749557 5.444199 4.592653 3.649545 33 H 7.420129 7.277074 2.763048 4.940170 4.602360 34 H 3.020360 2.591756 4.487404 2.427917 2.779498 35 H 6.252656 2.667392 4.491046 6.024617 6.344374 36 H 3.734303 5.612576 3.021920 3.326654 4.056544 37 H 2.446133 6.592927 8.083356 5.293960 6.157516 38 H 4.432941 8.168820 9.356851 7.229672 8.159551 39 H 6.777875 9.927528 11.056971 9.500631 10.452825 40 H 7.123310 8.913481 8.831024 9.050154 9.980679 41 H 4.919707 6.873955 6.560269 6.602131 7.520916 42 H 5.273505 6.506830 2.257981 3.352411 3.524453 43 H 4.701523 6.969026 3.831067 2.598250 2.702387 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179792 6.620290 6.150429 0.000000 10 N 15.675321 14.237304 13.681907 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408453 12 C 1.322811 2.200085 1.340435 7.192822 14.600910 13 C 3.609779 2.432694 1.452947 4.913510 12.373334 14 C 4.480029 2.870683 2.438154 3.779273 11.382433 15 C 4.920204 3.733280 3.284909 3.583769 10.937156 16 C 5.540580 4.214369 4.201186 3.987081 11.053265 17 C 6.129948 5.168347 5.137742 4.764547 11.237268 18 C 6.401281 5.841183 5.510309 5.019161 11.067930 19 C 5.660063 5.353052 4.748572 4.984175 11.299057 20 C 4.759446 4.262502 3.534948 4.476939 11.384988 21 C 5.776295 4.330842 3.759663 2.408744 9.954529 22 C 7.082725 5.393568 5.046729 1.301571 8.877423 23 C 9.192674 7.256215 7.183623 2.307076 7.767969 24 C 9.298496 7.566933 7.257405 1.377009 6.865711 25 C 10.624839 8.980264 8.586814 2.459437 5.389942 26 C 11.804053 10.040030 9.744985 3.737114 4.831753 27 C 13.037225 11.342109 10.982277 4.876705 3.509237 28 C 13.209743 11.690754 11.193889 5.074623 2.595205 29 C 12.175857 10.803578 10.209457 4.229436 3.510142 30 C 10.849856 9.430175 8.869388 2.845911 4.832852 31 C 14.567791 13.096800 12.564557 6.476513 1.159869 32 H 2.150799 2.100267 3.131316 8.560897 16.157604 33 H 2.150605 3.228113 2.128866 7.340350 14.523660 34 H 5.852009 4.199255 4.459648 4.091569 11.162763 35 H 7.436382 6.922629 6.593577 5.452678 10.782469 36 H 6.025198 4.877271 4.034290 2.572556 9.729396 37 H 10.053631 8.034612 8.076667 3.349953 7.730828 38 H 11.848675 9.954038 9.787908 4.091135 5.633082 39 H 13.947630 12.179433 11.880910 5.839058 3.491420 40 H 12.490691 11.277785 10.588517 4.862319 3.493120 41 H 10.072691 8.805424 8.150412 2.479542 5.649043 42 H 3.933691 3.307774 2.068832 4.963554 12.162972 43 H 4.155325 2.793126 2.085135 5.137906 12.490926 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056006 3.614080 1.517783 0.000000 15 C 4.654852 4.120619 2.693073 1.573478 0.000000 16 C 5.038188 5.037460 3.893088 2.590238 1.478392 17 C 5.759788 5.733843 4.989418 3.827471 2.450419 18 C 6.331680 5.873810 5.309212 4.374399 2.812933 19 C 5.818016 4.965163 4.518236 3.898672 2.437181 20 C 4.878548 3.906468 3.186190 2.687682 1.468869 21 C 5.475391 4.790907 2.598835 1.468530 1.585098 22 C 6.609711 6.175652 3.886449 2.620481 2.680348 23 C 8.506552 8.407129 6.088697 4.793842 4.887823 24 C 8.795543 8.379668 6.047587 4.835642 4.717444 25 C 10.194082 9.650832 7.331282 6.190362 5.944758 26 C 11.282930 10.868207 8.495769 7.333904 7.184827 27 C 12.573550 12.061110 9.705417 8.585061 8.351764 28 C 12.879490 12.170504 9.899592 8.852741 8.472452 29 C 11.946563 11.104275 8.927303 7.939533 7.458241 30 C 10.582903 9.801031 7.599508 6.570241 6.128363 31 C 14.275229 13.507084 11.260966 10.247773 9.827283 32 H 1.080222 3.136797 4.463228 4.872366 5.422561 33 H 3.150749 1.079561 2.876239 4.063178 4.429511 34 H 5.114294 5.456709 4.160450 2.759037 2.218837 35 H 7.388896 6.923173 6.350475 5.378567 3.808660 36 H 5.948081 4.887852 2.756671 2.177050 2.211845 37 H 9.280630 9.331247 7.031292 5.734903 5.865357 38 H 11.217267 10.980696 8.581497 7.387976 7.381968 39 H 13.426788 12.996851 10.610767 9.476780 9.301054 40 H 12.369681 11.384701 9.321361 8.419803 7.838531 41 H 9.905300 8.995769 6.904455 5.948995 5.399676 42 H 4.146003 2.666483 1.086265 2.176918 2.909634 43 H 3.904387 3.175234 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639433 3.736325 4.063111 3.647046 2.644790 22 C 3.099925 4.140116 4.651118 4.587263 3.859702 23 C 4.749010 5.598102 6.322296 6.625523 6.125572 24 C 4.816324 5.540960 5.958121 6.140075 5.726263 25 C 6.051648 6.590497 6.814206 7.020200 6.768542 26 C 7.167252 7.706645 8.040063 8.342152 8.096232 27 C 8.355328 8.782877 8.981235 9.285588 9.141797 28 C 8.586410 8.895663 8.866534 9.092057 9.055690 29 C 7.689861 7.958196 7.780273 7.903436 7.898046 30 C 6.381986 6.755375 6.677936 6.777859 6.667297 31 C 9.942669 10.175524 10.060854 10.290279 10.328264 32 H 5.565084 6.211110 6.910000 6.552801 5.720072 33 H 5.519515 6.128481 6.022459 4.935691 3.927286 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478510 4.389707 4.380091 3.703765 2.710572 37 H 5.578370 6.372519 7.184032 7.592905 7.136260 38 H 7.267380 7.897220 8.411199 8.766382 8.440125 39 H 9.239958 9.677512 9.946954 10.301767 10.149773 40 H 8.149443 8.314342 7.949756 7.997507 8.087852 41 H 5.790785 6.124674 5.892582 5.867722 5.777387 42 H 4.306614 5.248781 5.273360 4.272657 2.967532 43 H 4.679047 5.877250 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093678 4.721357 3.029046 2.508472 1.400524 27 C 7.279201 5.973948 4.410346 3.779687 2.421918 28 C 7.450846 6.309428 5.209881 4.270527 2.794738 29 C 6.491339 5.521350 4.950593 3.765263 2.421938 30 C 5.131750 4.136493 3.768432 2.486132 1.399973 31 C 8.829008 7.727454 6.621135 5.705848 4.230073 32 H 6.300763 7.323044 9.049687 9.458539 10.885542 33 H 5.007829 6.460114 8.795748 8.607183 9.783356 34 H 2.958765 3.073022 4.309331 4.679903 6.007665 35 H 4.901604 5.297820 6.721017 6.270054 6.935867 36 H 1.085128 2.129157 4.479519 3.911483 4.949066 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288567 4.840784 2.737959 2.738085 2.162528 39 H 8.220287 6.865577 5.071769 4.653483 3.404588 40 H 6.952185 6.157075 5.889962 4.632744 3.404698 41 H 4.482517 3.743051 4.034684 2.678467 2.147337 42 H 2.758341 4.153783 6.486901 6.217224 7.368762 43 H 3.079320 4.114853 6.092302 6.150195 7.438009 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916812 13.233451 13.607437 12.724195 11.350949 33 H 11.054322 12.178773 12.173430 11.038292 9.790393 34 H 6.978890 8.239935 8.644917 7.892737 6.566204 35 H 8.115218 8.935441 8.728512 7.651982 6.682275 36 H 6.252245 7.321424 7.322285 6.251629 4.964238 37 H 2.923188 4.253367 5.283247 5.303820 4.304279 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610639 9.731579 9.776950 8.708698 7.441648 43 H 8.506156 9.732174 10.013866 9.130709 7.814719 31 32 33 34 35 31 C 0.000000 32 H 15.015939 0.000000 33 H 13.462118 4.166288 0.000000 34 H 10.032589 5.508597 6.080830 0.000000 35 H 9.832886 7.932006 7.018364 4.190829 0.000000 36 H 8.640106 6.871130 4.871147 3.968227 5.152911 37 H 6.623090 9.745343 9.773910 5.012572 7.523103 38 H 4.583197 11.782323 11.260459 6.919322 8.556584 39 H 2.675307 14.049690 13.150993 9.044133 9.888484 40 H 2.676166 13.188652 11.224779 8.475707 7.744266 41 H 4.596527 10.717812 8.918645 6.129744 5.927852 42 H 11.084944 5.195145 2.573225 4.783074 6.261053 43 H 11.377327 4.811190 3.529852 4.756750 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590226 2.280116 0.000000 39 H 8.311042 4.707124 2.454276 0.000000 40 H 6.582397 6.321482 4.956178 4.302434 0.000000 41 H 4.185684 4.775803 4.295743 4.955199 2.475998 42 H 2.492356 7.493156 8.823824 10.686761 8.987144 43 H 3.221969 6.970016 8.510225 10.583710 9.587342 41 42 43 41 H 0.000000 42 H 6.647917 0.000000 43 H 7.215570 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252954 0.0642916 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3155679944 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2814369865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2114 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1953 1830. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001617 -0.000000342 0.000000073 2 9 -0.000000232 -0.000002535 -0.000000211 3 9 -0.000001312 0.000001142 -0.000000018 4 8 0.000001497 0.000000559 0.000000167 5 1 0.000001709 0.000000666 0.000000147 6 7 0.000000429 0.000001905 0.000000165 7 7 0.000001324 0.000001286 0.000000197 8 7 0.000000603 0.000001872 0.000000126 9 7 0.000000001 -0.000000040 0.000000019 10 7 -0.000001709 -0.000001512 -0.000000231 11 6 0.000001175 0.000001502 0.000000209 12 6 -0.000000023 0.000002144 0.000000096 13 6 0.000000355 0.000001850 0.000000163 14 6 0.000000693 0.000001111 0.000000108 15 6 -0.000000385 -0.000000107 -0.000000090 16 6 0.000000162 -0.000000856 -0.000000029 17 6 -0.000000337 -0.000001535 -0.000000104 18 6 -0.000001581 -0.000001471 -0.000000168 19 6 -0.000001857 -0.000000356 -0.000000191 20 6 -0.000001165 0.000000148 -0.000000006 21 6 0.000000032 0.000000613 0.000000108 22 6 0.000000509 0.000000178 0.000000054 23 6 0.000001398 -0.000000718 0.000000014 24 6 0.000000575 -0.000000386 -0.000000007 25 6 0.000000007 -0.000000684 -0.000000038 26 6 0.000000544 -0.000001021 -0.000000052 27 6 0.000000079 -0.000001251 -0.000000066 28 6 -0.000000850 -0.000001136 -0.000000204 29 6 -0.000001393 -0.000000749 -0.000000130 30 6 -0.000000946 -0.000000607 -0.000000106 31 6 -0.000001387 -0.000001316 -0.000000133 32 1 0.000001728 0.000001125 0.000000217 33 1 -0.000000675 0.000002527 0.000000137 34 1 0.000000904 -0.000001026 -0.000000023 35 1 -0.000001948 -0.000002013 -0.000000305 36 1 -0.000000537 0.000001144 0.000000012 37 1 0.000001984 -0.000001095 0.000000060 38 1 0.000001323 -0.000001107 0.000000019 39 1 0.000000518 -0.000001489 -0.000000070 40 1 -0.000002167 -0.000000691 -0.000000181 41 1 -0.000001354 -0.000000307 -0.000000106 42 1 -0.000000296 0.000002200 0.000000134 43 1 0.000000987 0.000002376 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002535 RMS 0.000001003 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 0.000000051 Search for a local minimum. Step number 68 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 68 DE= 1.36D-12 DEPred=-3.71D-11 R=-3.68D-02 Trust test=-3.68D-02 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00155 0.00183 0.00288 0.00958 0.01116 Eigenvalues --- 0.01238 0.01492 0.01534 0.01581 0.01802 Eigenvalues --- 0.01879 0.01909 0.01969 0.02047 0.02096 Eigenvalues --- 0.02098 0.02144 0.02153 0.02160 0.02193 Eigenvalues --- 0.02201 0.02212 0.02225 0.02253 0.02374 Eigenvalues --- 0.02455 0.02511 0.02536 0.02574 0.02637 Eigenvalues --- 0.02836 0.03331 0.04926 0.05247 0.05426 Eigenvalues --- 0.05702 0.05926 0.06564 0.06853 0.07268 Eigenvalues --- 0.07615 0.08295 0.09159 0.10062 0.12196 Eigenvalues --- 0.13062 0.15262 0.15831 0.15911 0.15973 Eigenvalues --- 0.15998 0.16002 0.16011 0.16030 0.16119 Eigenvalues --- 0.16697 0.17749 0.18432 0.20333 0.20804 Eigenvalues --- 0.22018 0.22538 0.22861 0.22960 0.23823 Eigenvalues --- 0.23943 0.24403 0.24457 0.24642 0.24947 Eigenvalues --- 0.25007 0.25223 0.25613 0.26001 0.28037 Eigenvalues --- 0.29017 0.30182 0.30547 0.30933 0.32324 Eigenvalues --- 0.33077 0.33440 0.34403 0.34773 0.35004 Eigenvalues --- 0.35117 0.35150 0.35255 0.35350 0.35414 Eigenvalues --- 0.35438 0.35457 0.35622 0.35646 0.35778 Eigenvalues --- 0.35987 0.36119 0.36561 0.40490 0.41035 Eigenvalues --- 0.42160 0.42545 0.44424 0.45824 0.46627 Eigenvalues --- 0.46748 0.47916 0.48463 0.49077 0.50406 Eigenvalues --- 0.50821 0.51185 0.51895 0.52442 0.53306 Eigenvalues --- 0.55362 0.56699 0.56861 0.58140 0.61098 Eigenvalues --- 0.64505 0.67805 1.28436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.50758572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62233 0.37767 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 -0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 0.00000 0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R12 2.74567 0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 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-0.00179 0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 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 0.000013 0.000004 NO Predicted change in Energy=-1.135854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708086 5.250746 7.303198 2 9 0 -1.091579 8.017505 3.885179 3 9 0 3.926354 9.708382 4.030418 4 8 0 3.114428 5.636638 4.849333 5 1 0 3.289044 5.419098 3.912001 6 7 0 5.231312 7.470080 0.931287 7 7 0 4.367646 6.040603 2.442225 8 7 0 4.965559 7.083309 3.066988 9 7 0 2.060521 7.508351 8.471417 10 7 0 -0.517438 9.401927 15.385885 11 6 0 4.550989 6.321890 1.164603 12 6 0 5.469468 7.922548 2.151280 13 6 0 4.957405 7.164344 4.517650 14 6 0 3.556737 6.923826 5.050516 15 6 0 2.444227 8.031716 4.946891 16 6 0 1.085432 7.559559 4.605738 17 6 0 0.142504 8.435628 4.209680 18 6 0 0.383101 9.855040 4.363935 19 6 0 1.672068 10.260696 4.334296 20 6 0 2.684705 9.396691 4.460486 21 6 0 3.107299 7.546322 6.302348 22 6 0 2.326263 6.878724 7.363700 23 6 0 1.051700 5.472452 8.871409 24 6 0 1.337741 6.723952 9.342314 25 6 0 0.940411 7.282701 10.649321 26 6 0 0.404825 6.470864 11.657060 27 6 0 0.026021 7.010869 12.875458 28 6 0 0.185223 8.382417 13.105105 29 6 0 0.725781 9.203163 12.109302 30 6 0 1.098989 8.652060 10.893522 31 6 0 -0.203353 8.946363 14.366518 32 1 0 4.181062 5.675181 0.382426 33 1 0 5.988356 8.832230 2.413357 34 1 0 0.853048 6.506347 4.692658 35 1 0 -0.451540 10.488800 4.658500 36 1 0 3.749346 8.320815 6.709090 37 1 0 0.490853 4.681445 9.347166 38 1 0 0.289947 5.404104 11.500379 39 1 0 -0.386418 6.375160 13.650507 40 1 0 0.849690 10.264947 12.289428 41 1 0 1.518061 9.281385 10.117688 42 1 0 5.348612 8.135687 4.806482 43 1 0 5.602515 6.381430 4.924255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213054 0.000000 3 F 5.958382 5.297152 0.000000 4 O 2.854498 4.928348 4.231896 0.000000 5 H 3.745396 5.093358 4.337988 0.977960 0.000000 6 N 7.611820 7.000293 4.039496 4.815993 4.106529 7 N 5.596980 5.982759 4.021156 2.743704 1.926108 8 N 5.649327 6.183129 2.983144 2.948949 2.508854 9 N 2.566268 5.588251 5.295653 4.211119 5.163577 10 N 9.354950 11.597952 12.197862 11.763791 12.728011 11 C 6.849218 6.489624 4.480111 4.013791 3.155271 12 C 6.915835 6.786955 3.016880 4.248657 3.757878 13 C 4.688199 6.141508 2.787937 2.416706 2.489201 14 C 3.360251 4.915383 2.988472 1.375851 1.905802 15 C 3.718586 3.691796 2.418229 2.488992 2.934363 16 C 3.604803 2.338439 3.608223 2.806027 3.149405 17 C 4.707905 1.342792 3.996193 4.132291 4.369071 18 C 5.620887 2.404251 3.561935 5.048828 5.322248 19 C 5.823682 3.587667 2.340769 4.871096 5.121915 20 C 5.120904 4.061213 1.350483 3.804453 4.060456 21 C 2.868652 4.867782 3.241454 2.399624 3.204976 22 C 1.742446 5.007851 4.655966 2.913078 3.869326 23 C 1.714434 5.994450 7.045703 4.523151 5.440982 24 C 2.542732 6.111891 6.619969 4.952347 5.915956 25 C 3.989325 7.100883 7.655695 6.409036 7.374319 26 C 4.705666 8.064332 9.002686 7.374484 8.331319 27 C 6.080910 9.115233 10.036130 8.708930 9.670813 28 C 6.766728 9.315065 9.904756 9.180268 10.145351 29 C 6.299616 8.505574 8.704441 8.434031 9.385372 30 C 4.983008 7.370083 7.497467 7.048900 7.999377 31 C 8.197663 10.559839 11.156617 10.608429 11.573045 32 H 7.361579 6.749556 5.444211 4.592652 3.649544 33 H 7.420126 7.277054 2.763038 4.940167 4.602356 34 H 3.020354 2.591756 4.487405 2.427916 2.779499 35 H 6.252649 2.667391 4.491046 6.024617 6.344376 36 H 3.734305 5.612577 3.021912 3.326653 4.056544 37 H 2.446133 6.592927 8.083351 5.293962 6.157518 38 H 4.432941 8.168828 9.356847 7.229673 8.159552 39 H 6.777875 9.927547 11.056965 9.500631 10.452827 40 H 7.123310 8.913525 8.831018 9.050154 9.980681 41 H 4.919708 6.873993 6.560264 6.602131 7.520918 42 H 5.273509 6.506829 2.257977 3.352411 3.524453 43 H 4.701531 6.969025 3.831066 2.598250 2.702385 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179789 6.620292 6.150428 0.000000 10 N 15.675317 14.237306 13.681903 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408454 12 C 1.322811 2.200085 1.340435 7.192817 14.600903 13 C 3.609779 2.432693 1.452947 4.913507 12.373327 14 C 4.480026 2.870685 2.438154 3.779273 11.382432 15 C 4.920198 3.733285 3.284908 3.583773 10.937163 16 C 5.540570 4.214374 4.201184 3.987092 11.053284 17 C 6.129935 5.168352 5.137740 4.764560 11.237296 18 C 6.401269 5.841189 5.510307 5.019173 11.067957 19 C 5.660056 5.353061 4.748573 4.984182 11.299073 20 C 4.759441 4.262510 3.534949 4.476941 11.384994 21 C 5.776291 4.330844 3.759663 2.408744 9.954528 22 C 7.082722 5.393571 5.046729 1.301571 8.877423 23 C 9.192672 7.256218 7.183624 2.307076 7.767970 24 C 9.298494 7.566936 7.257405 1.377009 6.865711 25 C 10.624836 8.980266 8.586813 2.459437 5.389942 26 C 11.804051 10.040032 9.744984 3.737115 4.831753 27 C 13.037222 11.342111 10.982275 4.876705 3.509237 28 C 13.209740 11.690756 11.193887 5.074623 2.595205 29 C 12.175854 10.803580 10.209454 4.229436 3.510142 30 C 10.849853 9.430178 8.869385 2.845911 4.832852 31 C 14.567787 13.096802 12.564553 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560899 16.157609 33 H 2.150605 3.228113 2.128866 7.340343 14.523649 34 H 5.851999 4.199258 4.459645 4.091580 11.162783 35 H 7.436369 6.922636 6.593575 5.452693 10.782505 36 H 6.025195 4.877273 4.034291 2.572552 9.729390 37 H 10.053629 8.034615 8.076669 3.349953 7.730829 38 H 11.848673 9.954040 9.787909 4.091136 5.633082 39 H 13.947627 12.179435 11.880909 5.839058 3.491421 40 H 12.490687 11.277788 10.588512 4.862318 3.493120 41 H 10.072687 8.805426 8.150408 2.479541 5.649043 42 H 3.933691 3.307775 2.068832 4.963552 12.162963 43 H 4.155327 2.793122 2.085135 5.137902 12.490914 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056006 3.614077 1.517783 0.000000 15 C 4.654852 4.120611 2.693074 1.573479 0.000000 16 C 5.038186 5.037449 3.893088 2.590238 1.478392 17 C 5.759785 5.733830 4.989417 3.827471 2.450419 18 C 6.331679 5.873797 5.309212 4.374400 2.812932 19 C 5.818019 4.965153 4.518236 3.898673 2.437182 20 C 4.878551 3.906461 3.186190 2.687682 1.468869 21 C 5.475391 4.790904 2.598836 1.468530 1.585099 22 C 6.609711 6.175648 3.886449 2.620482 2.680349 23 C 8.506552 8.407127 6.088699 4.793843 4.887823 24 C 8.795543 8.379664 6.047586 4.835642 4.717447 25 C 10.194083 9.650828 7.331279 6.190362 5.944763 26 C 11.282930 10.868203 8.495768 7.333904 7.184831 27 C 12.573550 12.061106 9.705414 8.585061 8.351769 28 C 12.879491 12.170498 9.899587 8.852741 8.472459 29 C 11.946564 11.104267 8.927296 7.939531 7.458250 30 C 10.582905 9.801025 7.599502 6.570240 6.128370 31 C 14.275230 13.507077 11.260960 10.247772 9.827291 32 H 1.080222 3.136797 4.463227 4.872367 5.422563 33 H 3.150749 1.079561 2.876239 4.063173 4.429499 34 H 5.114290 5.456699 4.160449 2.759037 2.218837 35 H 7.388894 6.923160 6.350475 5.378568 3.808661 36 H 5.948081 4.887849 2.756672 2.177050 2.211845 37 H 9.280630 9.331245 7.031294 5.734904 5.865356 38 H 11.217267 10.980694 8.581498 7.387978 7.381970 39 H 13.426788 12.996847 10.610765 9.476780 9.301057 40 H 12.369683 11.384693 9.321352 8.419801 7.838541 41 H 9.905302 8.995761 6.904446 5.948994 5.399686 42 H 4.146003 2.666483 1.086265 2.176918 2.909634 43 H 3.904386 3.175238 1.092908 2.120222 3.563529 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777402 2.384527 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639434 3.736327 4.063112 3.647047 2.644789 22 C 3.099928 4.140120 4.651121 4.587264 3.859701 23 C 4.749011 5.598104 6.322296 6.625522 6.125569 24 C 4.816333 5.540971 5.958130 6.140080 5.726264 25 C 6.051660 6.590514 6.814221 7.020208 6.768545 26 C 7.167261 7.706657 8.040074 8.342158 8.096233 27 C 8.355339 8.782894 8.981250 9.285596 9.141800 28 C 8.586427 8.895687 8.866557 9.092070 9.055695 29 C 7.689881 7.958226 7.780302 7.903452 7.898052 30 C 6.382004 6.755402 6.677961 6.777874 6.667303 31 C 9.942687 10.175550 10.060879 10.290294 10.328269 32 H 5.565085 6.211111 6.910003 6.552807 5.720078 33 H 5.519500 6.128462 6.022439 4.935672 3.927271 34 H 1.082042 2.111934 3.397448 3.859321 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326852 36 H 3.478511 4.389708 4.380091 3.703764 2.710570 37 H 5.578370 6.372519 7.184030 7.592903 7.136257 38 H 7.267384 7.897225 8.411203 8.766384 8.440125 39 H 9.239967 9.677525 9.946967 10.301774 10.149775 40 H 8.149466 8.314376 7.949791 7.997528 8.087860 41 H 5.790807 6.124706 5.892613 5.867742 5.777395 42 H 4.306614 5.248780 5.273359 4.272657 2.967532 43 H 4.679047 5.877249 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539755 1.475920 0.000000 26 C 6.093678 4.721357 3.029046 2.508472 1.400524 27 C 7.279201 5.973948 4.410346 3.779688 2.421918 28 C 7.450845 6.309428 5.209881 4.270527 2.794738 29 C 6.491338 5.521349 4.950594 3.765263 2.421938 30 C 5.131749 4.136492 3.768433 2.486132 1.399973 31 C 8.829007 7.727454 6.621136 5.705849 4.230073 32 H 6.300763 7.323045 9.049688 9.458541 10.885545 33 H 5.007823 6.460108 8.795744 8.607177 9.783348 34 H 2.958767 3.073026 4.309334 4.679913 6.007678 35 H 4.901607 5.297824 6.721018 6.270066 6.935888 36 H 1.085128 2.129156 4.479519 3.911481 4.949063 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288568 4.840785 2.737959 2.738086 2.162528 39 H 8.220287 6.865578 5.071769 4.653483 3.404588 40 H 6.952183 6.157075 5.889963 4.632744 3.404698 41 H 4.482515 3.743050 4.034684 2.678467 2.147337 42 H 2.758342 4.153783 6.486903 6.217223 7.368758 43 H 3.079321 4.114854 6.092305 6.150192 7.438003 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916814 13.233454 13.607441 12.724200 11.350953 33 H 11.054316 12.178766 12.173420 11.038280 9.790381 34 H 6.978900 8.239948 8.644935 7.892758 6.566223 35 H 8.115233 8.935461 8.728543 7.652020 6.682309 36 H 6.252243 7.321421 7.322280 6.251622 4.964231 37 H 2.923188 4.253367 5.283248 5.303821 4.304280 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610638 9.731576 9.776943 8.708689 7.441640 43 H 8.506153 9.732169 10.013857 9.130697 7.814708 31 32 33 34 35 31 C 0.000000 32 H 15.015944 0.000000 33 H 13.462107 4.166288 0.000000 34 H 10.032608 5.508595 6.080816 0.000000 35 H 9.832920 7.932007 7.018343 4.190829 0.000000 36 H 8.640101 6.871131 4.871142 3.968228 5.152913 37 H 6.623092 9.745343 9.773906 5.012574 7.523102 38 H 4.583197 11.782324 11.260456 6.919327 8.556591 39 H 2.675307 14.049691 13.150987 9.044144 9.888501 40 H 2.676166 13.188658 11.224764 8.475730 7.744312 41 H 4.596527 10.717818 8.918631 6.129766 5.927893 42 H 11.084936 5.195145 2.573225 4.783074 6.261054 43 H 11.377316 4.811187 3.529858 4.756751 7.320703 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590227 2.280116 0.000000 39 H 8.311040 4.707124 2.454276 0.000000 40 H 6.582388 6.321484 4.956178 4.302434 0.000000 41 H 4.185674 4.775804 4.295743 4.955199 2.475998 42 H 2.492357 7.493158 8.823825 10.686758 8.987132 43 H 3.221970 6.970020 8.510226 10.583706 9.587326 41 42 43 41 H 0.000000 42 H 6.647906 0.000000 43 H 7.215557 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252949 0.0642916 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3152851509 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2811541490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000008 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2482. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2312 1582. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2482. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 1804 1312. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001724 -0.000000301 0.000000122 2 9 -0.000000142 -0.000002487 -0.000000153 3 9 -0.000001429 0.000001098 -0.000000080 4 8 0.000001508 0.000000539 0.000000149 5 1 0.000001699 0.000000680 0.000000171 6 7 0.000000445 0.000001839 0.000000197 7 7 0.000001141 0.000001461 0.000000190 8 7 0.000000575 0.000001800 0.000000182 9 7 -0.000000052 0.000000032 -0.000000049 10 7 -0.000001788 -0.000001470 -0.000000162 11 6 0.000001217 0.000001475 0.000000144 12 6 0.000000083 0.000002123 0.000000109 13 6 0.000000429 0.000001893 0.000000185 14 6 0.000000578 0.000000961 0.000000084 15 6 -0.000000176 0.000000060 0.000000036 16 6 0.000000114 -0.000000888 -0.000000097 17 6 -0.000000501 -0.000001657 -0.000000156 18 6 -0.000001476 -0.000001332 -0.000000212 19 6 -0.000001839 -0.000000561 -0.000000158 20 6 -0.000001134 0.000000348 -0.000000057 21 6 0.000000023 0.000000668 0.000000052 22 6 0.000000502 0.000000137 0.000000035 23 6 0.000001441 -0.000000724 0.000000070 24 6 0.000000491 -0.000000499 -0.000000010 25 6 0.000000051 -0.000000699 -0.000000046 26 6 0.000000568 -0.000001037 0.000000018 27 6 0.000000140 -0.000001111 -0.000000042 28 6 -0.000000923 -0.000001068 -0.000000041 29 6 -0.000001504 -0.000000847 -0.000000054 30 6 -0.000000971 -0.000000523 -0.000000079 31 6 -0.000001235 -0.000001468 -0.000000485 32 1 0.000001672 0.000001145 0.000000202 33 1 -0.000000626 0.000002503 0.000000129 34 1 0.000000890 -0.000001070 -0.000000010 35 1 -0.000001982 -0.000002012 -0.000000234 36 1 -0.000000513 0.000001132 0.000000046 37 1 0.000001988 -0.000001091 0.000000071 38 1 0.000001370 -0.000001137 0.000000016 39 1 0.000000559 -0.000001499 -0.000000088 40 1 -0.000002222 -0.000000692 -0.000000226 41 1 -0.000001387 -0.000000301 -0.000000132 42 1 -0.000000280 0.000002198 0.000000131 43 1 0.000000972 0.000002383 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002503 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000074 Search for a local minimum. Step number 69 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 69 DE= 2.68D-11 DEPred=-1.14D-11 R=-2.36D+00 Trust test=-2.36D+00 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00163 0.00225 0.00384 0.00933 0.01104 Eigenvalues --- 0.01238 0.01496 0.01529 0.01577 0.01803 Eigenvalues --- 0.01879 0.01913 0.01955 0.02045 0.02093 Eigenvalues --- 0.02098 0.02134 0.02153 0.02160 0.02193 Eigenvalues --- 0.02202 0.02213 0.02226 0.02247 0.02359 Eigenvalues --- 0.02463 0.02507 0.02541 0.02575 0.02653 Eigenvalues --- 0.02858 0.03337 0.04685 0.05223 0.05405 Eigenvalues --- 0.05657 0.05847 0.06544 0.06757 0.07249 Eigenvalues --- 0.07580 0.08296 0.09106 0.10049 0.12178 Eigenvalues --- 0.13087 0.14902 0.15811 0.15879 0.15949 Eigenvalues --- 0.15997 0.16001 0.16009 0.16028 0.16116 Eigenvalues --- 0.16685 0.17699 0.18399 0.20288 0.20813 Eigenvalues --- 0.22014 0.22263 0.22836 0.22959 0.23825 Eigenvalues --- 0.23942 0.24390 0.24452 0.24533 0.24952 Eigenvalues --- 0.25008 0.25220 0.25614 0.26001 0.28001 Eigenvalues --- 0.29053 0.29829 0.30461 0.30863 0.32275 Eigenvalues --- 0.33196 0.33532 0.34319 0.34741 0.34988 Eigenvalues --- 0.35082 0.35149 0.35251 0.35350 0.35415 Eigenvalues --- 0.35437 0.35452 0.35616 0.35666 0.35778 Eigenvalues --- 0.35987 0.36126 0.36661 0.40469 0.41001 Eigenvalues --- 0.42177 0.42547 0.44289 0.45816 0.46505 Eigenvalues --- 0.46642 0.47881 0.48487 0.48872 0.50401 Eigenvalues --- 0.50505 0.51099 0.51790 0.52426 0.53282 Eigenvalues --- 0.55280 0.56680 0.56842 0.58104 0.61068 Eigenvalues --- 0.64500 0.68069 1.28402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.23374599D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63191388D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29274 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53305 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19183 R16 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00001 -0.00001 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55418 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 -0.00000 1.86591 A3 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 0.00000 0.00000 2.12387 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87611 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00622 -0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00737 -0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 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A63 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D3 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12271 -0.00000 0.00000 -0.00000 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0.00001 2.44633 D42 -0.10411 -0.00000 0.00000 0.00001 0.00001 -0.10410 D43 0.07994 0.00000 0.00000 -0.00001 -0.00001 0.07994 D44 2.67474 0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 0.00000 0.00000 -0.00000 -0.00000 -2.39599 D46 0.19881 0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88747 -0.00000 0.00000 -0.00001 -0.00001 -2.88748 D48 0.27081 -0.00000 0.00000 -0.00000 -0.00000 0.27081 D49 -0.26607 -0.00000 0.00000 -0.00001 -0.00001 -0.26608 D50 2.89221 0.00000 0.00000 -0.00000 -0.00000 2.89221 D51 2.29321 -0.00000 0.00000 -0.00001 -0.00001 2.29320 D52 -0.83170 0.00000 0.00000 -0.00000 -0.00000 -0.83170 D53 0.04286 0.00000 0.00000 0.00002 0.00002 0.04288 D54 3.07868 -0.00000 0.00000 0.00001 0.00001 3.07869 D55 -2.52966 0.00000 0.00000 0.00002 0.00002 -2.52964 D56 0.50616 0.00000 0.00000 0.00001 0.00001 0.50617 D57 1.20080 0.00000 0.00000 0.00002 0.00002 1.20082 D58 -2.04656 0.00000 0.00000 0.00001 0.00001 -2.04655 D59 -0.22920 0.00000 0.00000 0.00001 0.00001 -0.22919 D60 -2.56898 0.00000 0.00000 0.00001 0.00001 -2.56898 D61 2.28200 0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13068 D64 -0.20537 0.00000 0.00000 0.00000 0.00000 -0.20536 D65 -0.02780 0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00001 0.00001 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00001 0.00001 -2.47649 D71 -0.25570 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00001 -0.00001 2.69895 D73 2.78066 -0.00000 0.00000 -0.00001 -0.00001 2.78065 D74 -0.25187 0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06324 0.00000 0.00000 0.00004 0.00004 -0.06320 D76 3.06196 0.00000 0.00000 0.00003 0.00003 3.06199 D77 1.27097 0.00000 0.00000 0.00003 0.00003 1.27100 D78 -1.88703 0.00000 0.00000 0.00003 0.00003 -1.88700 D79 -2.67953 0.00000 0.00000 0.00003 0.00003 -2.67949 D80 0.44566 0.00000 0.00000 0.00003 0.00003 0.44570 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D82 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D83 -3.12179 0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95342 0.00000 0.00000 0.00000 0.00000 -2.95342 D86 0.18857 0.00000 0.00000 0.00000 0.00000 0.18858 D87 0.19851 0.00000 0.00000 0.00000 0.00000 0.19851 D88 -2.94268 0.00000 0.00000 0.00000 0.00000 -2.94268 D89 -3.13236 0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02159 0.00000 0.00000 0.00000 0.00000 0.02159 D91 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D94 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00686 D96 3.13581 0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 0.00000 0.00000 0.00000 3.12465 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 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 0.000044 0.000004 NO Predicted change in Energy=-5.359784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708146 5.250721 7.303219 2 9 0 -1.091592 8.017525 3.885264 3 9 0 3.926353 9.708363 4.030382 4 8 0 3.114426 5.636630 4.849326 5 1 0 3.289009 5.419106 3.911983 6 7 0 5.231337 7.470080 0.931273 7 7 0 4.367576 6.040644 2.442194 8 7 0 4.965547 7.083309 3.066969 9 7 0 2.060534 7.508345 8.471416 10 7 0 -0.517517 9.401954 15.385841 11 6 0 4.550944 6.321929 1.164575 12 6 0 5.469515 7.922523 2.151271 13 6 0 4.957406 7.164330 4.517632 14 6 0 3.556742 6.923817 5.050509 15 6 0 2.444238 8.031710 4.946903 16 6 0 1.085432 7.559563 4.605772 17 6 0 0.142501 8.435638 4.209740 18 6 0 0.383111 9.855049 4.363998 19 6 0 1.672079 10.260693 4.334328 20 6 0 2.684715 9.396684 4.460491 21 6 0 3.107322 7.546310 6.302350 22 6 0 2.326292 6.878711 7.363706 23 6 0 1.051752 5.472431 8.871427 24 6 0 1.337766 6.723941 9.342319 25 6 0 0.940417 7.282698 10.649317 26 6 0 0.404843 6.470863 11.657062 27 6 0 0.026019 7.010876 12.875451 28 6 0 0.185187 8.382430 13.105081 29 6 0 0.725734 9.203175 12.109271 30 6 0 1.098963 8.652064 10.893501 31 6 0 -0.203412 8.946385 14.366483 32 1 0 4.180981 5.675250 0.382390 33 1 0 5.988454 8.832173 2.413358 34 1 0 0.853043 6.506351 4.692694 35 1 0 -0.451517 10.488813 4.658591 36 1 0 3.749377 8.320798 6.709088 37 1 0 0.490919 4.681418 9.347190 38 1 0 0.289991 5.404099 11.500395 39 1 0 -0.386412 6.375168 13.650505 40 1 0 0.849617 10.264964 12.289383 41 1 0 1.518026 9.281389 10.117661 42 1 0 5.348621 8.135668 4.806468 43 1 0 5.602514 6.381408 4.924225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213075 0.000000 3 F 5.958396 5.297146 0.000000 4 O 2.854495 4.928353 4.231891 0.000000 5 H 3.745392 5.093345 4.337966 0.977961 0.000000 6 N 7.611842 7.000371 4.039477 4.816014 4.106552 7 N 5.596973 5.982727 4.021092 2.743701 1.926109 8 N 5.649324 6.183146 2.983119 2.948954 2.508865 9 N 2.566267 5.588198 5.295671 4.211121 5.163573 10 N 9.354950 11.597822 12.197881 11.763793 12.728005 11 C 6.849229 6.489638 4.480056 4.013802 3.155285 12 C 6.915851 6.787038 3.016892 4.248676 3.757900 13 C 4.688186 6.141515 2.787937 2.416705 2.489210 14 C 3.360247 4.915384 2.988473 1.375851 1.905800 15 C 3.718596 3.691798 2.418231 2.488992 2.934347 16 C 3.604822 2.338439 3.608219 2.806029 3.149388 17 C 4.707925 1.342792 3.996189 4.132294 4.369054 18 C 5.620905 2.404252 3.561935 5.048830 5.322232 19 C 5.823696 3.587665 2.340769 4.871093 5.121894 20 C 5.120918 4.061214 1.350482 3.804451 4.060438 21 C 2.868651 4.867775 3.241470 2.399626 3.204974 22 C 1.742446 5.007833 4.655983 2.913079 3.869323 23 C 1.714434 5.994435 7.045720 4.523149 5.440978 24 C 2.542732 6.111840 6.619987 4.952348 5.915952 25 C 3.989325 7.100806 7.655714 6.409036 7.374315 26 C 4.705667 8.064263 9.002704 7.374487 8.331317 27 C 6.080910 9.115145 10.036149 8.708932 9.670811 28 C 6.766728 9.314953 9.904775 9.180270 10.145346 29 C 6.299616 8.505453 8.704460 8.434032 9.385365 30 C 4.983008 7.369977 7.497486 7.048899 7.999369 31 C 8.197663 10.559716 11.156637 10.608430 11.573040 32 H 7.361590 6.749549 5.444142 4.592662 3.649555 33 H 7.420147 7.277171 2.763103 4.940190 4.602381 34 H 3.020372 2.591756 4.487401 2.427920 2.779485 35 H 6.252664 2.667395 4.491046 6.024617 6.344359 36 H 3.734300 5.612570 3.021940 3.326655 4.056544 37 H 2.446133 6.592920 8.083367 5.293959 6.157513 38 H 4.432942 8.168782 9.356865 7.229677 8.159554 39 H 6.777876 9.927465 11.056984 9.500635 10.452827 40 H 7.123310 8.913388 8.831036 9.050154 9.980671 41 H 4.919707 6.873880 6.560282 6.602129 7.520907 42 H 5.273495 6.506836 2.257992 3.352410 3.524459 43 H 4.701508 6.969030 3.831071 2.598247 2.702400 6 7 8 9 10 6 N 0.000000 7 N 2.252166 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179805 6.620279 6.150431 0.000000 10 N 15.675331 14.237293 13.681912 7.618489 0.000000 11 C 1.354849 1.321006 2.090621 7.810227 15.408447 12 C 1.322811 2.200084 1.340435 7.192838 14.600928 13 C 3.609778 2.432696 1.452947 4.913513 12.373346 14 C 4.480042 2.870670 2.438155 3.779274 11.382436 15 C 4.920227 3.733247 3.284907 3.583759 10.937138 16 C 5.540621 4.214338 4.201193 3.987060 11.053223 17 C 6.130000 5.168314 5.137751 4.764515 11.237198 18 C 6.401326 5.841145 5.510313 5.019128 11.067857 19 C 5.660091 5.353007 4.748568 4.984156 11.299013 20 C 4.759461 4.262457 3.534940 4.476935 11.384972 21 C 5.776307 4.330828 3.759663 2.408744 9.954530 22 C 7.082740 5.393559 5.046729 1.301571 8.877424 23 C 9.192692 7.256210 7.183624 2.307075 7.767969 24 C 9.298511 7.566925 7.257407 1.377009 6.865711 25 C 10.624852 8.980255 8.586817 2.459437 5.389942 26 C 11.804069 10.040026 9.744989 3.737115 4.831753 27 C 13.037239 11.342104 10.982282 4.876706 3.509237 28 C 13.209755 11.690744 11.193893 5.074624 2.595205 29 C 12.175866 10.803563 10.209460 4.229436 3.510142 30 C 10.849866 9.430160 8.869389 2.845911 4.832852 31 C 14.567802 13.096790 12.564561 6.476514 1.159869 32 H 2.150799 2.100268 3.131316 8.560892 16.157591 33 H 2.150605 3.228112 2.128866 7.340377 14.523692 34 H 5.852053 4.199234 4.459658 4.091548 11.162721 35 H 7.436430 6.922592 6.593580 5.452635 10.782370 36 H 6.025203 4.877258 4.034288 2.572561 9.729406 37 H 10.053650 8.034609 8.076667 3.349953 7.730828 38 H 11.848693 9.954039 9.787914 4.091136 5.633081 39 H 13.947646 12.179431 11.880916 5.839059 3.491420 40 H 12.490698 11.277767 10.588519 4.862319 3.493120 41 H 10.072698 8.805404 8.150412 2.479541 5.649043 42 H 3.933688 3.307773 2.068831 4.963556 12.162985 43 H 4.155315 2.793147 2.085136 5.137915 12.490953 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481069 2.537081 0.000000 14 C 4.056006 3.614097 1.517783 0.000000 15 C 4.654843 4.120653 2.693072 1.573476 0.000000 16 C 5.038189 5.037509 3.893091 2.590238 1.478393 17 C 5.759788 5.733904 4.989422 3.827471 2.450420 18 C 6.331672 5.873868 5.309214 4.374398 2.812932 19 C 5.817994 4.965209 4.518234 3.898668 2.437179 20 C 4.878523 3.906502 3.186188 2.687680 1.468870 21 C 5.475389 4.790924 2.598834 1.468531 1.585097 22 C 6.609713 6.175668 3.886448 2.620482 2.680346 23 C 8.506560 8.407144 6.088693 4.793841 4.887824 24 C 8.795545 8.379685 6.047589 4.835642 4.717438 25 C 10.194082 9.650849 7.331287 6.190364 5.944747 26 C 11.282935 10.868224 8.495775 7.333906 7.184819 27 C 12.573552 12.061127 9.705425 8.585063 8.351752 28 C 12.879487 12.170521 9.899602 8.852744 8.472437 29 C 11.946555 11.104292 8.927313 7.939534 7.458224 30 C 10.582896 9.801048 7.599516 6.570242 6.128347 31 C 14.275224 13.507102 11.260978 10.247776 9.827267 32 H 1.080222 3.136797 4.463230 4.872363 5.422541 33 H 3.150749 1.079561 2.876236 4.063202 4.429566 34 H 5.114304 5.456756 4.160454 2.759039 2.218838 35 H 7.388889 6.923231 6.350473 5.378563 3.808658 36 H 5.948076 4.887861 2.756670 2.177051 2.211845 37 H 9.280639 9.331261 7.031286 5.734901 5.865359 38 H 11.217277 10.980713 8.581501 7.387980 7.381964 39 H 13.426793 12.996868 10.610774 9.476783 9.301044 40 H 12.369668 11.384718 9.321372 8.419804 7.838511 41 H 9.905288 8.995785 6.904462 5.948995 5.399658 42 H 4.146000 2.666480 1.086266 2.176918 2.909634 43 H 3.904395 3.175216 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777398 2.384524 1.351616 0.000000 20 C 2.440046 2.729347 2.348785 1.337109 0.000000 21 C 2.639430 3.736320 4.063104 3.647041 2.644793 22 C 3.099918 4.140105 4.651106 4.587257 3.859704 23 C 4.749007 5.598095 6.322290 6.625521 6.125577 24 C 4.816306 5.540932 5.958094 6.140061 5.726261 25 C 6.051621 6.590454 6.814163 7.020175 6.768536 26 C 7.167228 7.706606 8.040023 8.342130 8.096227 27 C 8.355298 8.782828 8.981185 9.285559 9.141789 28 C 8.586373 8.895603 8.866472 9.092020 9.055677 29 C 7.689820 7.958132 7.780205 7.903395 7.898031 30 C 6.381949 6.755318 6.677876 6.777823 6.667285 31 C 9.942629 10.175458 10.060785 10.290238 10.328249 32 H 5.565071 6.211093 6.909974 6.552763 5.720034 33 H 5.519587 6.128572 6.022553 4.935777 3.927355 34 H 1.082042 2.111934 3.397448 3.859317 3.429718 35 H 3.308400 2.183999 1.088598 2.160288 3.326852 36 H 3.478508 4.389702 4.380083 3.703761 2.710576 37 H 5.578369 6.372516 7.184030 7.592907 7.136267 38 H 7.267364 7.897192 8.411171 8.766367 8.440124 39 H 9.239930 9.677466 9.946907 10.301740 10.149766 40 H 8.149398 8.314269 7.949679 7.997459 8.087834 41 H 5.790746 6.124613 5.892517 5.867683 5.777372 42 H 4.306617 5.248786 5.273362 4.272659 2.967534 43 H 4.679048 5.877252 6.294618 5.553841 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093679 4.721357 3.029046 2.508472 1.400524 27 C 7.279201 5.973948 4.410346 3.779688 2.421918 28 C 7.450847 6.309428 5.209881 4.270527 2.794738 29 C 6.491340 5.521350 4.950593 3.765263 2.421938 30 C 5.131750 4.136492 3.768432 2.486132 1.399973 31 C 8.829009 7.727455 6.621135 5.705849 4.230073 32 H 6.300757 7.323043 9.049694 9.458538 10.885538 33 H 5.007856 6.460139 8.795769 8.607208 9.783382 34 H 2.958764 3.073015 4.309326 4.679884 6.007637 35 H 4.901593 5.297802 6.721005 6.270016 6.935809 36 H 1.085128 2.129158 4.479519 3.911486 4.949072 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288568 4.840785 2.737960 2.738085 2.162528 39 H 8.220288 6.865578 5.071769 4.653483 3.404588 40 H 6.952185 6.157075 5.889962 4.632744 3.404698 41 H 4.482517 3.743050 4.034684 2.678467 2.147336 42 H 2.758338 4.153779 6.486895 6.217224 7.368765 43 H 3.079320 4.114853 6.092297 6.150200 7.438021 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386045 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916814 13.233449 13.607427 12.724178 11.350934 33 H 11.054346 12.178799 12.173459 11.038324 9.790423 34 H 6.978866 8.239905 8.644881 7.892698 6.566168 35 H 8.115163 8.935372 8.728427 7.651890 6.682195 36 H 6.252249 7.321430 7.322294 6.251639 4.964247 37 H 2.923188 4.253367 5.283248 5.303820 4.304280 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146872 1.083943 2.157154 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610642 9.731585 9.776959 8.708708 7.441655 43 H 8.506168 9.732191 10.013887 9.130731 7.814737 31 32 33 34 35 31 C 0.000000 32 H 15.015927 0.000000 33 H 13.462148 4.166288 0.000000 34 H 10.032550 5.508595 6.080893 0.000000 35 H 9.832792 7.931981 7.018458 4.190829 0.000000 36 H 8.640116 6.871121 4.871166 3.968225 5.152896 37 H 6.623091 9.745353 9.773929 5.012569 7.523097 38 H 4.583197 11.782333 11.260480 6.919305 8.556544 39 H 2.675307 14.049692 13.151018 9.044106 9.888420 40 H 2.676166 13.188629 11.224812 8.475663 7.744162 41 H 4.596527 10.717792 8.918677 6.129707 5.927766 42 H 11.084954 5.195142 2.573224 4.783078 6.261051 43 H 11.377351 4.811203 3.529823 4.756752 7.320699 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590229 2.280116 0.000000 39 H 8.311047 4.707124 2.454276 0.000000 40 H 6.582408 6.321483 4.956177 4.302433 0.000000 41 H 4.185694 4.775804 4.295743 4.955199 2.475998 42 H 2.492351 7.493148 8.823824 10.686766 8.987155 43 H 3.221969 6.970007 8.510233 10.583726 9.587367 41 42 43 41 H 0.000000 42 H 6.647925 0.000000 43 H 7.215588 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252965 0.0642918 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3162526178 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2821215921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000045 -0.000027 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2479. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1266 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2479. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2153 1831. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001608 -0.000000367 0.000000155 2 9 -0.000000087 -0.000002439 -0.000000189 3 9 -0.000001206 0.000001111 -0.000000051 4 8 0.000001441 0.000000645 -0.000000049 5 1 0.000001727 0.000000690 0.000000368 6 7 0.000000526 0.000002034 0.000000136 7 7 0.000001422 0.000001138 0.000000177 8 7 0.000000896 0.000001836 0.000000241 9 7 0.000000082 0.000000129 0.000000091 10 7 -0.000001732 -0.000001404 -0.000000031 11 6 0.000001119 0.000001469 0.000000313 12 6 -0.000000412 0.000002355 -0.000000195 13 6 0.000000464 0.000001974 0.000000003 14 6 0.000000623 0.000000766 0.000000299 15 6 -0.000000371 0.000000153 -0.000000357 16 6 0.000000172 -0.000000828 0.000000016 17 6 -0.000000614 -0.000001767 -0.000000110 18 6 -0.000001661 -0.000001293 -0.000000190 19 6 -0.000001693 -0.000000208 -0.000000181 20 6 -0.000001298 -0.000000217 0.000000190 21 6 0.000000261 0.000000779 -0.000000049 22 6 0.000000411 0.000000143 0.000000012 23 6 0.000001262 -0.000000813 -0.000000033 24 6 0.000000596 -0.000000505 0.000000034 25 6 -0.000000030 -0.000000765 -0.000000092 26 6 0.000000521 -0.000001208 0.000000011 27 6 0.000000005 -0.000001415 0.000000019 28 6 -0.000000854 -0.000001004 -0.000000061 29 6 -0.000001318 -0.000000597 -0.000000239 30 6 -0.000000966 -0.000000380 -0.000000051 31 6 -0.000001328 -0.000001546 -0.000000515 32 1 0.000001752 0.000001114 0.000000304 33 1 -0.000000660 0.000002460 0.000000209 34 1 0.000000965 -0.000001010 -0.000000019 35 1 -0.000001992 -0.000002078 -0.000000339 36 1 -0.000000555 0.000001040 0.000000049 37 1 0.000002003 -0.000001011 0.000000052 38 1 0.000001340 -0.000001020 0.000000044 39 1 0.000000559 -0.000001492 -0.000000132 40 1 -0.000002153 -0.000000727 -0.000000218 41 1 -0.000001378 -0.000000327 -0.000000051 42 1 -0.000000278 0.000002134 0.000000153 43 1 0.000000834 0.000002448 0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002460 RMS 0.000001011 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 70 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 70 DE= 5.00D-11 DEPred=-5.36D-11 R=-9.33D-01 Trust test=-9.33D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00162 0.00179 0.00294 0.00963 0.01112 Eigenvalues --- 0.01250 0.01491 0.01523 0.01581 0.01803 Eigenvalues --- 0.01879 0.01910 0.01962 0.02046 0.02093 Eigenvalues --- 0.02098 0.02146 0.02154 0.02161 0.02193 Eigenvalues --- 0.02203 0.02212 0.02225 0.02252 0.02371 Eigenvalues --- 0.02455 0.02503 0.02535 0.02579 0.02648 Eigenvalues --- 0.02820 0.03329 0.04892 0.05260 0.05388 Eigenvalues --- 0.05699 0.05902 0.06562 0.06946 0.07274 Eigenvalues --- 0.07668 0.08302 0.09136 0.10112 0.12194 Eigenvalues --- 0.13007 0.15051 0.15826 0.15897 0.15959 Eigenvalues --- 0.15999 0.16002 0.16010 0.16028 0.16119 Eigenvalues --- 0.16757 0.17760 0.18421 0.20209 0.20795 Eigenvalues --- 0.22013 0.22464 0.22836 0.22962 0.23819 Eigenvalues --- 0.23942 0.24407 0.24471 0.24607 0.24950 Eigenvalues --- 0.25006 0.25247 0.25583 0.26004 0.28015 Eigenvalues --- 0.28956 0.29979 0.30440 0.30880 0.32294 Eigenvalues --- 0.33048 0.33406 0.34374 0.34765 0.34993 Eigenvalues --- 0.35112 0.35156 0.35253 0.35349 0.35414 Eigenvalues --- 0.35437 0.35449 0.35608 0.35645 0.35777 Eigenvalues --- 0.35987 0.36117 0.36553 0.40439 0.41133 Eigenvalues --- 0.42195 0.42544 0.44210 0.45819 0.46621 Eigenvalues --- 0.46671 0.47872 0.48376 0.48961 0.50431 Eigenvalues --- 0.50700 0.51128 0.51822 0.52475 0.53292 Eigenvalues --- 0.55260 0.56650 0.56832 0.58124 0.61098 Eigenvalues --- 0.64524 0.67856 1.28455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.69563684D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48316 0.51684 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53305 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 -0.00000 0.00000 0.00000 2.60217 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 -0.00000 0.00000 -0.00000 2.73613 R29 2.55418 0.00000 0.00000 -0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 -0.00000 0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 -0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 -0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 -0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 -0.00000 0.00000 2.64509 R42 2.04836 -0.00000 -0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 -0.00000 0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86591 -0.00000 0.00000 -0.00000 0.00000 1.86592 A3 1.79411 -0.00000 -0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 -0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 -0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 -0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27740 A8 1.94966 -0.00000 -0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12387 -0.00000 -0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 -0.00000 0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 -0.00000 0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 0.00000 -0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 -0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.13236 D90 0.02159 -0.00000 -0.00000 0.00000 -0.00000 0.02159 D91 0.00883 0.00000 -0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 -0.00000 0.00000 0.00000 -3.12041 D93 3.13434 0.00000 0.00000 -0.00000 0.00000 3.13434 D94 -0.00618 0.00000 0.00000 -0.00000 0.00000 -0.00618 D95 -0.00686 0.00000 0.00000 -0.00000 0.00000 -0.00686 D96 3.13581 -0.00000 -0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 0.00000 -3.14014 D99 3.12465 -0.00000 -0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 -0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00179 0.00000 -0.00000 0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 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 0.000023 0.000004 NO Predicted change in Energy=-4.994634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708112 5.250736 7.303206 2 9 0 -1.091588 8.017514 3.885225 3 9 0 3.926350 9.708372 4.030393 4 8 0 3.114428 5.636635 4.849330 5 1 0 3.289029 5.419102 3.911993 6 7 0 5.231327 7.470078 0.931280 7 7 0 4.367614 6.040623 2.442211 8 7 0 4.965555 7.083310 3.066979 9 7 0 2.060528 7.508349 8.471416 10 7 0 -0.517476 9.401939 15.385863 11 6 0 4.550970 6.321907 1.164591 12 6 0 5.469493 7.922535 2.151275 13 6 0 4.957406 7.164339 4.517642 14 6 0 3.556740 6.923822 5.050512 15 6 0 2.444232 8.031712 4.946894 16 6 0 1.085431 7.559560 4.605754 17 6 0 0.142501 8.435632 4.209712 18 6 0 0.383103 9.855043 4.363970 19 6 0 1.672071 10.260694 4.334314 20 6 0 2.684708 9.396687 4.460486 21 6 0 3.107310 7.546317 6.302348 22 6 0 2.326276 6.878719 7.363702 23 6 0 1.051723 5.472443 8.871416 24 6 0 1.337753 6.723948 9.342316 25 6 0 0.940414 7.282700 10.649319 26 6 0 0.404832 6.470864 11.657059 27 6 0 0.026018 7.010873 12.875454 28 6 0 0.185206 8.382423 13.105094 29 6 0 0.725761 9.203168 12.109288 30 6 0 1.098979 8.652062 10.893513 31 6 0 -0.203381 8.946373 14.366501 32 1 0 4.181025 5.675212 0.382410 33 1 0 5.988406 8.832202 2.413357 34 1 0 0.853046 6.506347 4.692673 35 1 0 -0.451531 10.488804 4.658552 36 1 0 3.749360 8.320809 6.709088 37 1 0 0.490882 4.681435 9.347176 38 1 0 0.289964 5.404103 11.500384 39 1 0 -0.386419 6.375164 13.650504 40 1 0 0.849660 10.264954 12.289409 41 1 0 1.518049 9.281387 10.117677 42 1 0 5.348615 8.135680 4.806474 43 1 0 5.602515 6.381422 4.924242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213059 0.000000 3 F 5.958389 5.297148 0.000000 4 O 2.854496 4.928352 4.231893 0.000000 5 H 3.745393 5.093356 4.337976 0.977960 0.000000 6 N 7.611831 7.000338 4.039484 4.816004 4.106541 7 N 5.596976 5.982748 4.021121 2.743702 1.926108 8 N 5.649326 6.183142 2.983131 2.948952 2.508859 9 N 2.566268 5.588222 5.295666 4.211119 5.163575 10 N 9.354950 11.597884 12.197877 11.763791 12.728008 11 C 6.849222 6.489637 4.480080 4.013796 3.155277 12 C 6.915843 6.787001 3.016884 4.248667 3.757889 13 C 4.688193 6.141514 2.787937 2.416706 2.489206 14 C 3.360249 4.915385 2.988473 1.375851 1.905801 15 C 3.718590 3.691797 2.418230 2.488991 2.934355 16 C 3.604809 2.338439 3.608220 2.806029 3.149398 17 C 4.707909 1.342792 3.996190 4.132294 4.369066 18 C 5.620890 2.404251 3.561935 5.048830 5.322243 19 C 5.823685 3.587666 2.340770 4.871095 5.121907 20 C 5.120909 4.061213 1.350482 3.804452 4.060447 21 C 2.868652 4.867777 3.241464 2.399625 3.204975 22 C 1.742446 5.007839 4.655977 2.913078 3.869324 23 C 1.714434 5.994436 7.045713 4.523150 5.440980 24 C 2.542732 6.111861 6.619981 4.952347 5.915953 25 C 3.989325 7.100841 7.655708 6.409036 7.374317 26 C 4.705666 8.064292 9.002699 7.374485 8.331317 27 C 6.080910 9.115184 10.036144 8.708930 9.670812 28 C 6.766728 9.315006 9.904771 9.180268 10.145348 29 C 6.299616 8.505513 8.704456 8.434031 9.385369 30 C 4.983008 7.370029 7.497482 7.048900 7.999373 31 C 8.197663 10.559774 11.156632 10.608429 11.573042 32 H 7.361582 6.749559 5.444173 4.592656 3.649548 33 H 7.420138 7.277117 2.763071 4.940179 4.602369 34 H 3.020361 2.591756 4.487401 2.427919 2.779492 35 H 6.252649 2.667392 4.491046 6.024617 6.344370 36 H 3.734303 5.612572 3.021930 3.326654 4.056544 37 H 2.446133 6.592916 8.083360 5.293960 6.157515 38 H 4.432942 8.168798 9.356859 7.229674 8.159552 39 H 6.777875 9.927499 11.056979 9.500632 10.452826 40 H 7.123310 8.913458 8.831033 9.050154 9.980676 41 H 4.919708 6.873939 6.560278 6.602130 7.520913 42 H 5.273503 6.506834 2.257986 3.352411 3.524456 43 H 4.701521 6.969030 3.831069 2.598249 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179797 6.620285 6.150429 0.000000 10 N 15.675325 14.237299 13.681907 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810227 15.408450 12 C 1.322811 2.200085 1.340435 7.192828 14.600917 13 C 3.609779 2.432695 1.452947 4.913510 12.373335 14 C 4.480034 2.870677 2.438155 3.779273 11.382433 15 C 4.920212 3.733265 3.284908 3.583768 10.937153 16 C 5.540597 4.214357 4.201191 3.987077 11.053255 17 C 6.129973 5.168337 5.137750 4.764536 11.237245 18 C 6.401304 5.841171 5.510314 5.019147 11.067903 19 C 5.660078 5.353037 4.748573 4.984167 11.299041 20 C 4.759453 4.262484 3.534946 4.476939 11.384985 21 C 5.776300 4.330836 3.759663 2.408744 9.954529 22 C 7.082731 5.393564 5.046729 1.301571 8.877423 23 C 9.192682 7.256213 7.183625 2.307076 7.767969 24 C 9.298503 7.566930 7.257406 1.377009 6.865711 25 C 10.624845 8.980260 8.586815 2.459437 5.389942 26 C 11.804060 10.040029 9.744987 3.737115 4.831753 27 C 13.037231 11.342107 10.982279 4.876706 3.509237 28 C 13.209748 11.690749 11.193890 5.074624 2.595205 29 C 12.175861 10.803571 10.209457 4.229436 3.510141 30 C 10.849861 9.430169 8.869387 2.845911 4.832852 31 C 14.567795 13.096795 12.564557 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560894 16.157599 33 H 2.150605 3.228112 2.128866 7.340361 14.523672 34 H 5.852025 4.199246 4.459652 4.091566 11.162755 35 H 7.436406 6.922618 6.593582 5.452659 10.782432 36 H 6.025200 4.877265 4.034289 2.572556 9.729397 37 H 10.053639 8.034611 8.076669 3.349953 7.730828 38 H 11.848683 9.954038 9.787912 4.091136 5.633081 39 H 13.947636 12.179432 11.880913 5.839059 3.491420 40 H 12.490694 11.277778 10.588516 4.862319 3.493120 41 H 10.072694 8.805416 8.150410 2.479541 5.649043 42 H 3.933690 3.307774 2.068831 4.963553 12.162973 43 H 4.155322 2.793135 2.085135 5.137906 12.490930 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614087 1.517783 0.000000 15 C 4.654847 4.120632 2.693072 1.573477 0.000000 16 C 5.038188 5.037481 3.893090 2.590239 1.478392 17 C 5.759791 5.733871 4.989421 3.827472 2.450419 18 C 6.331681 5.873837 5.309214 4.374399 2.812932 19 C 5.818010 4.965185 4.518236 3.898670 2.437180 20 C 4.878538 3.906483 3.186189 2.687681 1.468869 21 C 5.475389 4.790914 2.598835 1.468531 1.585098 22 C 6.609711 6.175659 3.886448 2.620482 2.680348 23 C 8.506555 8.407136 6.088696 4.793842 4.887823 24 C 8.795543 8.379675 6.047587 4.835642 4.717444 25 C 10.194082 9.650839 7.331282 6.190363 5.944757 26 C 11.282932 10.868214 8.495771 7.333905 7.184826 27 C 12.573551 12.061118 9.705419 8.585062 8.351762 28 C 12.879489 12.170511 9.899593 8.852742 8.472450 29 C 11.946560 11.104280 8.927303 7.939533 7.458240 30 C 10.582901 9.801037 7.599507 6.570241 6.128362 31 C 14.275227 13.507090 11.260968 10.247774 9.827281 32 H 1.080222 3.136796 4.463228 4.872364 5.422551 33 H 3.150749 1.079561 2.876237 4.063188 4.429533 34 H 5.114296 5.456727 4.160452 2.759038 2.218837 35 H 7.388898 6.923200 6.350475 5.378565 3.808659 36 H 5.948078 4.887856 2.756671 2.177050 2.211845 37 H 9.280634 9.331253 7.031291 5.734903 5.865357 38 H 11.217271 10.980704 8.581500 7.387979 7.381967 39 H 13.426789 12.996858 10.610770 9.476782 9.301051 40 H 12.369676 11.384707 9.321360 8.419802 7.838530 41 H 9.905296 8.995774 6.904453 5.948995 5.399676 42 H 4.146002 2.666482 1.086265 2.176918 2.909634 43 H 3.904391 3.175228 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337109 0.000000 21 C 2.639432 3.736322 4.063106 3.647042 2.644791 22 C 3.099922 4.140109 4.651109 4.587258 3.859702 23 C 4.749007 5.598094 6.322286 6.625517 6.125572 24 C 4.816319 5.540948 5.958107 6.140067 5.726262 25 C 6.051641 6.590482 6.814188 7.020189 6.768541 26 C 7.167244 7.706627 8.040043 8.342140 8.096230 27 C 8.355319 8.782857 8.981212 9.285575 9.141795 28 C 8.586401 8.895643 8.866511 9.092043 9.055687 29 C 7.689853 7.958179 7.780252 7.903423 7.898044 30 C 6.381979 6.755360 6.677917 6.777848 6.667296 31 C 9.942659 10.175502 10.060829 10.290264 10.328260 32 H 5.565078 6.211106 6.909994 6.552789 5.720056 33 H 5.519546 6.128521 6.022501 4.935729 3.927315 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478509 4.389703 4.380084 3.703759 2.710573 37 H 5.578367 6.372511 7.184023 7.592900 7.136260 38 H 7.267372 7.897203 8.411180 8.766371 8.440124 39 H 9.239948 9.677491 9.946931 10.301753 10.149771 40 H 8.149436 8.314324 7.949735 7.997494 8.087850 41 H 5.790781 6.124662 5.892565 5.867713 5.777386 42 H 4.306616 5.248783 5.273360 4.272657 2.967533 43 H 4.679048 5.877252 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093679 4.721357 3.029046 2.508472 1.400524 27 C 7.279201 5.973948 4.410346 3.779688 2.421918 28 C 7.450846 6.309428 5.209881 4.270527 2.794738 29 C 6.491339 5.521350 4.950593 3.765263 2.421938 30 C 5.131750 4.136492 3.768432 2.486132 1.399973 31 C 8.829008 7.727454 6.621135 5.705848 4.230073 32 H 6.300759 7.323043 9.049689 9.458538 10.885540 33 H 5.007841 6.460124 8.795757 8.607194 9.783366 34 H 2.958766 3.073022 4.309330 4.679900 6.007660 35 H 4.901596 5.297808 6.721003 6.270034 6.935842 36 H 1.085128 2.129157 4.479519 3.911483 4.949067 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288569 4.840785 2.737959 2.738086 2.162528 39 H 8.220288 6.865578 5.071769 4.653483 3.404588 40 H 6.952184 6.157075 5.889963 4.632744 3.404698 41 H 4.482516 3.743050 4.034684 2.678468 2.147337 42 H 2.758340 4.153781 6.486899 6.217223 7.368761 43 H 3.079319 4.114853 6.092301 6.150195 7.438010 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916812 13.233450 13.607433 12.724189 11.350944 33 H 11.054332 12.178784 12.173441 11.038303 9.790403 34 H 6.978884 8.239928 8.644911 7.892732 6.566200 35 H 8.115190 8.935409 8.728479 7.651951 6.682249 36 H 6.252247 7.321426 7.322286 6.251630 4.964238 37 H 2.923188 4.253366 5.283247 5.303820 4.304280 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610640 9.731580 9.776950 8.708697 7.441646 43 H 8.506159 9.732178 10.013869 9.130710 7.814719 31 32 33 34 35 31 C 0.000000 32 H 15.015935 0.000000 33 H 13.462129 4.166288 0.000000 34 H 10.032582 5.508593 6.080856 0.000000 35 H 9.832851 7.932001 7.018406 4.190829 0.000000 36 H 8.640108 6.871125 4.871156 3.968227 5.152900 37 H 6.623090 9.745346 9.773919 5.012570 7.523090 38 H 4.583197 11.782326 11.260470 6.919316 8.556558 39 H 2.675307 14.049690 13.151004 9.044126 9.888452 40 H 2.676166 13.188644 11.224789 8.475702 7.744236 41 H 4.596527 10.717806 8.918655 6.129742 5.927828 42 H 11.084944 5.195143 2.573225 4.783076 6.261052 43 H 11.377331 4.811196 3.529841 4.756752 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590229 2.280115 0.000000 39 H 8.311044 4.707123 2.454276 0.000000 40 H 6.582396 6.321483 4.956178 4.302434 0.000000 41 H 4.185683 4.775804 4.295743 4.955199 2.475998 42 H 2.492354 7.493154 8.823825 10.686762 8.987142 43 H 3.221968 6.970014 8.510229 10.583715 9.587342 41 42 43 41 H 0.000000 42 H 6.647914 0.000000 43 H 7.215569 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252957 0.0642917 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3158308379 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2816998228 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000023 0.000013 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2501. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2031 757. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2501. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1804 1312. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001707 -0.000000356 0.000000120 2 9 -0.000000056 -0.000002468 -0.000000139 3 9 -0.000001349 0.000001092 -0.000000053 4 8 0.000001497 0.000000540 0.000000154 5 1 0.000001698 0.000000694 0.000000164 6 7 0.000000515 0.000001890 0.000000302 7 7 0.000001093 0.000001402 0.000000181 8 7 0.000000689 0.000001912 0.000000102 9 7 -0.000000106 0.000000001 -0.000000014 10 7 -0.000001722 -0.000001552 -0.000000368 11 6 0.000001158 0.000001455 0.000000150 12 6 0.000000043 0.000002101 0.000000064 13 6 0.000000375 0.000001877 0.000000175 14 6 0.000000604 0.000000896 0.000000086 15 6 -0.000000052 0.000000144 0.000000092 16 6 0.000000043 -0.000000914 -0.000000095 17 6 -0.000000664 -0.000001616 -0.000000217 18 6 -0.000001294 -0.000001257 -0.000000181 19 6 -0.000001799 -0.000000793 -0.000000136 20 6 -0.000001393 0.000000528 -0.000000149 21 6 0.000000068 0.000000654 0.000000051 22 6 0.000000483 0.000000161 0.000000055 23 6 0.000001465 -0.000000675 0.000000076 24 6 0.000000487 -0.000000465 0.000000010 25 6 0.000000047 -0.000000680 -0.000000059 26 6 0.000000608 -0.000001013 -0.000000087 27 6 0.000000104 -0.000001463 -0.000000118 28 6 -0.000000845 -0.000001214 -0.000000309 29 6 -0.000001354 -0.000000644 -0.000000348 30 6 -0.000000959 -0.000000646 -0.000000154 31 6 -0.000001485 -0.000001118 0.000000325 32 1 0.000001663 0.000001137 0.000000195 33 1 -0.000000620 0.000002452 0.000000135 34 1 0.000000886 -0.000001132 -0.000000004 35 1 -0.000002002 -0.000002010 -0.000000241 36 1 -0.000000515 0.000001129 0.000000041 37 1 0.000002000 -0.000001082 0.000000065 38 1 0.000001369 -0.000001113 0.000000038 39 1 0.000000535 -0.000001498 -0.000000027 40 1 -0.000002226 -0.000000632 -0.000000176 41 1 -0.000001396 -0.000000307 -0.000000096 42 1 -0.000000282 0.000002212 0.000000140 43 1 0.000000984 0.000002369 0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002468 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000089 Search for a local minimum. Step number 71 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 71 DE= -6.64D-11 DEPred=-4.99D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00139 0.00195 0.00442 0.00932 0.01104 Eigenvalues --- 0.01229 0.01496 0.01549 0.01581 0.01804 Eigenvalues --- 0.01880 0.01916 0.01963 0.02050 0.02098 Eigenvalues --- 0.02098 0.02138 0.02153 0.02160 0.02193 Eigenvalues --- 0.02203 0.02213 0.02225 0.02248 0.02362 Eigenvalues --- 0.02468 0.02515 0.02549 0.02585 0.02670 Eigenvalues --- 0.02909 0.03338 0.04692 0.05250 0.05388 Eigenvalues --- 0.05689 0.05856 0.06533 0.06779 0.07271 Eigenvalues --- 0.07575 0.08295 0.09123 0.09984 0.12173 Eigenvalues --- 0.13166 0.15013 0.15817 0.15879 0.15956 Eigenvalues --- 0.15996 0.16002 0.16011 0.16029 0.16118 Eigenvalues --- 0.16665 0.17714 0.18460 0.20242 0.20817 Eigenvalues --- 0.22014 0.22226 0.22852 0.22963 0.23829 Eigenvalues --- 0.23951 0.24404 0.24482 0.24552 0.24949 Eigenvalues --- 0.25013 0.25245 0.25747 0.26005 0.28017 Eigenvalues --- 0.29007 0.29973 0.30487 0.30855 0.32318 Eigenvalues --- 0.33173 0.33455 0.34338 0.34741 0.34984 Eigenvalues --- 0.35088 0.35154 0.35251 0.35353 0.35415 Eigenvalues --- 0.35432 0.35444 0.35618 0.35670 0.35780 Eigenvalues --- 0.35988 0.36128 0.36606 0.40379 0.40945 Eigenvalues --- 0.42162 0.42546 0.44325 0.45828 0.46631 Eigenvalues --- 0.46687 0.47903 0.48549 0.48957 0.50478 Eigenvalues --- 0.50555 0.51133 0.51822 0.52447 0.53279 Eigenvalues --- 0.55283 0.56642 0.56843 0.58098 0.61119 Eigenvalues --- 0.64516 0.68023 1.28360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.55368472D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50349 0.49651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 -0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 -0.00000 0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 -0.00000 0.00000 -0.00000 2.45961 R14 2.60217 0.00000 -0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 -0.00000 0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 0.00000 2.04007 R18 2.86819 0.00000 -0.00000 0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 -0.00000 0.00000 2.06530 R21 2.97344 0.00000 -0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 -0.00000 0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 0.00000 -0.00000 2.99540 R26 2.54480 0.00000 -0.00000 0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 0.00000 1.79353 A5 1.91005 0.00000 0.00000 -0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 0.00000 2.09547 A7 2.27740 -0.00000 -0.00000 0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 -0.00000 0.00000 -0.00000 2.00061 A10 2.15871 0.00000 -0.00000 0.00000 0.00000 2.15871 A11 2.12386 0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 -0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 -0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 -0.00000 0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 -0.00000 0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 -0.00000 0.00000 -0.00000 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2.11846 A59 2.08780 0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 -0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 -0.00000 -0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 -0.00000 -0.00000 0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 -0.00000 0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 -0.00000 0.00000 2.09253 A69 2.09395 0.00000 0.00000 -0.00000 0.00000 2.09395 A70 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 -0.00000 -0.00000 0.00000 -0.00000 2.09494 A72 2.09949 0.00000 -0.00000 0.00000 0.00000 2.09949 A73 2.10763 0.00000 -0.00000 0.00000 0.00000 2.10763 A74 2.07958 0.00000 -0.00000 0.00000 -0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 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0.00000 0.00000 0.00000 -2.52964 D56 0.50617 0.00000 0.00000 0.00000 0.00000 0.50617 D57 1.20082 0.00000 0.00000 0.00000 0.00001 1.20082 D58 -2.04655 0.00000 0.00000 0.00000 0.00000 -2.04655 D59 -0.22919 0.00000 0.00000 0.00000 0.00000 -0.22919 D60 -2.56898 0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 0.00000 0.00000 -0.00000 0.00000 2.28200 D62 -0.05778 0.00000 0.00000 -0.00000 0.00000 -0.05778 D63 3.13068 0.00000 0.00000 0.00000 0.00000 3.13068 D64 -0.20536 0.00000 0.00000 0.00000 0.00000 -0.20536 D65 -0.02780 0.00000 -0.00000 0.00000 -0.00000 -0.02780 D66 2.91935 -0.00000 -0.00000 0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 0.00000 0.00000 -0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 -0.00000 0.00000 -2.47649 D71 -0.25570 -0.00000 -0.00000 0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 -0.00000 0.00000 -0.00000 2.69896 D73 2.78065 -0.00000 -0.00000 -0.00000 -0.00000 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-3.12041 0.00000 -0.00000 0.00000 0.00000 -3.12041 D93 3.13434 -0.00000 -0.00000 0.00000 -0.00000 3.13434 D94 -0.00618 -0.00000 -0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00686 -0.00000 -0.00000 -0.00000 -0.00000 -0.00686 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00479 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 0.00000 -0.00000 0.00000 3.12465 D100 -0.01070 -0.00000 -0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 -0.00000 0.00000 0.00000 0.00152 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=-2.622363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708126 5.250730 7.303211 2 9 0 -1.091592 8.017517 3.885244 3 9 0 3.926348 9.708367 4.030383 4 8 0 3.114428 5.636633 4.849329 5 1 0 3.289021 5.419104 3.911989 6 7 0 5.231335 7.470078 0.931277 7 7 0 4.367596 6.040635 2.442204 8 7 0 4.965553 7.083310 3.066975 9 7 0 2.060530 7.508348 8.471415 10 7 0 -0.517493 9.401946 15.385854 11 6 0 4.550959 6.321918 1.164584 12 6 0 5.469506 7.922529 2.151274 13 6 0 4.957406 7.164336 4.517638 14 6 0 3.556741 6.923820 5.050510 15 6 0 2.444234 8.031710 4.946896 16 6 0 1.085431 7.559560 4.605761 17 6 0 0.142499 8.435633 4.209725 18 6 0 0.383105 9.855044 4.363983 19 6 0 1.672072 10.260692 4.334320 20 6 0 2.684709 9.396684 4.460486 21 6 0 3.107314 7.546315 6.302348 22 6 0 2.326282 6.878717 7.363703 23 6 0 1.051735 5.472439 8.871420 24 6 0 1.337759 6.723946 9.342317 25 6 0 0.940416 7.282700 10.649318 26 6 0 0.404835 6.470864 11.657060 27 6 0 0.026017 7.010874 12.875452 28 6 0 0.185199 8.382426 13.105088 29 6 0 0.725752 9.203171 12.109282 30 6 0 1.098974 8.652063 10.893509 31 6 0 -0.203393 8.946378 14.366494 32 1 0 4.181005 5.675230 0.382402 33 1 0 5.988434 8.832187 2.413358 34 1 0 0.853045 6.506347 4.692681 35 1 0 -0.451527 10.488806 4.658571 36 1 0 3.749366 8.320806 6.709087 37 1 0 0.490897 4.681429 9.347182 38 1 0 0.289973 5.404102 11.500387 39 1 0 -0.386419 6.375166 13.650503 40 1 0 0.849646 10.264958 12.289400 41 1 0 1.518043 9.281388 10.117672 42 1 0 5.348617 8.135676 4.806472 43 1 0 5.602515 6.381418 4.924236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213063 0.000000 3 F 5.958392 5.297146 0.000000 4 O 2.854496 4.928354 4.231892 0.000000 5 H 3.745392 5.093352 4.337970 0.977960 0.000000 6 N 7.611836 7.000358 4.039478 4.816009 4.106547 7 N 5.596974 5.982739 4.021103 2.743701 1.926108 8 N 5.649326 6.183147 2.983123 2.948953 2.508863 9 N 2.566268 5.588210 5.295671 4.211120 5.163574 10 N 9.354950 11.597856 12.197883 11.763792 12.728007 11 C 6.849225 6.489639 4.480064 4.013798 3.155280 12 C 6.915848 6.787023 3.016887 4.248672 3.757895 13 C 4.688190 6.141516 2.787936 2.416706 2.489208 14 C 3.360248 4.915385 2.988473 1.375851 1.905800 15 C 3.718592 3.691798 2.418230 2.488991 2.934350 16 C 3.604813 2.338439 3.608219 2.806030 3.149394 17 C 4.707913 1.342792 3.996189 4.132294 4.369062 18 C 5.620894 2.404252 3.561935 5.048830 5.322238 19 C 5.823688 3.587665 2.340770 4.871094 5.121901 20 C 5.120912 4.061213 1.350482 3.804451 4.060442 21 C 2.868652 4.867776 3.241468 2.399626 3.204974 22 C 1.742446 5.007835 4.655981 2.913078 3.869324 23 C 1.714434 5.994433 7.045717 4.523150 5.440979 24 C 2.542732 6.111850 6.619985 4.952347 5.915952 25 C 3.989325 7.100824 7.655714 6.409036 7.374316 26 C 4.705666 8.064276 9.002704 7.374486 8.331317 27 C 6.080910 9.115164 10.036149 8.708931 9.670811 28 C 6.766728 9.314982 9.904776 9.180269 10.145347 29 C 6.299616 8.505487 8.704461 8.434031 9.385367 30 C 4.983008 7.370007 7.497487 7.048900 7.999371 31 C 8.197663 10.559748 11.156638 10.608430 11.573041 32 H 7.361584 6.749554 5.444153 4.592658 3.649551 33 H 7.420144 7.277149 2.763088 4.940185 4.602375 34 H 3.020365 2.591757 4.487400 2.427920 2.779489 35 H 6.252652 2.667393 4.491046 6.024617 6.344365 36 H 3.734302 5.612570 3.021937 3.326655 4.056544 37 H 2.446133 6.592915 8.083364 5.293960 6.157514 38 H 4.432941 8.168786 9.356863 7.229675 8.159553 39 H 6.777875 9.927481 11.056984 9.500633 10.452826 40 H 7.123310 8.913430 8.831039 9.050154 9.980674 41 H 4.919707 6.873916 6.560284 6.602130 7.520911 42 H 5.273500 6.506836 2.257990 3.352411 3.524458 43 H 4.701515 6.969031 3.831070 2.598248 2.702396 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179801 6.620281 6.150430 0.000000 10 N 15.675329 14.237295 13.681909 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810226 15.408448 12 C 1.322811 2.200085 1.340435 7.192834 14.600923 13 C 3.609778 2.432695 1.452947 4.913511 12.373340 14 C 4.480038 2.870673 2.438155 3.779274 11.382435 15 C 4.920219 3.733254 3.284907 3.583765 10.937148 16 C 5.540610 4.214347 4.201193 3.987070 11.053242 17 C 6.129989 5.168326 5.137753 4.764526 11.237224 18 C 6.401318 5.841158 5.510315 5.019137 11.067882 19 C 5.660086 5.353021 4.748572 4.984161 11.299029 20 C 4.759457 4.262469 3.534943 4.476938 11.384981 21 C 5.776304 4.330831 3.759663 2.408744 9.954530 22 C 7.082736 5.393560 5.046730 1.301571 8.877423 23 C 9.192687 7.256211 7.183625 2.307076 7.767969 24 C 9.298507 7.566927 7.257406 1.377009 6.865711 25 C 10.624849 8.980256 8.586816 2.459437 5.389942 26 C 11.804065 10.040026 9.744988 3.737115 4.831753 27 C 13.037236 11.342104 10.982280 4.876706 3.509237 28 C 13.209752 11.690746 11.193892 5.074624 2.595205 29 C 12.175864 10.803567 10.209458 4.229436 3.510142 30 C 10.849864 9.430164 8.869388 2.845911 4.832852 31 C 14.567799 13.096792 12.564559 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560892 16.157594 33 H 2.150605 3.228112 2.128866 7.340370 14.523683 34 H 5.852039 4.199239 4.459656 4.091559 11.162742 35 H 7.436421 6.922605 6.593583 5.452646 10.782403 36 H 6.025202 4.877261 4.034289 2.572558 9.729401 37 H 10.053644 8.034609 8.076669 3.349953 7.730828 38 H 11.848688 9.954038 9.787913 4.091136 5.633082 39 H 13.947641 12.179431 11.880915 5.839059 3.491421 40 H 12.490696 11.277772 10.588517 4.862319 3.493120 41 H 10.072697 8.805409 8.150411 2.479541 5.649043 42 H 3.933689 3.307773 2.068831 4.963554 12.162977 43 H 4.155319 2.793141 2.085136 5.137909 12.490938 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614092 1.517783 0.000000 15 C 4.654843 4.120643 2.693072 1.573476 0.000000 16 C 5.038188 5.037497 3.893091 2.590239 1.478393 17 C 5.759791 5.733891 4.989423 3.827472 2.450420 18 C 6.331677 5.873856 5.309214 4.374398 2.812932 19 C 5.818002 4.965199 4.518235 3.898669 2.437180 20 C 4.878529 3.906493 3.186189 2.687680 1.468870 21 C 5.475388 4.790920 2.598834 1.468531 1.585098 22 C 6.609711 6.175664 3.886448 2.620482 2.680348 23 C 8.506557 8.407141 6.088695 4.793842 4.887823 24 C 8.795544 8.379680 6.047588 4.835642 4.717442 25 C 10.194081 9.650845 7.331284 6.190363 5.944754 26 C 11.282932 10.868220 8.495772 7.333906 7.184823 27 C 12.573551 12.061123 9.705421 8.585063 8.351759 28 C 12.879487 12.170516 9.899596 8.852743 8.472446 29 C 11.946557 11.104286 8.927306 7.939534 7.458235 30 C 10.582898 9.801043 7.599510 6.570241 6.128357 31 C 14.275225 13.507096 11.260971 10.247775 9.827276 32 H 1.080222 3.136796 4.463229 4.872362 5.422543 33 H 3.150749 1.079561 2.876237 4.063196 4.429552 34 H 5.114298 5.456742 4.160453 2.759039 2.218837 35 H 7.388894 6.923218 6.350474 5.378564 3.808659 36 H 5.948076 4.887859 2.756670 2.177051 2.211846 37 H 9.280636 9.331258 7.031289 5.734902 5.865358 38 H 11.217273 10.980709 8.581500 7.387979 7.381966 39 H 13.426790 12.996864 10.610772 9.476782 9.301049 40 H 12.369672 11.384713 9.321364 8.419803 7.838524 41 H 9.905292 8.995780 6.904455 5.948995 5.399671 42 H 4.146001 2.666482 1.086265 2.176918 2.909634 43 H 3.904394 3.175222 1.092908 2.120221 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639431 3.736320 4.063104 3.647040 2.644791 22 C 3.099920 4.140106 4.651106 4.587256 3.859702 23 C 4.749006 5.598092 6.322285 6.625517 6.125574 24 C 4.816314 5.540940 5.958100 6.140063 5.726262 25 C 6.051633 6.590469 6.814175 7.020182 6.768540 26 C 7.167237 7.706616 8.040032 8.342135 8.096229 27 C 8.355310 8.782843 8.981198 9.285567 9.141793 28 C 8.586390 8.895625 8.866493 9.092033 9.055685 29 C 7.689841 7.958159 7.780232 7.903411 7.898040 30 C 6.381968 6.755342 6.677899 6.777838 6.667293 31 C 9.942647 10.175483 10.060809 10.290253 10.328257 32 H 5.565073 6.211099 6.909984 6.552775 5.720043 33 H 5.519569 6.128551 6.022532 4.935757 3.927338 34 H 1.082042 2.111934 3.397449 3.859318 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478509 4.389701 4.380081 3.703758 2.710575 37 H 5.578367 6.372511 7.184023 7.592901 7.136263 38 H 7.267367 7.897195 8.411173 8.766367 8.440124 39 H 9.239940 9.677477 9.946918 10.301746 10.149769 40 H 8.149422 8.314302 7.949712 7.997481 8.087846 41 H 5.790769 6.124643 5.892546 5.867701 5.777383 42 H 4.306617 5.248785 5.273361 4.272658 2.967533 43 H 4.679048 5.877253 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093679 4.721357 3.029046 2.508472 1.400524 27 C 7.279202 5.973948 4.410346 3.779688 2.421918 28 C 7.450846 6.309428 5.209881 4.270527 2.794738 29 C 6.491339 5.521350 4.950593 3.765263 2.421938 30 C 5.131750 4.136492 3.768432 2.486132 1.399973 31 C 8.829009 7.727455 6.621135 5.705849 4.230073 32 H 6.300756 7.323042 9.049690 9.458537 10.885538 33 H 5.007850 6.460133 8.795764 8.607202 9.783375 34 H 2.958765 3.073019 4.309328 4.679894 6.007652 35 H 4.901593 5.297802 6.721000 6.270023 6.935825 36 H 1.085128 2.129157 4.479519 3.911484 4.949069 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288569 4.840785 2.737959 2.738086 2.162528 39 H 8.220288 6.865578 5.071768 4.653483 3.404588 40 H 6.952184 6.157075 5.889963 4.632744 3.404698 41 H 4.482516 3.743050 4.034684 2.678467 2.147337 42 H 2.758339 4.153780 6.486897 6.217222 7.368762 43 H 3.079319 4.114852 6.092299 6.150196 7.438013 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916811 13.233448 13.607429 12.724183 11.350938 33 H 11.054340 12.178793 12.173451 11.038314 9.790414 34 H 6.978877 8.239919 8.644900 7.892720 6.566189 35 H 8.115175 8.935390 8.728454 7.651924 6.682225 36 H 6.252248 7.321428 7.322289 6.251633 4.964241 37 H 2.923187 4.253366 5.283247 5.303820 4.304280 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610641 9.731582 9.776953 8.708700 7.441648 43 H 8.506162 9.732183 10.013875 9.130717 7.814725 31 32 33 34 35 31 C 0.000000 32 H 15.015930 0.000000 33 H 13.462140 4.166288 0.000000 34 H 10.032570 5.508591 6.080877 0.000000 35 H 9.832823 7.931991 7.018437 4.190829 0.000000 36 H 8.640111 6.871122 4.871162 3.968227 5.152896 37 H 6.623090 9.745348 9.773925 5.012570 7.523089 38 H 4.583197 11.782327 11.260476 6.919311 8.556547 39 H 2.675307 14.049689 13.151012 9.044117 9.888434 40 H 2.676166 13.188637 11.224801 8.475689 7.744205 41 H 4.596527 10.717799 8.918667 6.129730 5.927803 42 H 11.084948 5.195143 2.573225 4.783078 6.261052 43 H 11.377338 4.811200 3.529831 4.756752 7.320699 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590229 2.280115 0.000000 39 H 8.311046 4.707123 2.454276 0.000000 40 H 6.582400 6.321483 4.956178 4.302434 0.000000 41 H 4.185686 4.775804 4.295743 4.955199 2.475998 42 H 2.492352 7.493151 8.823825 10.686763 8.987146 43 H 3.221968 6.970011 8.510230 10.583719 9.587350 41 42 43 41 H 0.000000 42 H 6.647917 0.000000 43 H 7.215574 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252961 0.0642917 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3160321034 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2819010825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000011 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2860 1719. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1185 222. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001639 -0.000000287 0.000000084 2 9 -0.000000223 -0.000002517 -0.000000217 3 9 -0.000001404 0.000001148 0.000000017 4 8 0.000001515 0.000000595 0.000000170 5 1 0.000001720 0.000000655 0.000000156 6 7 0.000000321 0.000001934 0.000000108 7 7 0.000001480 0.000001336 0.000000143 8 7 0.000000577 0.000001800 0.000000239 9 7 0.000000028 -0.000000034 -0.000000002 10 7 -0.000001714 -0.000001509 -0.000000198 11 6 0.000001207 0.000001373 0.000000230 12 6 -0.000000097 0.000002181 0.000000176 13 6 0.000000369 0.000001895 0.000000121 14 6 0.000000585 0.000000965 0.000000075 15 6 -0.000000379 0.000000067 -0.000000031 16 6 0.000000151 -0.000000852 -0.000000038 17 6 -0.000000300 -0.000001626 -0.000000099 18 6 -0.000001597 -0.000001472 -0.000000209 19 6 -0.000001829 -0.000000319 -0.000000195 20 6 -0.000001054 0.000000086 -0.000000018 21 6 0.000000082 0.000000639 0.000000028 22 6 0.000000498 0.000000157 0.000000046 23 6 0.000001414 -0.000000715 0.000000028 24 6 0.000000497 -0.000000443 -0.000000003 25 6 0.000000022 -0.000000700 -0.000000030 26 6 0.000000546 -0.000001016 -0.000000043 27 6 0.000000117 -0.000001176 -0.000000063 28 6 -0.000000866 -0.000001114 -0.000000143 29 6 -0.000001430 -0.000000804 -0.000000093 30 6 -0.000000966 -0.000000572 -0.000000086 31 6 -0.000001341 -0.000001358 -0.000000271 32 1 0.000001732 0.000001115 0.000000190 33 1 -0.000000675 0.000002574 0.000000140 34 1 0.000000905 -0.000001002 -0.000000020 35 1 -0.000001965 -0.000001991 -0.000000292 36 1 -0.000000522 0.000001129 0.000000041 37 1 0.000001964 -0.000001089 0.000000068 38 1 0.000001330 -0.000001123 0.000000009 39 1 0.000000530 -0.000001496 -0.000000073 40 1 -0.000002178 -0.000000694 -0.000000194 41 1 -0.000001367 -0.000000303 -0.000000123 42 1 -0.000000301 0.000002182 0.000000135 43 1 0.000000978 0.000002380 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002574 RMS 0.000001004 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 0.000000056 Search for a local minimum. Step number 72 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 72 DE= 3.64D-12 DEPred=-2.62D-11 R=-1.39D-01 Trust test=-1.39D-01 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00147 0.00191 0.00285 0.00953 0.01110 Eigenvalues --- 0.01247 0.01494 0.01513 0.01582 0.01803 Eigenvalues --- 0.01880 0.01911 0.01963 0.02047 0.02092 Eigenvalues --- 0.02098 0.02148 0.02155 0.02162 0.02194 Eigenvalues --- 0.02203 0.02212 0.02224 0.02252 0.02369 Eigenvalues --- 0.02458 0.02501 0.02539 0.02588 0.02659 Eigenvalues --- 0.02813 0.03324 0.04910 0.05260 0.05377 Eigenvalues --- 0.05723 0.05915 0.06558 0.06979 0.07290 Eigenvalues --- 0.07667 0.08305 0.09129 0.10070 0.12185 Eigenvalues --- 0.12957 0.15043 0.15826 0.15902 0.15962 Eigenvalues --- 0.15998 0.16001 0.16010 0.16029 0.16117 Eigenvalues --- 0.16763 0.17764 0.18438 0.20193 0.20803 Eigenvalues --- 0.22015 0.22488 0.22841 0.22962 0.23822 Eigenvalues --- 0.23936 0.24405 0.24487 0.24590 0.24952 Eigenvalues --- 0.25006 0.25254 0.25609 0.26007 0.27965 Eigenvalues --- 0.28836 0.30050 0.30413 0.30874 0.32261 Eigenvalues --- 0.33055 0.33357 0.34378 0.34758 0.34994 Eigenvalues --- 0.35109 0.35155 0.35254 0.35347 0.35415 Eigenvalues --- 0.35436 0.35447 0.35597 0.35649 0.35779 Eigenvalues --- 0.35988 0.36115 0.36586 0.40479 0.41100 Eigenvalues --- 0.42186 0.42543 0.44012 0.45824 0.46615 Eigenvalues --- 0.46659 0.47859 0.48275 0.48934 0.50447 Eigenvalues --- 0.50704 0.51082 0.51820 0.52463 0.53277 Eigenvalues --- 0.55077 0.56664 0.56825 0.58123 0.61144 Eigenvalues --- 0.64532 0.67964 1.28439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-7.74209966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57661 0.42339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 -0.00000 0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 -0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 0.00000 2.45961 R14 2.60217 -0.00000 -0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 -0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 0.00000 -0.00000 2.05274 R20 2.06530 0.00000 -0.00000 0.00000 0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 0.00000 0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 -0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 -0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 0.00000 -0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 -0.00000 -0.00000 0.00000 0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 -0.00000 -0.00000 0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 -0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 -0.00000 0.00000 -0.00000 2.64390 R44 2.71239 -0.00000 -0.00000 0.00000 0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 -0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 0.00000 1.55404 A2 1.86591 0.00000 0.00000 -0.00000 0.00000 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0.00000 3.14144 A77 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.13315 0.00000 0.00000 -0.00000 0.00000 3.13315 D3 -0.00817 -0.00000 -0.00000 -0.00000 -0.00000 -0.00817 D4 3.12271 0.00000 0.00000 0.00000 0.00000 3.12271 D5 -0.85000 0.00000 0.00000 -0.00000 0.00000 -0.85000 D6 1.68290 -0.00000 0.00000 -0.00000 0.00000 1.68290 D7 2.90549 0.00000 0.00000 -0.00000 0.00000 2.90549 D8 -0.00802 0.00000 -0.00000 0.00000 0.00000 -0.00802 D9 3.13431 0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00710 -0.00000 0.00000 -0.00000 0.00000 0.00710 D11 -3.13171 -0.00000 -0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 D13 3.11876 0.00000 -0.00000 0.00000 -0.00000 3.11876 D14 0.00553 -0.00000 -0.00000 0.00000 -0.00000 0.00553 D15 -3.13679 -0.00000 -0.00000 0.00000 -0.00000 -3.13679 D16 -0.00427 0.00000 -0.00000 0.00000 -0.00000 -0.00427 D17 3.13467 -0.00000 -0.00000 0.00000 0.00000 3.13467 D18 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-3.13236 D90 0.02159 -0.00000 -0.00000 -0.00000 -0.00000 0.02159 D91 0.00883 -0.00000 -0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13434 D94 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D95 -0.00686 0.00000 0.00000 0.00000 0.00000 -0.00686 D96 3.13581 -0.00000 0.00000 -0.00000 0.00000 3.13581 D97 -0.00479 -0.00000 0.00000 0.00000 0.00000 -0.00479 D98 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D99 3.12465 -0.00000 -0.00000 0.00000 0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 -0.00000 -0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 -0.00000 0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.962281D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708116 5.250734 7.303208 2 9 0 -1.091592 8.017511 3.885229 3 9 0 3.926345 9.708369 4.030383 4 8 0 3.114428 5.636634 4.849330 5 1 0 3.289024 5.419104 3.911992 6 7 0 5.231340 7.470076 0.931281 7 7 0 4.367604 6.040632 2.442209 8 7 0 4.965555 7.083311 3.066979 9 7 0 2.060526 7.508350 8.471415 10 7 0 -0.517477 9.401940 15.385863 11 6 0 4.550967 6.321915 1.164589 12 6 0 5.469507 7.922530 2.151277 13 6 0 4.957405 7.164340 4.517642 14 6 0 3.556738 6.923823 5.050511 15 6 0 2.444230 8.031711 4.946893 16 6 0 1.085429 7.559558 4.605754 17 6 0 0.142497 8.435629 4.209714 18 6 0 0.383100 9.855041 4.363971 19 6 0 1.672067 10.260691 4.334312 20 6 0 2.684705 9.396685 4.460482 21 6 0 3.107308 7.546318 6.302347 22 6 0 2.326276 6.878720 7.363702 23 6 0 1.051727 5.472442 8.871418 24 6 0 1.337754 6.723948 9.342316 25 6 0 0.940415 7.282700 10.649319 26 6 0 0.404829 6.470865 11.657059 27 6 0 0.026015 7.010874 12.875453 28 6 0 0.185206 8.382424 13.105093 29 6 0 0.725764 9.203168 12.109289 30 6 0 1.098982 8.652062 10.893514 31 6 0 -0.203382 8.946374 14.366501 32 1 0 4.181017 5.675224 0.382407 33 1 0 5.988431 8.832190 2.413361 34 1 0 0.853045 6.506345 4.692674 35 1 0 -0.451534 10.488802 4.658556 36 1 0 3.749357 8.320811 6.709086 37 1 0 0.490889 4.681432 9.347179 38 1 0 0.289960 5.404104 11.500383 39 1 0 -0.386424 6.375166 13.650502 40 1 0 0.849664 10.264954 12.289410 41 1 0 1.518054 9.281386 10.117679 42 1 0 5.348614 8.135681 4.806475 43 1 0 5.602514 6.381424 4.924243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213060 0.000000 3 F 5.958391 5.297146 0.000000 4 O 2.854496 4.928354 4.231892 0.000000 5 H 3.745392 5.093352 4.337971 0.977960 0.000000 6 N 7.611835 7.000354 4.039480 4.816009 4.106546 7 N 5.596974 5.982739 4.021106 2.743701 1.926108 8 N 5.649326 6.183146 2.983125 2.948953 2.508862 9 N 2.566268 5.588220 5.295671 4.211119 5.163574 10 N 9.354950 11.597881 12.197884 11.763791 12.728007 11 C 6.849224 6.489638 4.480067 4.013798 3.155280 12 C 6.915847 6.787019 3.016887 4.248672 3.757894 13 C 4.688192 6.141515 2.787937 2.416706 2.489208 14 C 3.360249 4.915385 2.988472 1.375851 1.905801 15 C 3.718590 3.691797 2.418230 2.488991 2.934351 16 C 3.604811 2.338439 3.608219 2.806029 3.149394 17 C 4.707910 1.342792 3.996189 4.132294 4.369061 18 C 5.620891 2.404252 3.561935 5.048830 5.322238 19 C 5.823685 3.587665 2.340770 4.871094 5.121901 20 C 5.120910 4.061213 1.350482 3.804451 4.060443 21 C 2.868652 4.867776 3.241467 2.399625 3.204974 22 C 1.742446 5.007838 4.655980 2.913078 3.869323 23 C 1.714434 5.994437 7.045717 4.523150 5.440979 24 C 2.542732 6.111859 6.619985 4.952347 5.915952 25 C 3.989325 7.100839 7.655714 6.409035 7.374316 26 C 4.705666 8.064287 9.002704 7.374485 8.331317 27 C 6.080910 9.115179 10.036150 8.708930 9.670811 28 C 6.766728 9.315003 9.904778 9.180268 10.145347 29 C 6.299616 8.505512 8.704463 8.434031 9.385368 30 C 4.983008 7.370029 7.497488 7.048899 7.999372 31 C 8.197663 10.559771 11.156640 10.608429 11.573041 32 H 7.361583 6.749554 5.444157 4.592658 3.649550 33 H 7.420143 7.277144 2.763087 4.940184 4.602375 34 H 3.020363 2.591756 4.487400 2.427919 2.779488 35 H 6.252649 2.667393 4.491046 6.024617 6.344365 36 H 3.734302 5.612571 3.021935 3.326654 4.056543 37 H 2.446133 6.592917 8.083364 5.293960 6.157514 38 H 4.432941 8.168791 9.356863 7.229674 8.159552 39 H 6.777875 9.927493 11.056985 9.500632 10.452825 40 H 7.123310 8.913458 8.831041 9.050154 9.980675 41 H 4.919708 6.873941 6.560286 6.602130 7.520912 42 H 5.273501 6.506835 2.257989 3.352411 3.524458 43 H 4.701517 6.969030 3.831070 2.598248 2.702396 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179801 6.620281 6.150429 0.000000 10 N 15.675329 14.237295 13.681908 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810226 15.408450 12 C 1.322811 2.200085 1.340435 7.192833 14.600922 13 C 3.609778 2.432695 1.452947 4.913509 12.373335 14 C 4.480038 2.870673 2.438155 3.779274 11.382434 15 C 4.920219 3.733256 3.284908 3.583768 10.937154 16 C 5.540608 4.214348 4.201193 3.987076 11.053254 17 C 6.129987 5.168327 5.137752 4.764533 11.237243 18 C 6.401316 5.841160 5.510315 5.019145 11.067901 19 C 5.660086 5.353024 4.748573 4.984166 11.299042 20 C 4.759457 4.262471 3.534944 4.476940 11.384988 21 C 5.776303 4.330831 3.759663 2.408744 9.954530 22 C 7.082735 5.393561 5.046730 1.301571 8.877423 23 C 9.192686 7.256211 7.183625 2.307076 7.767970 24 C 9.298507 7.566927 7.257406 1.377009 6.865711 25 C 10.624849 8.980257 8.586815 2.459437 5.389942 26 C 11.804064 10.040026 9.744987 3.737115 4.831753 27 C 13.037236 11.342104 10.982279 4.876706 3.509237 28 C 13.209752 11.690746 11.193890 5.074624 2.595205 29 C 12.175865 10.803567 10.209456 4.229436 3.510142 30 C 10.849865 9.430165 8.869387 2.845911 4.832852 31 C 14.567800 13.096792 12.564557 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560893 16.157597 33 H 2.150605 3.228112 2.128866 7.340369 14.523680 34 H 5.852036 4.199239 4.459655 4.091566 11.162755 35 H 7.436420 6.922607 6.593583 5.452654 10.782427 36 H 6.025202 4.877262 4.034289 2.572557 9.729398 37 H 10.053644 8.034609 8.076668 3.349953 7.730829 38 H 11.848688 9.954037 9.787913 4.091137 5.633082 39 H 13.947641 12.179430 11.880914 5.839059 3.491421 40 H 12.490698 11.277773 10.588515 4.862318 3.493120 41 H 10.072698 8.805410 8.150409 2.479540 5.649043 42 H 3.933690 3.307773 2.068831 4.963552 12.162972 43 H 4.155319 2.793140 2.085136 5.137906 12.490929 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614092 1.517783 0.000000 15 C 4.654844 4.120642 2.693072 1.573476 0.000000 16 C 5.038188 5.037494 3.893091 2.590239 1.478393 17 C 5.759790 5.733888 4.989422 3.827472 2.450420 18 C 6.331678 5.873853 5.309214 4.374398 2.812932 19 C 5.818004 4.965198 4.518235 3.898669 2.437180 20 C 4.878531 3.906493 3.186189 2.687680 1.468870 21 C 5.475388 4.790919 2.598834 1.468531 1.585098 22 C 6.609711 6.175663 3.886448 2.620482 2.680348 23 C 8.506556 8.407140 6.088695 4.793842 4.887823 24 C 8.795544 8.379680 6.047586 4.835642 4.717444 25 C 10.194082 9.650844 7.331281 6.190363 5.944757 26 C 11.282932 10.868219 8.495771 7.333906 7.184826 27 C 12.573551 12.061122 9.705419 8.585062 8.351762 28 C 12.879488 12.170515 9.899593 8.852742 8.472451 29 C 11.946559 11.104285 8.927302 7.939533 7.458241 30 C 10.582900 9.801042 7.599506 6.570241 6.128363 31 C 14.275227 13.507095 11.260967 10.247774 9.827282 32 H 1.080222 3.136796 4.463229 4.872362 5.422545 33 H 3.150749 1.079561 2.876237 4.063195 4.429550 34 H 5.114297 5.456740 4.160453 2.759039 2.218837 35 H 7.388895 6.923216 6.350474 5.378564 3.808659 36 H 5.948076 4.887859 2.756670 2.177050 2.211846 37 H 9.280636 9.331257 7.031289 5.734902 5.865358 38 H 11.217272 10.980709 8.581500 7.387979 7.381967 39 H 13.426790 12.996863 10.610770 9.476782 9.301051 40 H 12.369675 11.384711 9.321359 8.419802 7.838531 41 H 9.905294 8.995779 6.904450 5.948994 5.399677 42 H 4.146001 2.666482 1.086265 2.176918 2.909634 43 H 3.904393 3.175223 1.092908 2.120221 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639432 3.736321 4.063104 3.647040 2.644791 22 C 3.099922 4.140108 4.651108 4.587257 3.859703 23 C 4.749008 5.598094 6.322287 6.625517 6.125574 24 C 4.816319 5.540947 5.958106 6.140067 5.726265 25 C 6.051641 6.590480 6.814186 7.020190 6.768544 26 C 7.167242 7.706624 8.040040 8.342140 8.096232 27 C 8.355317 8.782854 8.981209 9.285574 9.141797 28 C 8.586401 8.895641 8.866509 9.092044 9.055690 29 C 7.689854 7.958178 7.780251 7.903425 7.898047 30 C 6.381980 6.755360 6.677917 6.777850 6.667299 31 C 9.942659 10.175500 10.060827 10.290265 10.328264 32 H 5.565073 6.211100 6.909986 6.552777 5.720045 33 H 5.519566 6.128547 6.022528 4.935754 3.927336 34 H 1.082042 2.111934 3.397449 3.859318 3.429717 35 H 3.308400 2.183998 1.088598 2.160289 3.326852 36 H 3.478509 4.389702 4.380082 3.703758 2.710574 37 H 5.578368 6.372512 7.184024 7.592901 7.136263 38 H 7.267370 7.897198 8.411176 8.766370 8.440125 39 H 9.239946 9.677487 9.946927 10.301752 10.149772 40 H 8.149437 8.314325 7.949736 7.997497 8.087854 41 H 5.790783 6.124664 5.892567 5.867716 5.777391 42 H 4.306617 5.248785 5.273361 4.272658 2.967533 43 H 4.679048 5.877252 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093679 4.721357 3.029046 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450846 6.309428 5.209881 4.270527 2.794738 29 C 6.491339 5.521349 4.950594 3.765263 2.421938 30 C 5.131750 4.136492 3.768433 2.486132 1.399973 31 C 8.829009 7.727455 6.621135 5.705849 4.230073 32 H 6.300757 7.323042 9.049690 9.458538 10.885539 33 H 5.007849 6.460132 8.795763 8.607201 9.783373 34 H 2.958766 3.073022 4.309331 4.679900 6.007660 35 H 4.901593 5.297805 6.721002 6.270031 6.935838 36 H 1.085128 2.129157 4.479519 3.911483 4.949067 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288570 4.840786 2.737958 2.738086 2.162528 39 H 8.220288 6.865578 5.071768 4.653483 3.404588 40 H 6.952184 6.157075 5.889963 4.632744 3.404698 41 H 4.482515 3.743049 4.034685 2.678467 2.147337 42 H 2.758339 4.153780 6.486897 6.217221 7.368760 43 H 3.079319 4.114851 6.092298 6.150193 7.438008 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454437 3.720807 32 H 11.916812 13.233449 13.607431 12.724187 11.350941 33 H 11.054339 12.178791 12.173449 11.038311 9.790411 34 H 6.978883 8.239927 8.644910 7.892733 6.566201 35 H 8.115184 8.935403 8.728474 7.651948 6.682246 36 H 6.252248 7.321427 7.322287 6.251629 4.964238 37 H 2.923187 4.253366 5.283247 5.303821 4.304280 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610639 9.731580 9.776949 8.708695 7.441644 43 H 8.506159 9.732178 10.013868 9.130708 7.814717 31 32 33 34 35 31 C 0.000000 32 H 15.015933 0.000000 33 H 13.462137 4.166288 0.000000 34 H 10.032582 5.508590 6.080873 0.000000 35 H 9.832846 7.931993 7.018434 4.190829 0.000000 36 H 8.640109 6.871123 4.871162 3.968228 5.152897 37 H 6.623091 9.745347 9.773924 5.012572 7.523090 38 H 4.583197 11.782326 11.260476 6.919313 8.556551 39 H 2.675307 14.049690 13.151011 9.044124 9.888445 40 H 2.676166 13.188641 11.224798 8.475703 7.744234 41 H 4.596527 10.717803 8.918664 6.129744 5.927828 42 H 11.084943 5.195143 2.573225 4.783077 6.261052 43 H 11.377330 4.811199 3.529832 4.756752 7.320699 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590230 2.280113 0.000000 39 H 8.311045 4.707123 2.454276 0.000000 40 H 6.582396 6.321484 4.956178 4.302434 0.000000 41 H 4.185681 4.775805 4.295743 4.955199 2.475998 42 H 2.492353 7.493151 8.823825 10.686762 8.987139 43 H 3.221968 6.970010 8.510229 10.583715 9.587340 41 42 43 41 H 0.000000 42 H 6.647910 0.000000 43 H 7.215565 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252957 0.0642916 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3157682365 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2816372227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2145 1834. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2431 2006. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 2 cycles NFock= 2 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 0.000001689 -0.000000302 0.000000103 2 9 -0.000000308 -0.000002520 -0.000000208 3 9 -0.000001421 0.000001153 -0.000000014 4 8 0.000001514 0.000000631 0.000000138 5 1 0.000001721 0.000000643 0.000000160 6 7 0.000000332 0.000001926 0.000000078 7 7 0.000001397 0.000001401 0.000000147 8 7 0.000000589 0.000001764 0.000000237 9 7 -0.000000039 -0.000000016 -0.000000054 10 7 -0.000001759 -0.000001494 -0.000000235 11 6 0.000001156 0.000001412 0.000000230 12 6 -0.000000011 0.000002138 0.000000184 13 6 0.000000405 0.000001898 0.000000147 14 6 0.000000536 0.000000974 0.000000096 15 6 -0.000000399 0.000000015 -0.000000116 16 6 0.000000196 -0.000000834 -0.000000041 17 6 -0.000000195 -0.000001649 -0.000000034 18 6 -0.000001692 -0.000001515 -0.000000176 19 6 -0.000001829 -0.000000144 -0.000000188 20 6 -0.000000968 -0.000000073 -0.000000011 21 6 0.000000089 0.000000643 0.000000022 22 6 0.000000520 0.000000169 0.000000069 23 6 0.000001428 -0.000000741 0.000000038 24 6 0.000000524 -0.000000426 0.000000015 25 6 0.000000034 -0.000000709 -0.000000014 26 6 0.000000604 -0.000001036 -0.000000033 27 6 0.000000140 -0.000001230 -0.000000065 28 6 -0.000000884 -0.000001102 -0.000000164 29 6 -0.000001467 -0.000000769 -0.000000147 30 6 -0.000000988 -0.000000560 -0.000000095 31 6 -0.000001329 -0.000001350 -0.000000200 32 1 0.000001705 0.000001136 0.000000193 33 1 -0.000000653 0.000002558 0.000000138 34 1 0.000000905 -0.000000962 -0.000000013 35 1 -0.000001951 -0.000001996 -0.000000292 36 1 -0.000000525 0.000001115 0.000000046 37 1 0.000001958 -0.000001092 0.000000071 38 1 0.000001370 -0.000001122 0.000000029 39 1 0.000000552 -0.000001504 -0.000000057 40 1 -0.000002227 -0.000000684 -0.000000212 41 1 -0.000001395 -0.000000298 -0.000000131 42 1 -0.000000298 0.000002169 0.000000127 43 1 0.000000975 0.000002382 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002558 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000051 Search for a local minimum. Step number 73 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 73 DE= 2.36D-11 DEPred=-7.96D-12 R=-2.97D+00 Trust test=-2.97D+00 RLast= 1.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00160 0.00223 0.00368 0.00937 0.01105 Eigenvalues --- 0.01226 0.01490 0.01525 0.01578 0.01804 Eigenvalues --- 0.01879 0.01917 0.01958 0.02046 0.02098 Eigenvalues --- 0.02098 0.02142 0.02154 0.02161 0.02194 Eigenvalues --- 0.02203 0.02213 0.02226 0.02248 0.02360 Eigenvalues --- 0.02461 0.02508 0.02536 0.02591 0.02664 Eigenvalues --- 0.02830 0.03336 0.04741 0.05253 0.05395 Eigenvalues --- 0.05650 0.05868 0.06542 0.06823 0.07277 Eigenvalues --- 0.07594 0.08298 0.09113 0.09968 0.12175 Eigenvalues --- 0.13084 0.14875 0.15799 0.15882 0.15951 Eigenvalues --- 0.15997 0.16001 0.16010 0.16031 0.16119 Eigenvalues --- 0.16682 0.17705 0.18459 0.20176 0.20799 Eigenvalues --- 0.22017 0.22234 0.22865 0.22955 0.23834 Eigenvalues --- 0.23946 0.24411 0.24503 0.24541 0.24951 Eigenvalues --- 0.25011 0.25269 0.25581 0.26006 0.28000 Eigenvalues --- 0.29020 0.29902 0.30462 0.30832 0.32243 Eigenvalues --- 0.33115 0.33501 0.34321 0.34742 0.34983 Eigenvalues --- 0.35078 0.35148 0.35250 0.35350 0.35416 Eigenvalues --- 0.35428 0.35446 0.35618 0.35657 0.35781 Eigenvalues --- 0.35990 0.36135 0.36604 0.40434 0.40917 Eigenvalues --- 0.42177 0.42546 0.44315 0.45818 0.46565 Eigenvalues --- 0.46640 0.47871 0.48510 0.48905 0.50429 Eigenvalues --- 0.50619 0.51169 0.51836 0.52437 0.53253 Eigenvalues --- 0.55260 0.56667 0.56828 0.58116 0.61144 Eigenvalues --- 0.64516 0.68159 1.28367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.89887316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59844548D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 -0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 -0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64390 R44 2.71239 -0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86591 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27740 A8 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 0.00000 0.00000 0.00000 0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00623 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00737 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A26 2.02659 0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 -0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A30 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A31 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 0.00000 0.00000 2.10188 A34 2.10833 0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 -0.00000 0.00000 -0.00000 -0.00000 2.07570 A36 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A37 2.03795 0.00000 0.00000 0.00000 0.00000 2.03796 A38 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 -0.00000 0.00000 -0.00000 -0.00000 2.16806 A40 2.12496 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A41 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 -0.00000 0.00000 -0.00000 -0.00000 2.11427 A43 2.10334 0.00000 0.00000 0.00000 0.00000 2.10335 A44 2.19285 -0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13129 0.00000 0.00000 -0.00000 -0.00000 2.13129 A47 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 -0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19551 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24875 0.00000 0.00000 -0.00000 -0.00000 2.24875 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 0.00000 0.00000 -0.00000 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-2.58404 D41 2.44633 -0.00000 0.00000 0.00000 0.00000 2.44633 D42 -0.10411 -0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07994 0.00000 0.00000 -0.00001 -0.00001 0.07994 D44 2.67474 0.00000 0.00000 0.00000 0.00000 2.67474 D45 -2.39599 0.00000 0.00000 -0.00001 -0.00001 -2.39600 D46 0.19881 0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 0.00000 0.00000 -2.88748 D48 0.27080 0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26608 -0.00000 0.00000 0.00000 0.00000 -0.26608 D50 2.89220 0.00000 0.00000 0.00001 0.00001 2.89221 D51 2.29319 -0.00000 0.00000 0.00001 0.00001 2.29320 D52 -0.83171 -0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04288 0.00000 0.00000 -0.00001 -0.00001 0.04287 D54 3.07869 0.00000 0.00000 -0.00001 -0.00001 3.07869 D55 -2.52964 -0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 0.00000 0.00000 -0.00001 -0.00001 0.50617 D57 1.20082 0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04655 0.00000 0.00000 -0.00001 -0.00001 -2.04655 D59 -0.22919 0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13068 0.00000 0.00000 -0.00000 -0.00000 3.13068 D64 -0.20536 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02780 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00001 -0.00001 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69895 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00001 0.00001 2.78065 D74 -0.25188 0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06322 0.00000 0.00000 0.00004 0.00004 -0.06318 D76 3.06197 0.00000 0.00000 0.00004 0.00004 3.06201 D77 1.27098 0.00000 0.00000 0.00004 0.00004 1.27101 D78 -1.88702 0.00000 0.00000 0.00004 0.00004 -1.88698 D79 -2.67951 0.00000 0.00000 0.00003 0.00003 -2.67948 D80 0.44568 0.00000 0.00000 0.00003 0.00003 0.44571 D81 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D82 3.13962 -0.00000 0.00000 -0.00001 -0.00001 3.13962 D83 -3.12179 0.00000 0.00000 0.00000 0.00000 -3.12178 D84 0.00988 -0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95343 0.00000 0.00000 0.00003 0.00003 -2.95340 D86 0.18857 0.00000 0.00000 0.00003 0.00003 0.18860 D87 0.19850 0.00000 0.00000 0.00003 0.00003 0.19853 D88 -2.94268 0.00000 0.00000 0.00003 0.00003 -2.94265 D89 -3.13236 0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02159 0.00000 0.00000 0.00000 0.00000 0.02159 D91 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D94 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00686 -0.00000 0.00000 -0.00000 -0.00000 -0.00686 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00479 0.00000 0.00000 -0.00000 -0.00000 -0.00479 D98 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12465 0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 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=-2.396032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708167 5.250709 7.303225 2 9 0 -1.091584 8.017555 3.885295 3 9 0 3.926375 9.708363 4.030408 4 8 0 3.114422 5.636628 4.849319 5 1 0 3.289009 5.419102 3.911978 6 7 0 5.231295 7.470085 0.931260 7 7 0 4.367580 6.040628 2.442188 8 7 0 4.965542 7.083300 3.066959 9 7 0 2.060546 7.508338 8.471416 10 7 0 -0.517559 9.401965 15.385817 11 6 0 4.550925 6.321922 1.164568 12 6 0 5.469481 7.922527 2.151257 13 6 0 4.957411 7.164317 4.517622 14 6 0 3.556749 6.923809 5.050507 15 6 0 2.444251 8.031712 4.946913 16 6 0 1.085441 7.559575 4.605790 17 6 0 0.142514 8.435659 4.209766 18 6 0 0.383133 9.855067 4.364025 19 6 0 1.672104 10.260706 4.334354 20 6 0 2.684734 9.396687 4.460510 21 6 0 3.107341 7.546298 6.302354 22 6 0 2.326309 6.878701 7.363710 23 6 0 1.051768 5.472422 8.871430 24 6 0 1.337777 6.723935 9.342319 25 6 0 0.940419 7.282696 10.649313 26 6 0 0.404867 6.470857 11.657067 27 6 0 0.026031 7.010874 12.875452 28 6 0 0.185167 8.382435 13.105067 29 6 0 0.725693 9.203182 12.109247 30 6 0 1.098933 8.652068 10.893482 31 6 0 -0.203444 8.946393 14.366463 32 1 0 4.180963 5.675239 0.382385 33 1 0 5.988409 8.832185 2.413342 34 1 0 0.853046 6.506365 4.692710 35 1 0 -0.451491 10.488835 4.658619 36 1 0 3.749404 8.320780 6.709092 37 1 0 0.490933 4.681411 9.347194 38 1 0 0.290041 5.404089 11.500412 39 1 0 -0.386382 6.375164 13.650513 40 1 0 0.849550 10.264976 12.289349 41 1 0 1.517979 9.281395 10.117635 42 1 0 5.348633 8.135651 4.806459 43 1 0 5.602518 6.381390 4.924208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213088 0.000000 3 F 5.958394 5.297150 0.000000 4 O 2.854495 4.928351 4.231893 0.000000 5 H 3.745394 5.093355 4.337975 0.977961 0.000000 6 N 7.611833 7.000346 4.039483 4.816005 4.106542 7 N 5.596975 5.982747 4.021118 2.743702 1.926108 8 N 5.649322 6.183145 2.983129 2.948951 2.508860 9 N 2.566268 5.588178 5.295657 4.211121 5.163575 10 N 9.354949 11.597763 12.197858 11.763794 12.728007 11 C 6.849225 6.489640 4.480077 4.013796 3.155278 12 C 6.915842 6.787009 3.016885 4.248668 3.757890 13 C 4.688183 6.141514 2.787936 2.416705 2.489206 14 C 3.360247 4.915384 2.988473 1.375851 1.905801 15 C 3.718602 3.691797 2.418229 2.488993 2.934355 16 C 3.604831 2.338439 3.608221 2.806029 3.149399 17 C 4.707937 1.342792 3.996192 4.132293 4.369065 18 C 5.620918 2.404251 3.561935 5.048829 5.322241 19 C 5.823707 3.587667 2.340769 4.871096 5.121906 20 C 5.120922 4.061213 1.350482 3.804452 4.060446 21 C 2.868652 4.867775 3.241463 2.399626 3.204975 22 C 1.742446 5.007829 4.655975 2.913079 3.869325 23 C 1.714434 5.994431 7.045712 4.523150 5.440980 24 C 2.542732 6.111821 6.619974 4.952349 5.915953 25 C 3.989324 7.100774 7.655697 6.409037 7.374316 26 C 4.705666 8.064247 9.002689 7.374488 8.331319 27 C 6.080910 9.115119 10.036131 8.708933 9.670813 28 C 6.766727 9.314903 9.904754 9.180270 10.145347 29 C 6.299615 8.505387 8.704437 8.434032 9.385366 30 C 4.983007 7.369916 7.497465 7.048900 7.999370 31 C 8.197662 10.559660 11.156614 10.608432 11.573041 32 H 7.361587 6.749561 5.444169 4.592657 3.649549 33 H 7.420135 7.277127 2.763074 4.940179 4.602370 34 H 3.020379 2.591756 4.487404 2.427920 2.779497 35 H 6.252682 2.667391 4.491046 6.024618 6.344369 36 H 3.734298 5.612570 3.021929 3.326655 4.056544 37 H 2.446133 6.592917 8.083361 5.293960 6.157515 38 H 4.432943 8.168788 9.356851 7.229677 8.159557 39 H 6.777876 9.927449 11.056967 9.500636 10.452829 40 H 7.123308 8.913306 8.831012 9.050155 9.980671 41 H 4.919705 6.873804 6.560260 6.602129 7.520907 42 H 5.273493 6.506834 2.257985 3.352410 3.524456 43 H 4.701503 6.969030 3.831068 2.598249 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179796 6.620284 6.150432 0.000000 10 N 15.675321 14.237299 13.681918 7.618490 0.000000 11 C 1.354849 1.321005 2.090621 7.810224 15.408443 12 C 1.322811 2.200085 1.340435 7.192830 14.600923 13 C 3.609778 2.432695 1.452947 4.913518 12.373359 14 C 4.480035 2.870676 2.438155 3.779275 11.382437 15 C 4.920214 3.733263 3.284908 3.583751 10.937122 16 C 5.540603 4.214357 4.201193 3.987043 11.053189 17 C 6.129977 5.168335 5.137750 4.764497 11.237151 18 C 6.401303 5.841165 5.510312 5.019114 11.067811 19 C 5.660075 5.353031 4.748571 4.984144 11.298977 20 C 4.759451 4.262479 3.534944 4.476922 11.384948 21 C 5.776299 4.330834 3.759662 2.408745 9.954532 22 C 7.082731 5.393563 5.046729 1.301571 8.877424 23 C 9.192682 7.256213 7.183624 2.307076 7.767968 24 C 9.298502 7.566929 7.257408 1.377009 6.865711 25 C 10.624842 8.980259 8.586819 2.459438 5.389942 26 C 11.804059 10.040030 9.744989 3.737113 4.831753 27 C 13.037229 11.342108 10.982283 4.876705 3.509237 28 C 13.209745 11.690749 11.193898 5.074624 2.595205 29 C 12.175856 10.803570 10.209466 4.229438 3.510142 30 C 10.849856 9.430167 8.869395 2.845914 4.832852 31 C 14.567792 13.096796 12.564566 6.476514 1.159869 32 H 2.150799 2.100267 3.131316 8.560890 16.157585 33 H 2.150605 3.228112 2.128866 7.340364 14.523683 34 H 5.852037 4.199251 4.459658 4.091530 11.162687 35 H 7.436404 6.922612 6.593580 5.452625 10.782321 36 H 6.025198 4.877263 4.034288 2.572565 9.729414 37 H 10.053640 8.034611 8.076667 3.349953 7.730825 38 H 11.848683 9.954040 9.787910 4.091133 5.633082 39 H 13.947636 12.179434 11.880916 5.839057 3.491420 40 H 12.490687 11.277775 10.588528 4.862322 3.493121 41 H 10.072688 8.805412 8.150420 2.479545 5.649044 42 H 3.933689 3.307773 2.068831 4.963562 12.163000 43 H 4.155321 2.793137 2.085136 5.137924 12.490976 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614088 1.517783 0.000000 15 C 4.654846 4.120635 2.693072 1.573478 0.000000 16 C 5.038192 5.037487 3.893091 2.590238 1.478392 17 C 5.759791 5.733877 4.989421 3.827471 2.450419 18 C 6.331676 5.873839 5.309213 4.374399 2.812932 19 C 5.818004 4.965185 4.518236 3.898672 2.437181 20 C 4.878533 3.906484 3.186189 2.687682 1.468869 21 C 5.475388 4.790914 2.598833 1.468530 1.585098 22 C 6.609711 6.175659 3.886449 2.620481 2.680345 23 C 8.506555 8.407136 6.088694 4.793841 4.887823 24 C 8.795541 8.379676 6.047593 4.835642 4.717431 25 C 10.194078 9.650841 7.331294 6.190364 5.944737 26 C 11.282931 10.868215 8.495777 7.333905 7.184812 27 C 12.573548 12.061120 9.705429 8.585063 8.351744 28 C 12.879482 12.170515 9.899612 8.852745 8.472422 29 C 11.946551 11.104286 8.927328 7.939536 7.458205 30 C 10.582892 9.801042 7.599530 6.570244 6.128329 31 C 14.275220 13.507096 11.260990 10.247777 9.827251 32 H 1.080222 3.136797 4.463229 4.872364 5.422550 33 H 3.150749 1.079561 2.876237 4.063190 4.429537 34 H 5.114305 5.456737 4.160453 2.759038 2.218837 35 H 7.388892 6.923201 6.350475 5.378566 3.808660 36 H 5.948076 4.887855 2.756669 2.177050 2.211845 37 H 9.280635 9.331253 7.031288 5.734901 5.865359 38 H 11.217273 10.980702 8.581497 7.387977 7.381962 39 H 13.426789 12.996860 10.610777 9.476782 9.301037 40 H 12.369664 11.384715 9.321391 8.419807 7.838488 41 H 9.905284 8.995780 6.904481 5.948998 5.399635 42 H 4.146001 2.666481 1.086265 2.176918 2.909633 43 H 3.904392 3.175226 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777402 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639429 3.736321 4.063107 3.647045 2.644792 22 C 3.099913 4.140102 4.651106 4.587258 3.859700 23 C 4.749003 5.598092 6.322290 6.625522 6.125573 24 C 4.816292 5.540916 5.958082 6.140051 5.726251 25 C 6.051600 6.590428 6.814140 7.020157 6.768520 26 C 7.167217 7.706593 8.040013 8.342120 8.096216 27 C 8.355281 8.782807 8.981166 9.285543 9.141774 28 C 8.586343 8.895563 8.866433 9.091990 9.055655 29 C 7.689781 7.958078 7.780152 7.903355 7.898004 30 C 6.381912 6.755268 6.677828 6.777788 6.667260 31 C 9.942597 10.175414 10.060742 10.290205 10.328225 32 H 5.565081 6.211105 6.909987 6.552781 5.720051 33 H 5.519553 6.128529 6.022505 4.935732 3.927319 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478507 4.389702 4.380086 3.703764 2.710575 37 H 5.578367 6.372514 7.184031 7.592908 7.136264 38 H 7.267364 7.897196 8.411176 8.766368 8.440119 39 H 9.239919 9.677453 9.946896 10.301729 10.149754 40 H 8.149350 8.314203 7.949611 7.997409 8.087801 41 H 5.790698 6.124549 5.892453 5.867635 5.777341 42 H 4.306615 5.248783 5.273359 4.272658 2.967532 43 H 4.679048 5.877252 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423901 0.000000 24 C 3.612344 2.217215 1.367414 0.000000 25 C 4.864267 3.588745 2.539755 1.475920 0.000000 26 C 6.093677 4.721356 3.029047 2.508472 1.400524 27 C 7.279201 5.973947 4.410346 3.779687 2.421918 28 C 7.450847 6.309428 5.209880 4.270527 2.794738 29 C 6.491342 5.521351 4.950591 3.765263 2.421938 30 C 5.131753 4.136493 3.768430 2.486131 1.399973 31 C 8.829010 7.727455 6.621134 5.705848 4.230073 32 H 6.300758 7.323042 9.049690 9.458535 10.885534 33 H 5.007841 6.460125 8.795757 8.607196 9.783371 34 H 2.958760 3.073008 4.309319 4.679867 6.007615 35 H 4.901600 5.297807 6.721010 6.270008 6.935788 36 H 1.085128 2.129158 4.479519 3.911489 4.949077 37 H 4.931959 3.482944 1.080086 2.211125 2.943507 38 H 6.288564 4.840782 2.737963 2.738085 2.162527 39 H 8.220286 6.865577 5.071770 4.653483 3.404588 40 H 6.952189 6.157077 5.889960 4.632744 3.404698 41 H 4.482522 3.743052 4.034681 2.678467 2.147336 42 H 2.758338 4.153781 6.486897 6.217229 7.368774 43 H 3.079318 4.114855 6.092300 6.150208 7.438034 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454437 3.720807 32 H 11.916810 13.233446 13.607421 12.724173 11.350929 33 H 11.054333 12.178787 12.173450 11.038315 9.790414 34 H 6.978853 8.239887 8.644850 7.892659 6.566131 35 H 8.115158 8.935356 8.728387 7.651832 6.682144 36 H 6.252248 7.321431 7.322301 6.251652 4.964260 37 H 2.923190 4.253367 5.283245 5.303816 4.304275 38 H 1.084307 2.131243 3.384739 3.872155 3.401770 39 H 2.146872 1.083943 2.157154 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610644 9.731590 9.776971 8.708726 7.441673 43 H 8.506173 9.732200 10.013906 9.130757 7.814761 31 32 33 34 35 31 C 0.000000 32 H 15.015922 0.000000 33 H 13.462139 4.166288 0.000000 34 H 10.032517 5.508603 6.080865 0.000000 35 H 9.832747 7.931993 7.018410 4.190829 0.000000 36 H 8.640124 6.871124 4.871154 3.968222 5.152905 37 H 6.623088 9.745348 9.773918 5.012564 7.523103 38 H 4.583198 11.782330 11.260465 6.919305 8.556556 39 H 2.675307 14.049689 13.151005 9.044093 9.888413 40 H 2.676166 13.188623 11.224806 8.475617 7.744086 41 H 4.596527 10.717786 8.918670 6.129660 5.927697 42 H 11.084969 5.195143 2.573224 4.783076 6.261052 43 H 11.377373 4.811198 3.529838 4.756753 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590222 2.280124 0.000000 39 H 8.311046 4.707126 2.454276 0.000000 40 H 6.582425 6.321477 4.956178 4.302434 0.000000 41 H 4.185715 4.775798 4.295742 4.955199 2.475999 42 H 2.492351 7.493150 8.823819 10.686768 8.987180 43 H 3.221967 6.970010 8.510228 10.583731 9.587400 41 42 43 41 H 0.000000 42 H 6.647949 0.000000 43 H 7.215620 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252973 0.0642920 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3169973149 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2828662703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000006 0.000008 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3335 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2431 2006. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001667 -0.000000300 0.000000092 2 9 -0.000000007 -0.000002442 -0.000000158 3 9 -0.000001296 0.000001075 -0.000000073 4 8 0.000001428 0.000000489 0.000000089 5 1 0.000001709 0.000000698 0.000000238 6 7 0.000000486 0.000001949 0.000000308 7 7 0.000001269 0.000001238 0.000000235 8 7 0.000000683 0.000001860 0.000000114 9 7 0.000000086 0.000000075 0.000000066 10 7 -0.000001709 -0.000001470 -0.000000135 11 6 0.000001260 0.000001463 0.000000124 12 6 -0.000000158 0.000002307 -0.000000075 13 6 0.000000476 0.000001901 0.000000149 14 6 0.000000696 0.000001065 0.000000237 15 6 -0.000000140 -0.000000058 0.000000058 16 6 0.000000132 -0.000000942 -0.000000085 17 6 -0.000000790 -0.000001635 -0.000000263 18 6 -0.000001407 -0.000001163 -0.000000271 19 6 -0.000001822 -0.000000800 -0.000000140 20 6 -0.000001287 0.000000497 0.000000055 21 6 0.000000011 0.000000735 0.000000008 22 6 0.000000435 0.000000134 -0.000000007 23 6 0.000001287 -0.000000741 0.000000062 24 6 0.000000537 -0.000000545 -0.000000008 25 6 0.000000001 -0.000000757 -0.000000095 26 6 0.000000503 -0.000001093 0.000000054 27 6 0.000000062 -0.000001338 -0.000000093 28 6 -0.000000878 -0.000001025 -0.000000024 29 6 -0.000001354 -0.000000761 -0.000000188 30 6 -0.000000944 -0.000000398 -0.000000068 31 6 -0.000001336 -0.000001454 -0.000000410 32 1 0.000001713 0.000001109 0.000000243 33 1 -0.000000687 0.000002429 0.000000122 34 1 0.000000901 -0.000001117 -0.000000016 35 1 -0.000001995 -0.000002050 -0.000000246 36 1 -0.000000531 0.000001111 0.000000040 37 1 0.000002013 -0.000001041 0.000000056 38 1 0.000001321 -0.000001077 0.000000010 39 1 0.000000534 -0.000001488 -0.000000104 40 1 -0.000002147 -0.000000691 -0.000000195 41 1 -0.000001358 -0.000000327 -0.000000072 42 1 -0.000000239 0.000002159 0.000000134 43 1 0.000000874 0.000002418 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002442 RMS 0.000001005 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 0.000000071 Search for a local minimum. Step number 74 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 74 DE= 5.00D-12 DEPred=-2.40D-11 R=-2.09D-01 Trust test=-2.09D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00147 0.00190 0.00267 0.00957 0.01112 Eigenvalues --- 0.01226 0.01500 0.01535 0.01579 0.01804 Eigenvalues --- 0.01880 0.01914 0.01981 0.02050 0.02093 Eigenvalues --- 0.02098 0.02148 0.02156 0.02161 0.02194 Eigenvalues --- 0.02204 0.02212 0.02224 0.02254 0.02376 Eigenvalues --- 0.02463 0.02510 0.02544 0.02597 0.02672 Eigenvalues --- 0.02835 0.03326 0.04963 0.05274 0.05407 Eigenvalues --- 0.05733 0.05940 0.06558 0.06915 0.07302 Eigenvalues --- 0.07641 0.08308 0.09140 0.10041 0.12169 Eigenvalues --- 0.13039 0.15174 0.15831 0.15904 0.15969 Eigenvalues --- 0.16001 0.16002 0.16011 0.16034 0.16121 Eigenvalues --- 0.16736 0.17785 0.18494 0.20168 0.20808 Eigenvalues --- 0.22014 0.22493 0.22820 0.22962 0.23824 Eigenvalues --- 0.23952 0.24415 0.24495 0.24650 0.24950 Eigenvalues --- 0.25009 0.25254 0.25734 0.26006 0.27984 Eigenvalues --- 0.28903 0.30142 0.30504 0.30863 0.32371 Eigenvalues --- 0.33101 0.33395 0.34422 0.34751 0.34997 Eigenvalues --- 0.35121 0.35165 0.35254 0.35347 0.35414 Eigenvalues --- 0.35436 0.35458 0.35610 0.35666 0.35781 Eigenvalues --- 0.35989 0.36124 0.36609 0.40539 0.41062 Eigenvalues --- 0.42199 0.42544 0.44129 0.45825 0.46617 Eigenvalues --- 0.46775 0.47901 0.48369 0.49047 0.50518 Eigenvalues --- 0.50869 0.51132 0.51863 0.52456 0.53293 Eigenvalues --- 0.55227 0.56652 0.56841 0.58153 0.61153 Eigenvalues --- 0.64540 0.68156 1.28502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.23748580D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41021 0.58979 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 0.00000 -0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 -0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 -0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 -0.00000 0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 0.00000 2.77576 R25 2.99540 0.00000 -0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 0.00000 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-0.00179 0.00000 -0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13898 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.790413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708133 5.250726 7.303213 2 9 0 -1.091586 8.017530 3.885253 3 9 0 3.926360 9.708369 4.030399 4 8 0 3.114426 5.636632 4.849326 5 1 0 3.289023 5.419101 3.911987 6 7 0 5.231312 7.470081 0.931272 7 7 0 4.367603 6.040624 2.442203 8 7 0 4.965551 7.083306 3.066971 9 7 0 2.060536 7.508345 8.471416 10 7 0 -0.517510 9.401950 15.385844 11 6 0 4.550952 6.321912 1.164582 12 6 0 5.469486 7.922533 2.151267 13 6 0 4.957409 7.164330 4.517634 14 6 0 3.556744 6.923817 5.050510 15 6 0 2.444240 8.031712 4.946901 16 6 0 1.085436 7.559566 4.605768 17 6 0 0.142506 8.435642 4.209733 18 6 0 0.383115 9.855052 4.363993 19 6 0 1.672084 10.260699 4.334331 20 6 0 2.684718 9.396687 4.460496 21 6 0 3.107323 7.546310 6.302350 22 6 0 2.326290 6.878712 7.363705 23 6 0 1.051740 5.472436 8.871421 24 6 0 1.337763 6.723943 9.342317 25 6 0 0.940417 7.282698 10.649316 26 6 0 0.404845 6.470861 11.657062 27 6 0 0.026023 7.010873 12.875452 28 6 0 0.185191 8.382428 13.105083 29 6 0 0.725735 9.203173 12.109273 30 6 0 1.098962 8.652064 10.893501 31 6 0 -0.203407 8.946381 14.366486 32 1 0 4.181001 5.675221 0.382401 33 1 0 5.988404 8.832197 2.413350 34 1 0 0.853047 6.506354 4.692686 35 1 0 -0.451515 10.488816 4.658580 36 1 0 3.749377 8.320798 6.709089 37 1 0 0.490901 4.681426 9.347182 38 1 0 0.289994 5.404097 11.500394 39 1 0 -0.386406 6.375164 13.650507 40 1 0 0.849618 10.264962 12.289386 41 1 0 1.518024 9.281390 10.117661 42 1 0 5.348623 8.135669 4.806468 43 1 0 5.602517 6.381410 4.924229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213069 0.000000 3 F 5.958391 5.297149 0.000000 4 O 2.854496 4.928352 4.231893 0.000000 5 H 3.745394 5.093357 4.337976 0.977960 0.000000 6 N 7.611830 7.000339 4.039483 4.816003 4.106540 7 N 5.596976 5.982750 4.021122 2.743702 1.926108 8 N 5.649324 6.183144 2.983131 2.948952 2.508859 9 N 2.566268 5.588205 5.295662 4.211120 5.163575 10 N 9.354950 11.597836 12.197869 11.763792 12.728007 11 C 6.849223 6.489639 4.480080 4.013795 3.155276 12 C 6.915842 6.787002 3.016884 4.248667 3.757888 13 C 4.688190 6.141514 2.787937 2.416706 2.489205 14 C 3.360248 4.915384 2.988473 1.375851 1.905801 15 C 3.718594 3.691797 2.418230 2.488992 2.934355 16 C 3.604817 2.338439 3.608220 2.806029 3.149399 17 C 4.707919 1.342792 3.996191 4.132293 4.369066 18 C 5.620900 2.404251 3.561935 5.048829 5.322243 19 C 5.823692 3.587666 2.340770 4.871095 5.121907 20 C 5.120913 4.061213 1.350482 3.804451 4.060448 21 C 2.868652 4.867776 3.241463 2.399625 3.204975 22 C 1.742446 5.007835 4.655976 2.913078 3.869325 23 C 1.714434 5.994434 7.045712 4.523150 5.440980 24 C 2.542732 6.111846 6.619977 4.952348 5.915953 25 C 3.989325 7.100815 7.655704 6.409036 7.374317 26 C 4.705666 8.064274 9.002694 7.374486 8.331318 27 C 6.080910 9.115158 10.036139 8.708931 9.670812 28 C 6.766728 9.314965 9.904764 9.180269 10.145348 29 C 6.299616 8.505463 8.704448 8.434032 9.385368 30 C 4.983007 7.369985 7.497475 7.048900 7.999372 31 C 8.197663 10.559729 11.156625 10.608430 11.573042 32 H 7.361583 6.749560 5.444173 4.592656 3.649548 33 H 7.420136 7.277118 2.763070 4.940178 4.602368 34 H 3.020368 2.591756 4.487402 2.427919 2.779494 35 H 6.252660 2.667392 4.491046 6.024617 6.344370 36 H 3.734301 5.612571 3.021929 3.326654 4.056544 37 H 2.446133 6.592915 8.083360 5.293960 6.157515 38 H 4.432942 8.168793 9.356855 7.229675 8.159554 39 H 6.777875 9.927479 11.056974 9.500634 10.452827 40 H 7.123309 8.913399 8.831024 9.050154 9.980675 41 H 4.919707 6.873887 6.560271 6.602130 7.520911 42 H 5.273500 6.506834 2.257986 3.352411 3.524456 43 H 4.701514 6.969030 3.831069 2.598249 2.702392 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179796 6.620285 6.150431 0.000000 10 N 15.675323 14.237300 13.681912 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810225 15.408447 12 C 1.322811 2.200085 1.340435 7.192828 14.600919 13 C 3.609778 2.432695 1.452947 4.913513 12.373345 14 C 4.480034 2.870677 2.438155 3.779274 11.382435 15 C 4.920211 3.733266 3.284908 3.583762 10.937141 16 C 5.540597 4.214358 4.201192 3.987065 11.053229 17 C 6.129973 5.168338 5.137751 4.764521 11.237207 18 C 6.401302 5.841171 5.510314 5.019134 11.067865 19 C 5.660076 5.353037 4.748574 4.984157 11.299014 20 C 4.759451 4.262484 3.534946 4.476932 11.384969 21 C 5.776299 4.330836 3.759663 2.408744 9.954530 22 C 7.082730 5.393564 5.046730 1.301571 8.877424 23 C 9.192681 7.256213 7.183624 2.307076 7.767969 24 C 9.298501 7.566930 7.257407 1.377009 6.865711 25 C 10.624843 8.980260 8.586817 2.459438 5.389942 26 C 11.804059 10.040029 9.744988 3.737114 4.831753 27 C 13.037230 11.342107 10.982281 4.876706 3.509237 28 C 13.209746 11.690749 11.193893 5.074624 2.595205 29 C 12.175858 10.803571 10.209461 4.229437 3.510142 30 C 10.849858 9.430169 8.869390 2.845912 4.832852 31 C 14.567793 13.096796 12.564561 6.476514 1.159869 32 H 2.150799 2.100267 3.131315 8.560892 16.157593 33 H 2.150605 3.228112 2.128866 7.340361 14.523676 34 H 5.852027 4.199248 4.459654 4.091554 11.162729 35 H 7.436405 6.922618 6.593582 5.452645 10.782385 36 H 6.025199 4.877265 4.034289 2.572559 9.729404 37 H 10.053638 8.034611 8.076668 3.349953 7.730826 38 H 11.848682 9.954039 9.787911 4.091135 5.633082 39 H 13.947635 12.179433 11.880915 5.839058 3.491420 40 H 12.490691 11.277777 10.588521 4.862320 3.493120 41 H 10.072691 8.805415 8.150414 2.479543 5.649043 42 H 3.933690 3.307774 2.068831 4.963557 12.162984 43 H 4.155322 2.793135 2.085135 5.137913 12.490948 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614087 1.517783 0.000000 15 C 4.654846 4.120632 2.693072 1.573477 0.000000 16 C 5.038189 5.037481 3.893090 2.590238 1.478392 17 C 5.759792 5.733871 4.989421 3.827472 2.450419 18 C 6.331680 5.873836 5.309214 4.374399 2.812932 19 C 5.818009 4.965184 4.518236 3.898671 2.437181 20 C 4.878537 3.906482 3.186189 2.687681 1.468869 21 C 5.475389 4.790914 2.598834 1.468530 1.585098 22 C 6.609711 6.175658 3.886449 2.620482 2.680347 23 C 8.506554 8.407135 6.088696 4.793842 4.887822 24 C 8.795542 8.379675 6.047590 4.835642 4.717439 25 C 10.194080 9.650839 7.331287 6.190363 5.944749 26 C 11.282931 10.868214 8.495774 7.333905 7.184820 27 C 12.573549 12.061118 9.705423 8.585062 8.351755 28 C 12.879486 12.170512 9.899601 8.852743 8.472439 29 C 11.946556 11.104282 8.927313 7.939534 7.458226 30 C 10.582897 9.801038 7.599516 6.570242 6.128349 31 C 14.275224 13.507092 11.260977 10.247775 9.827269 32 H 1.080222 3.136796 4.463228 4.872364 5.422550 33 H 3.150749 1.079561 2.876237 4.063188 4.429533 34 H 5.114298 5.456729 4.160452 2.759038 2.218837 35 H 7.388896 6.923199 6.350475 5.378565 3.808659 36 H 5.948077 4.887855 2.756670 2.177050 2.211845 37 H 9.280633 9.331253 7.031290 5.734902 5.865358 38 H 11.217271 10.980703 8.581499 7.387978 7.381965 39 H 13.426789 12.996858 10.610773 9.476782 9.301046 40 H 12.369672 11.384709 9.321372 8.419804 7.838514 41 H 9.905291 8.995776 6.904463 5.948996 5.399660 42 H 4.146001 2.666482 1.086265 2.176918 2.909634 43 H 3.904391 3.175228 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639431 3.736321 4.063106 3.647043 2.644791 22 C 3.099919 4.140106 4.651108 4.587257 3.859701 23 C 4.749005 5.598092 6.322286 6.625517 6.125572 24 C 4.816309 5.540936 5.958096 6.140060 5.726257 25 C 6.051625 6.590461 6.814168 7.020176 6.768532 26 C 7.167234 7.706613 8.040030 8.342131 8.096224 27 C 8.355304 8.782837 8.981192 9.285561 9.141786 28 C 8.586379 8.895611 8.866479 9.092021 9.055674 29 C 7.689826 7.958139 7.780212 7.903395 7.898028 30 C 6.381954 6.755324 6.677881 6.777823 6.667281 31 C 9.942635 10.175467 10.060793 10.290239 10.328246 32 H 5.565079 6.211106 6.909993 6.552788 5.720055 33 H 5.519546 6.128521 6.022500 4.935728 3.927314 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478508 4.389702 4.380084 3.703760 2.710573 37 H 5.578366 6.372511 7.184024 7.592902 7.136261 38 H 7.267369 7.897199 8.411177 8.766369 8.440121 39 H 9.239937 9.677475 9.946915 10.301742 10.149763 40 H 8.149403 8.314277 7.949686 7.997460 8.087831 41 H 5.790750 6.124618 5.892521 5.867682 5.777368 42 H 4.306616 5.248783 5.273360 4.272658 2.967533 43 H 4.679048 5.877252 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093678 4.721357 3.029046 2.508472 1.400524 27 C 7.279201 5.973948 4.410346 3.779687 2.421918 28 C 7.450847 6.309428 5.209880 4.270527 2.794738 29 C 6.491340 5.521350 4.950592 3.765263 2.421938 30 C 5.131751 4.136493 3.768431 2.486132 1.399973 31 C 8.829009 7.727455 6.621134 5.705848 4.230073 32 H 6.300759 7.323042 9.049688 9.458536 10.885537 33 H 5.007840 6.460124 8.795757 8.607194 9.783367 34 H 2.958764 3.073017 4.309326 4.679889 6.007644 35 H 4.901597 5.297806 6.721003 6.270022 6.935819 36 H 1.085128 2.129157 4.479519 3.911485 4.949071 37 H 4.931959 3.482944 1.080086 2.211125 2.943507 38 H 6.288567 4.840784 2.737960 2.738085 2.162528 39 H 8.220287 6.865578 5.071769 4.653483 3.404588 40 H 6.952186 6.157076 5.889962 4.632744 3.404698 41 H 4.482518 3.743051 4.034683 2.678467 2.147337 42 H 2.758339 4.153781 6.486899 6.217225 7.368766 43 H 3.079319 4.114853 6.092301 6.150200 7.438019 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916811 13.233448 13.607428 12.724183 11.350938 33 H 11.054332 12.178785 12.173444 11.038307 9.790407 34 H 6.978873 8.239913 8.644888 7.892705 6.566175 35 H 8.115175 8.935386 8.728441 7.651903 6.682206 36 H 6.252247 7.321428 7.322292 6.251638 4.964247 37 H 2.923188 4.253366 5.283246 5.303818 4.304278 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146872 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610642 9.731585 9.776959 8.708709 7.441657 43 H 8.506165 9.732187 10.013884 9.130728 7.814735 31 32 33 34 35 31 C 0.000000 32 H 15.015929 0.000000 33 H 13.462133 4.166288 0.000000 34 H 10.032558 5.508595 6.080856 0.000000 35 H 9.832807 7.931999 7.018405 4.190829 0.000000 36 H 8.640114 6.871125 4.871154 3.968226 5.152901 37 H 6.623089 9.745346 9.773918 5.012568 7.523092 38 H 4.583197 11.782326 11.260467 6.919313 8.556555 39 H 2.675307 14.049689 13.151004 9.044114 9.888434 40 H 2.676166 13.188636 11.224795 8.475670 7.744175 41 H 4.596527 10.717798 8.918660 6.129712 5.927776 42 H 11.084955 5.195143 2.573225 4.783076 6.261052 43 H 11.377347 4.811196 3.529841 4.756752 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590226 2.280118 0.000000 39 H 8.311045 4.707124 2.454276 0.000000 40 H 6.582408 6.321481 4.956178 4.302434 0.000000 41 H 4.185695 4.775802 4.295743 4.955199 2.475998 42 H 2.492353 7.493153 8.823823 10.686765 8.987157 43 H 3.221968 6.970013 8.510229 10.583721 9.587365 41 42 43 41 H 0.000000 42 H 6.647927 0.000000 43 H 7.215588 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252964 0.0642918 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3163225179 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2821914901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000009 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2534. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2401 405. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2534. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3250 241. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001703 -0.000000343 0.000000118 2 9 -0.000000036 -0.000002473 -0.000000149 3 9 -0.000001576 0.000001055 0.000000060 4 8 0.000001497 0.000000481 0.000000125 5 1 0.000001694 0.000000694 0.000000199 6 7 0.000000372 0.000001930 0.000000121 7 7 0.000001387 0.000001464 0.000000257 8 7 0.000000515 0.000001747 0.000000098 9 7 -0.000000092 0.000000054 0.000000044 10 7 -0.000001789 -0.000001443 -0.000000104 11 6 0.000001195 0.000001424 0.000000191 12 6 -0.000000015 0.000002110 0.000000246 13 6 0.000000495 0.000001894 0.000000068 14 6 0.000000642 0.000000904 0.000000091 15 6 -0.000000113 0.000000250 -0.000000024 16 6 0.000000044 -0.000000899 -0.000000093 17 6 -0.000000682 -0.000001574 -0.000000176 18 6 -0.000001455 -0.000001480 -0.000000207 19 6 -0.000001597 -0.000000626 -0.000000110 20 6 -0.000001146 0.000000476 -0.000000212 21 6 0.000000059 0.000000665 0.000000090 22 6 0.000000446 0.000000079 0.000000050 23 6 0.000001447 -0.000000666 0.000000061 24 6 0.000000502 -0.000000523 -0.000000034 25 6 0.000000062 -0.000000668 -0.000000096 26 6 0.000000562 -0.000001040 0.000000035 27 6 0.000000150 -0.000001039 -0.000000001 28 6 -0.000000951 -0.000001072 0.000000047 29 6 -0.000001532 -0.000000881 -0.000000036 30 6 -0.000000976 -0.000000525 -0.000000093 31 6 -0.000001197 -0.000001540 -0.000000641 32 1 0.000001687 0.000001127 0.000000181 33 1 -0.000000656 0.000002532 0.000000114 34 1 0.000000876 -0.000001149 0.000000008 35 1 -0.000002025 -0.000001970 -0.000000271 36 1 -0.000000502 0.000001148 0.000000047 37 1 0.000002000 -0.000001075 0.000000057 38 1 0.000001391 -0.000001153 0.000000019 39 1 0.000000590 -0.000001501 -0.000000101 40 1 -0.000002231 -0.000000683 -0.000000241 41 1 -0.000001405 -0.000000304 -0.000000131 42 1 -0.000000281 0.000002202 0.000000144 43 1 0.000000943 0.000002391 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002532 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000067 Search for a local minimum. Step number 75 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 75 DE= -1.36D-11 DEPred=-3.79D-11 R= 3.60D-01 Trust test= 3.60D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00161 0.00221 0.00413 0.00945 0.01100 Eigenvalues --- 0.01232 0.01499 0.01511 0.01579 0.01804 Eigenvalues --- 0.01881 0.01918 0.01953 0.02041 0.02094 Eigenvalues --- 0.02098 0.02145 0.02154 0.02162 0.02194 Eigenvalues --- 0.02204 0.02213 0.02226 0.02249 0.02361 Eigenvalues --- 0.02466 0.02514 0.02544 0.02593 0.02672 Eigenvalues --- 0.02849 0.03335 0.04723 0.05286 0.05404 Eigenvalues --- 0.05651 0.05865 0.06540 0.06824 0.07287 Eigenvalues --- 0.07609 0.08303 0.09095 0.09978 0.12178 Eigenvalues --- 0.13047 0.14777 0.15813 0.15875 0.15951 Eigenvalues --- 0.15998 0.16002 0.16010 0.16030 0.16119 Eigenvalues --- 0.16697 0.17707 0.18462 0.20165 0.20816 Eigenvalues --- 0.22012 0.22222 0.22851 0.22956 0.23844 Eigenvalues --- 0.23944 0.24402 0.24503 0.24512 0.24956 Eigenvalues --- 0.25010 0.25252 0.25602 0.26006 0.27961 Eigenvalues --- 0.29020 0.29735 0.30396 0.30814 0.32224 Eigenvalues --- 0.33237 0.33585 0.34320 0.34746 0.34978 Eigenvalues --- 0.35085 0.35152 0.35249 0.35348 0.35416 Eigenvalues --- 0.35432 0.35454 0.35613 0.35694 0.35784 Eigenvalues --- 0.35988 0.36142 0.36710 0.40491 0.40951 Eigenvalues --- 0.42219 0.42545 0.44288 0.45817 0.46483 Eigenvalues --- 0.46640 0.47858 0.48452 0.48854 0.50442 Eigenvalues --- 0.50536 0.51094 0.51832 0.52421 0.53300 Eigenvalues --- 0.55129 0.56613 0.56861 0.58111 0.61156 Eigenvalues --- 0.64556 0.68415 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-7.70122943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61086953D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53305 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27740 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A12 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00737 -0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A26 2.02658 -0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A30 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A31 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 0.00000 0.00000 0.00000 0.00000 2.03796 A38 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 -0.00000 0.00000 -0.00000 -0.00000 2.16806 A40 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A41 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 0.00000 0.00000 -0.00000 -0.00000 2.11427 A43 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 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-0.00000 -0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13068 0.00000 0.00000 0.00000 0.00000 3.13068 D64 -0.20536 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02780 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48987 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 -0.00000 0.00000 0.00000 0.00000 -0.25187 D75 -0.06321 0.00000 0.00000 0.00004 0.00004 -0.06317 D76 3.06198 0.00000 0.00000 0.00003 0.00003 3.06202 D77 1.27099 0.00000 0.00000 0.00004 0.00004 1.27103 D78 -1.88700 0.00000 0.00000 0.00003 0.00003 -1.88697 D79 -2.67950 0.00000 0.00000 0.00004 0.00004 -2.67947 D80 0.44569 0.00000 0.00000 0.00003 0.00003 0.44572 D81 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D82 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D83 -3.12178 0.00000 0.00000 0.00000 0.00000 -3.12178 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95342 0.00000 0.00000 0.00002 0.00002 -2.95339 D86 0.18858 0.00000 0.00000 0.00003 0.00003 0.18861 D87 0.19852 0.00000 0.00000 0.00003 0.00003 0.19854 D88 -2.94267 0.00000 0.00000 0.00003 0.00003 -2.94264 D89 -3.13236 0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02159 0.00000 0.00000 0.00000 0.00000 0.02159 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12040 D93 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D94 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00686 -0.00000 0.00000 -0.00000 -0.00000 -0.00686 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12465 0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.479229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708182 5.250703 7.303231 2 9 0 -1.091582 8.017571 3.885306 3 9 0 3.926384 9.708360 4.030410 4 8 0 3.114417 5.636627 4.849317 5 1 0 3.289000 5.419103 3.911974 6 7 0 5.231290 7.470083 0.931257 7 7 0 4.367569 6.040628 2.442183 8 7 0 4.965538 7.083296 3.066955 9 7 0 2.060545 7.508338 8.471415 10 7 0 -0.517576 9.401967 15.385809 11 6 0 4.550914 6.321923 1.164563 12 6 0 5.469481 7.922522 2.151254 13 6 0 4.957411 7.164309 4.517619 14 6 0 3.556749 6.923807 5.050506 15 6 0 2.444255 8.031715 4.946917 16 6 0 1.085442 7.559583 4.605797 17 6 0 0.142518 8.435670 4.209774 18 6 0 0.383144 9.855077 4.364033 19 6 0 1.672116 10.260711 4.334359 20 6 0 2.684743 9.396689 4.460514 21 6 0 3.107347 7.546296 6.302356 22 6 0 2.326314 6.878699 7.363711 23 6 0 1.051781 5.472417 8.871435 24 6 0 1.337781 6.723933 9.342320 25 6 0 0.940418 7.282695 10.649312 26 6 0 0.404883 6.470854 11.657073 27 6 0 0.026043 7.010871 12.875455 28 6 0 0.185158 8.382435 13.105062 29 6 0 0.725667 9.203185 12.109237 30 6 0 1.098912 8.652071 10.893473 31 6 0 -0.203457 8.946394 14.366457 32 1 0 4.180947 5.675243 0.382380 33 1 0 5.988414 8.832176 2.413339 34 1 0 0.853043 6.506374 4.692719 35 1 0 -0.451477 10.488850 4.658628 36 1 0 3.749414 8.320774 6.709093 37 1 0 0.490950 4.681404 9.347201 38 1 0 0.290074 5.404082 11.500423 39 1 0 -0.386357 6.375159 13.650522 40 1 0 0.849508 10.264982 12.289331 41 1 0 1.517946 9.281400 10.117621 42 1 0 5.348638 8.135642 4.806456 43 1 0 5.602515 6.381379 4.924201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213104 0.000000 3 F 5.958396 5.297151 0.000000 4 O 2.854493 4.928351 4.231892 0.000000 5 H 3.745393 5.093354 4.337973 0.977961 0.000000 6 N 7.611832 7.000347 4.039482 4.816005 4.106542 7 N 5.596973 5.982745 4.021115 2.743702 1.926108 8 N 5.649319 6.183144 2.983127 2.948951 2.508859 9 N 2.566268 5.588168 5.295657 4.211121 5.163575 10 N 9.354949 11.597742 12.197859 11.763793 12.728005 11 C 6.849225 6.489640 4.480075 4.013796 3.155278 12 C 6.915840 6.787011 3.016885 4.248668 3.757890 13 C 4.688178 6.141514 2.787935 2.416705 2.489206 14 C 3.360245 4.915383 2.988472 1.375851 1.905801 15 C 3.718608 3.691797 2.418229 2.488993 2.934355 16 C 3.604841 2.338439 3.608222 2.806029 3.149399 17 C 4.707950 1.342792 3.996192 4.132292 4.369063 18 C 5.620932 2.404251 3.561935 5.048829 5.322239 19 C 5.823717 3.587667 2.340769 4.871095 5.121903 20 C 5.120929 4.061214 1.350482 3.804451 4.060445 21 C 2.868651 4.867775 3.241463 2.399626 3.204976 22 C 1.742446 5.007829 4.655975 2.913079 3.869324 23 C 1.714434 5.994439 7.045714 4.523148 5.440978 24 C 2.542732 6.111817 6.619974 4.952348 5.915952 25 C 3.989324 7.100764 7.655698 6.409037 7.374315 26 C 4.705666 8.064248 9.002689 7.374487 8.331318 27 C 6.080910 9.115115 10.036132 8.708932 9.670812 28 C 6.766727 9.314886 9.904755 9.180270 10.145346 29 C 6.299615 8.505358 8.704438 8.434032 9.385364 30 C 4.983007 7.369889 7.497466 7.048900 7.999368 31 C 8.197662 10.559640 11.156615 10.608431 11.573040 32 H 7.361588 6.749559 5.444167 4.592657 3.649550 33 H 7.420133 7.277129 2.763075 4.940180 4.602370 34 H 3.020388 2.591756 4.487404 2.427920 2.779498 35 H 6.252698 2.667392 4.491046 6.024618 6.344367 36 H 3.734296 5.612571 3.021930 3.326655 4.056544 37 H 2.446133 6.592929 8.083363 5.293958 6.157513 38 H 4.432942 8.168801 9.356851 7.229675 8.159555 39 H 6.777876 9.927452 11.056967 9.500635 10.452827 40 H 7.123308 8.913267 8.831012 9.050155 9.980670 41 H 4.919705 6.873766 6.560260 6.602130 7.520906 42 H 5.273488 6.506834 2.257985 3.352410 3.524456 43 H 4.701494 6.969029 3.831068 2.598249 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179796 6.620284 6.150433 0.000000 10 N 15.675322 14.237299 13.681920 7.618490 0.000000 11 C 1.354849 1.321005 2.090621 7.810224 15.408442 12 C 1.322811 2.200085 1.340435 7.192831 14.600927 13 C 3.609778 2.432695 1.452947 4.913521 12.373365 14 C 4.480036 2.870676 2.438155 3.779275 11.382438 15 C 4.920216 3.733264 3.284909 3.583746 10.937116 16 C 5.540606 4.214357 4.201194 3.987035 11.053176 17 C 6.129978 5.168333 5.137750 4.764489 11.237136 18 C 6.401302 5.841162 5.510310 5.019108 11.067799 19 C 5.660073 5.353027 4.748569 4.984141 11.298971 20 C 4.759451 4.262477 3.534943 4.476920 11.384944 21 C 5.776300 4.330834 3.759662 2.408745 9.954532 22 C 7.082732 5.393563 5.046729 1.301571 8.877424 23 C 9.192682 7.256211 7.183622 2.307076 7.767967 24 C 9.298502 7.566928 7.257408 1.377009 6.865710 25 C 10.624843 8.980259 8.586820 2.459438 5.389942 26 C 11.804058 10.040028 9.744988 3.737112 4.831752 27 C 13.037229 11.342107 10.982283 4.876704 3.509236 28 C 13.209745 11.690749 11.193900 5.074624 2.595205 29 C 12.175858 10.803571 10.209471 4.229439 3.510142 30 C 10.849857 9.430167 8.869399 2.845915 4.832852 31 C 14.567792 13.096796 12.564569 6.476514 1.159869 32 H 2.150799 2.100267 3.131316 8.560889 16.157582 33 H 2.150605 3.228112 2.128866 7.340366 14.523689 34 H 5.852041 4.199253 4.459660 4.091520 11.162671 35 H 7.436403 6.922609 6.593578 5.452619 10.782305 36 H 6.025199 4.877263 4.034288 2.572569 9.729419 37 H 10.053639 8.034608 8.076665 3.349953 7.730824 38 H 11.848681 9.954038 9.787906 4.091131 5.633082 39 H 13.947635 12.179433 11.880914 5.839056 3.491419 40 H 12.490690 11.277777 10.588534 4.862323 3.493120 41 H 10.072690 8.805413 8.150426 2.479548 5.649043 42 H 3.933689 3.307773 2.068831 4.963566 12.163008 43 H 4.155321 2.793137 2.085136 5.137929 12.490985 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537081 0.000000 14 C 4.056005 3.614089 1.517783 0.000000 15 C 4.654847 4.120637 2.693073 1.573478 0.000000 16 C 5.038193 5.037489 3.893091 2.590238 1.478392 17 C 5.759791 5.733878 4.989421 3.827471 2.450419 18 C 6.331674 5.873839 5.309213 4.374399 2.812932 19 C 5.818001 4.965184 4.518235 3.898672 2.437181 20 C 4.878532 3.906484 3.186189 2.687682 1.468869 21 C 5.475389 4.790915 2.598833 1.468530 1.585098 22 C 6.609711 6.175660 3.886449 2.620481 2.680344 23 C 8.506554 8.407135 6.088692 4.793839 4.887825 24 C 8.795541 8.379677 6.047594 4.835642 4.717429 25 C 10.194077 9.650843 7.331296 6.190364 5.944733 26 C 11.282930 10.868214 8.495775 7.333904 7.184811 27 C 12.573547 12.061120 9.705430 8.585062 8.351741 28 C 12.879482 12.170518 9.899617 8.852745 8.472417 29 C 11.946550 11.104291 8.927336 7.939538 7.458197 30 C 10.582892 9.801047 7.599538 6.570246 6.128321 31 C 14.275219 13.507099 11.260995 10.247778 9.827245 32 H 1.080222 3.136797 4.463229 4.872364 5.422551 33 H 3.150749 1.079561 2.876237 4.063190 4.429539 34 H 5.114309 5.456741 4.160454 2.759038 2.218837 35 H 7.388889 6.923201 6.350474 5.378567 3.808660 36 H 5.948077 4.887855 2.756669 2.177050 2.211845 37 H 9.280634 9.331252 7.031284 5.734900 5.865362 38 H 11.217272 10.980699 8.581491 7.387974 7.381964 39 H 13.426788 12.996858 10.610775 9.476781 9.301036 40 H 12.369664 11.384721 9.321403 8.419810 7.838479 41 H 9.905284 8.995787 6.904493 5.949001 5.399624 42 H 4.146001 2.666481 1.086265 2.176918 2.909634 43 H 3.904392 3.175225 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729347 2.348784 1.337110 0.000000 21 C 2.639429 3.736321 4.063109 3.647047 2.644793 22 C 3.099912 4.140102 4.651108 4.587260 3.859701 23 C 4.749006 5.598099 6.322299 6.625529 6.125578 24 C 4.816288 5.540914 5.958082 6.140053 5.726251 25 C 6.051592 6.590421 6.814135 7.020156 6.768519 26 C 7.167215 7.706595 8.040017 8.342124 8.096217 27 C 8.355277 8.782805 8.981166 9.285545 9.141775 28 C 8.586332 8.895550 8.866424 9.091985 9.055653 29 C 7.689764 7.958056 7.780133 7.903344 7.897998 30 C 6.381895 6.755247 6.677810 6.777777 6.667254 31 C 9.942584 10.175399 10.060730 10.290199 10.328222 32 H 5.565082 6.211104 6.909984 6.552777 5.720049 33 H 5.519556 6.128531 6.022506 4.935732 3.927320 34 H 1.082042 2.111934 3.397448 3.859320 3.429718 35 H 3.308401 2.183998 1.088598 2.160289 3.326851 36 H 3.478507 4.389704 4.380088 3.703766 2.710577 37 H 5.578373 6.372525 7.184044 7.592918 7.136270 38 H 7.267370 7.897207 8.411189 8.766377 8.440122 39 H 9.239919 9.677456 9.946902 10.301734 10.149756 40 H 8.149328 8.314173 7.949584 7.997393 8.087793 41 H 5.790675 6.124518 5.892424 5.867618 5.777332 42 H 4.306616 5.248784 5.273360 4.272658 2.967533 43 H 4.679048 5.877252 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423901 0.000000 24 C 3.612344 2.217215 1.367414 0.000000 25 C 4.864267 3.588745 2.539755 1.475920 0.000000 26 C 6.093676 4.721355 3.029048 2.508472 1.400524 27 C 7.279200 5.973947 4.410346 3.779687 2.421918 28 C 7.450848 6.309428 5.209879 4.270527 2.794738 29 C 6.491344 5.521351 4.950590 3.765263 2.421938 30 C 5.131755 4.136494 3.768429 2.486132 1.399973 31 C 8.829011 7.727455 6.621133 5.705848 4.230073 32 H 6.300759 7.323042 9.049689 9.458534 10.885532 33 H 5.007842 6.460126 8.795756 8.607197 9.783373 34 H 2.958759 3.073004 4.309319 4.679860 6.007604 35 H 4.901601 5.297810 6.721021 6.270009 6.935783 36 H 1.085128 2.129159 4.479519 3.911491 4.949080 37 H 4.931959 3.482944 1.080086 2.211125 2.943506 38 H 6.288562 4.840780 2.737964 2.738085 2.162527 39 H 8.220285 6.865576 5.071770 4.653483 3.404588 40 H 6.952192 6.157078 5.889959 4.632744 3.404698 41 H 4.482525 3.743054 4.034680 2.678467 2.147336 42 H 2.758338 4.153781 6.486895 6.217230 7.368777 43 H 3.079319 4.114855 6.092295 6.150209 7.438038 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386045 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916810 13.233444 13.607419 12.724170 11.350926 33 H 11.054333 12.178788 12.173454 11.038323 9.790421 34 H 6.978849 8.239880 8.644836 7.892639 6.566111 35 H 8.115163 8.935357 8.728375 7.651808 6.682122 36 H 6.252248 7.321432 7.322305 6.251660 4.964268 37 H 2.923191 4.253368 5.283244 5.303814 4.304274 38 H 1.084307 2.131243 3.384739 3.872155 3.401770 39 H 2.146872 1.083943 2.157154 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610644 9.731591 9.776978 8.708738 7.441683 43 H 8.506171 9.732201 10.013914 9.130771 7.814774 31 32 33 34 35 31 C 0.000000 32 H 15.015919 0.000000 33 H 13.462144 4.166288 0.000000 34 H 10.032502 5.508606 6.080869 0.000000 35 H 9.832732 7.931989 7.018411 4.190829 0.000000 36 H 8.640128 6.871124 4.871155 3.968221 5.152907 37 H 6.623087 9.745348 9.773917 5.012567 7.523118 38 H 4.583197 11.782330 11.260462 6.919308 8.556572 39 H 2.675307 14.049688 13.151004 9.044090 9.888420 40 H 2.676166 13.188619 11.224816 8.475593 7.744050 41 H 4.596527 10.717782 8.918679 6.129635 5.927661 42 H 11.084976 5.195143 2.573224 4.783077 6.261052 43 H 11.377381 4.811198 3.529837 4.756753 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551776 0.000000 38 H 6.590218 2.280128 0.000000 39 H 8.311044 4.707127 2.454277 0.000000 40 H 6.582436 6.321475 4.956178 4.302433 0.000000 41 H 4.185728 4.775796 4.295742 4.955199 2.475999 42 H 2.492352 7.493147 8.823813 10.686766 8.987195 43 H 3.221967 6.970003 8.510219 10.583728 9.587418 41 42 43 41 H 0.000000 42 H 6.647965 0.000000 43 H 7.215638 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252975 0.0642920 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3170782681 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2829472209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000006 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1989. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2247 2164. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1989. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 1804 1312. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001638 -0.000000253 0.000000105 2 9 -0.000000150 -0.000002467 -0.000000197 3 9 -0.000001101 0.000001160 -0.000000134 4 8 0.000001453 0.000000589 0.000000088 5 1 0.000001719 0.000000667 0.000000231 6 7 0.000000495 0.000001928 0.000000271 7 7 0.000001235 0.000001153 0.000000195 8 7 0.000000758 0.000001839 0.000000197 9 7 0.000000161 0.000000059 0.000000031 10 7 -0.000001699 -0.000001470 -0.000000154 11 6 0.000001263 0.000001522 0.000000145 12 6 -0.000000205 0.000002372 -0.000000196 13 6 0.000000435 0.000001894 0.000000212 14 6 0.000000652 0.000001144 0.000000301 15 6 -0.000000348 -0.000000259 -0.000000129 16 6 0.000000250 -0.000000909 -0.000000029 17 6 -0.000000490 -0.000001656 -0.000000163 18 6 -0.000001545 -0.000001202 -0.000000227 19 6 -0.000002039 -0.000000396 -0.000000175 20 6 -0.000001272 0.000000013 0.000000221 21 6 -0.000000009 0.000000742 -0.000000057 22 6 0.000000530 0.000000157 -0.000000006 23 6 0.000001253 -0.000000842 0.000000045 24 6 0.000000569 -0.000000488 0.000000016 25 6 -0.000000029 -0.000000795 -0.000000047 26 6 0.000000514 -0.000001156 0.000000043 27 6 0.000000043 -0.000001459 -0.000000125 28 6 -0.000000854 -0.000000978 -0.000000064 29 6 -0.000001293 -0.000000685 -0.000000247 30 6 -0.000000959 -0.000000350 -0.000000059 31 6 -0.000001381 -0.000001419 -0.000000293 32 1 0.000001735 0.000001122 0.000000288 33 1 -0.000000683 0.000002434 0.000000145 34 1 0.000000947 -0.000000963 -0.000000024 35 1 -0.000001948 -0.000002092 -0.000000292 36 1 -0.000000564 0.000001077 0.000000030 37 1 0.000001972 -0.000001041 0.000000063 38 1 0.000001305 -0.000001036 0.000000010 39 1 0.000000512 -0.000001501 -0.000000100 40 1 -0.000002138 -0.000000702 -0.000000198 41 1 -0.000001352 -0.000000324 -0.000000065 42 1 -0.000000249 0.000002140 0.000000126 43 1 0.000000872 0.000002431 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002467 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000093 Search for a local minimum. Step number 76 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 76 DE= 6.87D-11 DEPred=-2.48D-11 R=-2.77D+00 Trust test=-2.77D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00147 0.00173 0.00283 0.00957 0.01113 Eigenvalues --- 0.01241 0.01494 0.01525 0.01583 0.01804 Eigenvalues --- 0.01881 0.01915 0.01979 0.02050 0.02094 Eigenvalues --- 0.02098 0.02150 0.02159 0.02162 0.02194 Eigenvalues --- 0.02205 0.02212 0.02224 0.02259 0.02378 Eigenvalues --- 0.02461 0.02510 0.02538 0.02602 0.02676 Eigenvalues --- 0.02820 0.03329 0.05005 0.05315 0.05428 Eigenvalues --- 0.05729 0.05971 0.06563 0.06994 0.07315 Eigenvalues --- 0.07656 0.08311 0.09141 0.10048 0.12166 Eigenvalues --- 0.13023 0.15181 0.15828 0.15901 0.15968 Eigenvalues --- 0.16001 0.16004 0.16011 0.16037 0.16123 Eigenvalues --- 0.16740 0.17785 0.18522 0.20103 0.20807 Eigenvalues --- 0.22014 0.22448 0.22835 0.22960 0.23826 Eigenvalues --- 0.23954 0.24420 0.24517 0.24691 0.24954 Eigenvalues --- 0.25009 0.25252 0.25652 0.26006 0.27992 Eigenvalues --- 0.28854 0.30181 0.30568 0.30876 0.32323 Eigenvalues --- 0.33062 0.33406 0.34413 0.34760 0.35004 Eigenvalues --- 0.35116 0.35154 0.35254 0.35346 0.35416 Eigenvalues --- 0.35434 0.35452 0.35608 0.35663 0.35784 Eigenvalues --- 0.35990 0.36127 0.36610 0.40543 0.41089 Eigenvalues --- 0.42226 0.42544 0.44248 0.45822 0.46627 Eigenvalues --- 0.46800 0.47921 0.48386 0.49079 0.50529 Eigenvalues --- 0.50886 0.51250 0.51908 0.52455 0.53285 Eigenvalues --- 0.55123 0.56661 0.56852 0.58252 0.61183 Eigenvalues --- 0.64562 0.68144 1.28515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.97051941D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37329 0.62671 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53305 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 -0.00000 0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 -0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 0.00000 2.52677 R32 2.79154 -0.00000 -0.00000 0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 -0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 0.00000 2.58404 R35 2.04107 -0.00000 -0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 -0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 -0.00000 0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 -0.00000 0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 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0.00000 2.11846 A59 2.08780 -0.00000 -0.00000 0.00000 -0.00000 2.08780 A60 2.07693 0.00000 -0.00000 0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 -0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 -0.00000 0.00000 2.10230 A63 2.07322 0.00000 -0.00000 0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 -0.00000 0.00000 -0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A68 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 -0.00000 0.00000 -0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 0.00000 -0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 -0.00000 0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 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-0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 -3.13898 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 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=-4.908120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708147 5.250719 7.303218 2 9 0 -1.091583 8.017548 3.885266 3 9 0 3.926371 9.708367 4.030405 4 8 0 3.114422 5.636631 4.849323 5 1 0 3.289017 5.419101 3.911984 6 7 0 5.231300 7.470080 0.931267 7 7 0 4.367596 6.040620 2.442198 8 7 0 4.965547 7.083301 3.066966 9 7 0 2.060538 7.508343 8.471416 10 7 0 -0.517530 9.401953 15.385835 11 6 0 4.550940 6.321911 1.164577 12 6 0 5.469479 7.922529 2.151262 13 6 0 4.957410 7.164323 4.517629 14 6 0 3.556745 6.923814 5.050509 15 6 0 2.444245 8.031714 4.946906 16 6 0 1.085438 7.559574 4.605776 17 6 0 0.142512 8.435655 4.209744 18 6 0 0.383127 9.855064 4.364004 19 6 0 1.672097 10.260705 4.334340 20 6 0 2.684728 9.396689 4.460503 21 6 0 3.107330 7.546306 6.302352 22 6 0 2.326296 6.878709 7.363707 23 6 0 1.051752 5.472430 8.871425 24 6 0 1.337768 6.723940 9.342317 25 6 0 0.940416 7.282697 10.649315 26 6 0 0.404862 6.470857 11.657067 27 6 0 0.026034 7.010870 12.875455 28 6 0 0.185180 8.382429 13.105077 29 6 0 0.725708 9.203177 12.109260 30 6 0 1.098940 8.652067 10.893491 31 6 0 -0.203422 8.946383 14.366477 32 1 0 4.180986 5.675221 0.382397 33 1 0 5.988399 8.832192 2.413345 34 1 0 0.853045 6.506363 4.692695 35 1 0 -0.451500 10.488831 4.658592 36 1 0 3.749389 8.320790 6.709091 37 1 0 0.490915 4.681420 9.347187 38 1 0 0.290029 5.404090 11.500406 39 1 0 -0.386381 6.375159 13.650515 40 1 0 0.849574 10.264970 12.289366 41 1 0 1.517989 9.281395 10.117646 42 1 0 5.348629 8.135659 4.806464 43 1 0 5.602515 6.381399 4.924221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213082 0.000000 3 F 5.958392 5.297150 0.000000 4 O 2.854494 4.928351 4.231893 0.000000 5 H 3.745393 5.093358 4.337977 0.977960 0.000000 6 N 7.611828 7.000335 4.039484 4.816002 4.106538 7 N 5.596974 5.982752 4.021125 2.743702 1.926107 8 N 5.649322 6.183143 2.983132 2.948951 2.508858 9 N 2.566268 5.588195 5.295659 4.211120 5.163575 10 N 9.354949 11.597809 12.197865 11.763792 12.728006 11 C 6.849221 6.489639 4.480083 4.013794 3.155275 12 C 6.915839 6.786998 3.016883 4.248665 3.757887 13 C 4.688186 6.141514 2.787936 2.416706 2.489205 14 C 3.360247 4.915384 2.988473 1.375851 1.905801 15 C 3.718599 3.691797 2.418229 2.488992 2.934357 16 C 3.604826 2.338439 3.608221 2.806029 3.149401 17 C 4.707931 1.342792 3.996192 4.132293 4.369067 18 C 5.620912 2.404251 3.561935 5.048829 5.322244 19 C 5.823701 3.587667 2.340769 4.871095 5.121908 20 C 5.120918 4.061213 1.350482 3.804452 4.060448 21 C 2.868652 4.867777 3.241462 2.399625 3.204976 22 C 1.742446 5.007834 4.655975 2.913078 3.869324 23 C 1.714434 5.994438 7.045712 4.523149 5.440979 24 C 2.542732 6.111839 6.619976 4.952347 5.915953 25 C 3.989324 7.100801 7.655701 6.409036 7.374316 26 C 4.705666 8.064272 9.002692 7.374485 8.331317 27 C 6.080910 9.115150 10.036136 8.708930 9.670812 28 C 6.766727 9.314943 9.904760 9.180269 10.145347 29 C 6.299615 8.505430 8.704444 8.434032 9.385367 30 C 4.983007 7.369954 7.497471 7.048900 7.999371 31 C 8.197662 10.559704 11.156621 10.608429 11.573041 32 H 7.361583 6.749561 5.444177 4.592655 3.649547 33 H 7.420132 7.277111 2.763065 4.940177 4.602366 34 H 3.020376 2.591756 4.487403 2.427919 2.779497 35 H 6.252674 2.667391 4.491046 6.024618 6.344371 36 H 3.734299 5.612571 3.021928 3.326654 4.056544 37 H 2.446133 6.592923 8.083361 5.293959 6.157514 38 H 4.432942 8.168805 9.356853 7.229674 8.159553 39 H 6.777875 9.927479 11.056971 9.500633 10.452826 40 H 7.123309 8.913355 8.831020 9.050155 9.980674 41 H 4.919706 6.873844 6.560267 6.602130 7.520910 42 H 5.273496 6.506834 2.257985 3.352411 3.524455 43 H 4.701507 6.969029 3.831068 2.598249 2.702391 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179795 6.620286 6.150432 0.000000 10 N 15.675322 14.237300 13.681915 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810225 15.408446 12 C 1.322811 2.200085 1.340435 7.192828 14.600920 13 C 3.609778 2.432694 1.452947 4.913516 12.373352 14 C 4.480033 2.870678 2.438155 3.779274 11.382436 15 C 4.920210 3.733268 3.284908 3.583757 10.937134 16 C 5.540595 4.214362 4.201192 3.987056 11.053214 17 C 6.129969 5.168341 5.137750 4.764512 11.237187 18 C 6.401298 5.841173 5.510313 5.019127 11.067847 19 C 5.660072 5.353039 4.748573 4.984153 11.299003 20 C 4.759449 4.262487 3.534946 4.476928 11.384962 21 C 5.776298 4.330837 3.759663 2.408745 9.954531 22 C 7.082729 5.393565 5.046729 1.301571 8.877423 23 C 9.192679 7.256212 7.183623 2.307076 7.767968 24 C 9.298500 7.566930 7.257407 1.377009 6.865710 25 C 10.624841 8.980260 8.586818 2.459438 5.389941 26 C 11.804056 10.040028 9.744987 3.737113 4.831752 27 C 13.037228 11.342107 10.982281 4.876705 3.509236 28 C 13.209745 11.690750 11.193896 5.074624 2.595204 29 C 12.175858 10.803573 10.209466 4.229438 3.510141 30 C 10.849857 9.430170 8.869395 2.845914 4.832852 31 C 14.567792 13.096797 12.564564 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560891 16.157590 33 H 2.150605 3.228112 2.128866 7.340361 14.523678 34 H 5.852026 4.199252 4.459655 4.091544 11.162712 35 H 7.436399 6.922620 6.593581 5.452638 10.782365 36 H 6.025199 4.877266 4.034289 2.572562 9.729409 37 H 10.053636 8.034610 8.076666 3.349953 7.730825 38 H 11.848679 9.954037 9.787907 4.091133 5.633081 39 H 13.947633 12.179432 11.880913 5.839057 3.491420 40 H 12.490691 11.277780 10.588527 4.862322 3.493120 41 H 10.072691 8.805417 8.150421 2.479545 5.649043 42 H 3.933690 3.307774 2.068831 4.963561 12.162993 43 H 4.155323 2.793133 2.085135 5.137918 12.490959 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614086 1.517783 0.000000 15 C 4.654847 4.120629 2.693073 1.573478 0.000000 16 C 5.038190 5.037478 3.893091 2.590238 1.478392 17 C 5.759792 5.733867 4.989421 3.827472 2.450419 18 C 6.331679 5.873831 5.309213 4.374399 2.812932 19 C 5.818009 4.965179 4.518236 3.898671 2.437181 20 C 4.878538 3.906479 3.186189 2.687681 1.468869 21 C 5.475389 4.790912 2.598834 1.468530 1.585098 22 C 6.609710 6.175657 3.886449 2.620481 2.680347 23 C 8.506553 8.407133 6.088694 4.793841 4.887824 24 C 8.795541 8.379674 6.047591 4.835642 4.717436 25 C 10.194079 9.650839 7.331290 6.190364 5.944745 26 C 11.282929 10.868212 8.495773 7.333904 7.184819 27 C 12.573548 12.061117 9.705424 8.585062 8.351752 28 C 12.879485 12.170513 9.899606 8.852744 8.472433 29 C 11.946555 11.104285 8.927322 7.939536 7.458218 30 C 10.582896 9.801041 7.599525 6.570244 6.128340 31 C 14.275223 13.507093 11.260983 10.247776 9.827262 32 H 1.080222 3.136797 4.463228 4.872364 5.422552 33 H 3.150749 1.079561 2.876238 4.063186 4.429529 34 H 5.114300 5.456727 4.160453 2.759038 2.218837 35 H 7.388895 6.923193 6.350475 5.378566 3.808660 36 H 5.948078 4.887855 2.756671 2.177050 2.211845 37 H 9.280632 9.331250 7.031288 5.734901 5.865360 38 H 11.217269 10.980699 8.581494 7.387975 7.381966 39 H 13.426787 12.996856 10.610771 9.476780 9.301044 40 H 12.369671 11.384714 9.321385 8.419807 7.838503 41 H 9.905290 8.995780 6.904476 5.948999 5.399648 42 H 4.146002 2.666482 1.086265 2.176918 2.909634 43 H 3.904391 3.175229 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639431 3.736322 4.063107 3.647044 2.644791 22 C 3.099917 4.140106 4.651109 4.587258 3.859701 23 C 4.749007 5.598097 6.322293 6.625523 6.125574 24 C 4.816304 5.540931 5.958094 6.140059 5.726256 25 C 6.051616 6.590450 6.814160 7.020171 6.768529 26 C 7.167231 7.706612 8.040031 8.342132 8.096223 27 C 8.355298 8.782831 8.981189 9.285559 9.141784 28 C 8.586366 8.895594 8.866465 9.092012 9.055668 29 C 7.689806 7.958113 7.780187 7.903379 7.898019 30 C 6.381934 6.755299 6.677859 6.777809 6.667273 31 C 9.942620 10.175448 10.060776 10.290229 10.328239 32 H 5.565081 6.211108 6.909993 6.552789 5.720057 33 H 5.519541 6.128515 6.022492 4.935720 3.927309 34 H 1.082042 2.111934 3.397449 3.859320 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478508 4.389703 4.380086 3.703762 2.710574 37 H 5.578370 6.372518 7.184033 7.592908 7.136264 38 H 7.267374 7.897208 8.411188 8.766375 8.440123 39 H 9.239935 9.677475 9.946918 10.301744 10.149762 40 H 8.149378 8.314242 7.949652 7.997438 8.087819 41 H 5.790724 6.124583 5.892487 5.867660 5.777356 42 H 4.306616 5.248783 5.273360 4.272658 2.967533 43 H 4.679048 5.877252 6.294617 5.553842 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612344 2.217215 1.367414 0.000000 25 C 4.864267 3.588745 2.539755 1.475920 0.000000 26 C 6.093677 4.721356 3.029047 2.508472 1.400524 27 C 7.279201 5.973947 4.410346 3.779687 2.421918 28 C 7.450847 6.309428 5.209879 4.270527 2.794738 29 C 6.491342 5.521351 4.950591 3.765263 2.421938 30 C 5.131754 4.136494 3.768430 2.486132 1.399973 31 C 8.829010 7.727454 6.621133 5.705848 4.230072 32 H 6.300759 7.323042 9.049687 9.458535 10.885535 33 H 5.007838 6.460122 8.795754 8.607193 9.783367 34 H 2.958763 3.073013 4.309325 4.679880 6.007632 35 H 4.901599 5.297809 6.721012 6.270021 6.935811 36 H 1.085128 2.129158 4.479519 3.911487 4.949074 37 H 4.931959 3.482944 1.080086 2.211125 2.943507 38 H 6.288564 4.840782 2.737962 2.738085 2.162528 39 H 8.220286 6.865576 5.071769 4.653483 3.404588 40 H 6.952189 6.157077 5.889960 4.632744 3.404698 41 H 4.482522 3.743052 4.034681 2.678467 2.147337 42 H 2.758339 4.153782 6.486898 6.217228 7.368771 43 H 3.079319 4.114854 6.092298 6.150202 7.438025 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720099 2.453977 1.435335 2.454436 3.720807 32 H 11.916809 13.233446 13.607425 12.724179 11.350935 33 H 11.054329 12.178783 12.173445 11.038312 9.790410 34 H 6.978868 8.239905 8.644873 7.892684 6.566154 35 H 8.115178 8.935384 8.728424 7.651874 6.682180 36 H 6.252246 7.321428 7.322296 6.251646 4.964255 37 H 2.923189 4.253367 5.283245 5.303816 4.304276 38 H 1.084307 2.131243 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157154 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610642 9.731587 9.776966 8.708721 7.441668 43 H 8.506164 9.732189 10.013893 9.130743 7.814750 31 32 33 34 35 31 C 0.000000 32 H 15.015926 0.000000 33 H 13.462135 4.166288 0.000000 34 H 10.032541 5.508599 6.080853 0.000000 35 H 9.832788 7.931999 7.018397 4.190829 0.000000 36 H 8.640119 6.871126 4.871153 3.968224 5.152904 37 H 6.623087 9.745344 9.773915 5.012569 7.523104 38 H 4.583197 11.782326 11.260462 6.919315 8.556569 39 H 2.675307 14.049687 13.151001 9.044110 9.888438 40 H 2.676166 13.188632 11.224802 8.475644 7.744135 41 H 4.596527 10.717794 8.918666 6.129685 5.927736 42 H 11.084962 5.195144 2.573225 4.783076 6.261053 43 H 11.377358 4.811195 3.529843 4.756752 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590221 2.280123 0.000000 39 H 8.311043 4.707125 2.454276 0.000000 40 H 6.582419 6.321478 4.956178 4.302434 0.000000 41 H 4.185708 4.775799 4.295743 4.955199 2.475998 42 H 2.492354 7.493151 8.823818 10.686764 8.987173 43 H 3.221968 6.970009 8.510221 10.583720 9.587385 41 42 43 41 H 0.000000 42 H 6.647944 0.000000 43 H 7.215608 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252967 0.0642919 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3165272171 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2823961835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000010 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1232. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3335 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2253 2162. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001715 -0.000000343 0.000000123 2 9 -0.000000083 -0.000002475 -0.000000142 3 9 -0.000001452 0.000001078 -0.000000012 4 8 0.000001494 0.000000495 0.000000136 5 1 0.000001687 0.000000691 0.000000180 6 7 0.000000409 0.000001906 0.000000162 7 7 0.000001254 0.000001423 0.000000238 8 7 0.000000578 0.000001789 0.000000109 9 7 -0.000000110 0.000000039 0.000000048 10 7 -0.000001725 -0.000001550 -0.000000364 11 6 0.000001184 0.000001469 0.000000155 12 6 0.000000033 0.000002119 0.000000184 13 6 0.000000461 0.000001881 0.000000144 14 6 0.000000667 0.000000992 0.000000087 15 6 -0.000000140 0.000000096 0.000000007 16 6 0.000000115 -0.000000936 -0.000000068 17 6 -0.000000645 -0.000001586 -0.000000192 18 6 -0.000001428 -0.000001369 -0.000000198 19 6 -0.000001749 -0.000000613 -0.000000124 20 6 -0.000001191 0.000000423 -0.000000146 21 6 -0.000000007 0.000000666 0.000000055 22 6 0.000000508 0.000000100 0.000000032 23 6 0.000001450 -0.000000675 0.000000092 24 6 0.000000503 -0.000000486 0.000000001 25 6 0.000000042 -0.000000697 -0.000000048 26 6 0.000000645 -0.000001028 -0.000000075 27 6 0.000000132 -0.000001502 -0.000000135 28 6 -0.000000852 -0.000001182 -0.000000293 29 6 -0.000001371 -0.000000638 -0.000000376 30 6 -0.000000993 -0.000000615 -0.000000158 31 6 -0.000001484 -0.000001120 0.000000317 32 1 0.000001682 0.000001137 0.000000198 33 1 -0.000000646 0.000002504 0.000000116 34 1 0.000000889 -0.000001096 0.000000004 35 1 -0.000002006 -0.000001999 -0.000000263 36 1 -0.000000510 0.000001143 0.000000038 37 1 0.000001996 -0.000001075 0.000000056 38 1 0.000001395 -0.000001106 0.000000047 39 1 0.000000558 -0.000001509 -0.000000011 40 1 -0.000002256 -0.000000628 -0.000000191 41 1 -0.000001423 -0.000000300 -0.000000104 42 1 -0.000000285 0.000002193 0.000000135 43 1 0.000000959 0.000002386 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002504 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000088 Search for a local minimum. Step number 77 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 77 DE= -6.68D-11 DEPred=-4.91D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00162 0.00194 0.00519 0.00960 0.01095 Eigenvalues --- 0.01224 0.01497 0.01520 0.01582 0.01806 Eigenvalues --- 0.01881 0.01919 0.01952 0.02039 0.02095 Eigenvalues --- 0.02098 0.02145 0.02155 0.02162 0.02194 Eigenvalues --- 0.02205 0.02213 0.02227 0.02253 0.02359 Eigenvalues --- 0.02470 0.02517 0.02550 0.02594 0.02687 Eigenvalues --- 0.02873 0.03341 0.04710 0.05324 0.05430 Eigenvalues --- 0.05642 0.05862 0.06529 0.06777 0.07299 Eigenvalues --- 0.07593 0.08303 0.09088 0.09943 0.12167 Eigenvalues --- 0.13100 0.14739 0.15796 0.15871 0.15950 Eigenvalues --- 0.15996 0.16002 0.16010 0.16029 0.16116 Eigenvalues --- 0.16665 0.17701 0.18480 0.20139 0.20828 Eigenvalues --- 0.22001 0.22131 0.22859 0.22959 0.23843 Eigenvalues --- 0.23943 0.24404 0.24483 0.24536 0.24957 Eigenvalues --- 0.25014 0.25252 0.25671 0.26005 0.27953 Eigenvalues --- 0.28978 0.29704 0.30371 0.30798 0.32275 Eigenvalues --- 0.33212 0.33601 0.34306 0.34726 0.34981 Eigenvalues --- 0.35083 0.35154 0.35247 0.35349 0.35418 Eigenvalues --- 0.35427 0.35449 0.35616 0.35700 0.35783 Eigenvalues --- 0.35990 0.36154 0.36744 0.40381 0.40919 Eigenvalues --- 0.42189 0.42546 0.44147 0.45825 0.46558 Eigenvalues --- 0.46639 0.47841 0.48465 0.48831 0.50418 Eigenvalues --- 0.50549 0.51079 0.51842 0.52404 0.53281 Eigenvalues --- 0.55110 0.56616 0.56853 0.58130 0.61179 Eigenvalues --- 0.64559 0.68498 1.28364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.69871228D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52631 0.47369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 -0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 -0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R12 2.74567 0.00000 -0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 -0.00000 0.00000 -0.00000 2.45961 R14 2.60217 0.00000 -0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 -0.00000 0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73613 0.00000 -0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 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1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 -0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 -0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 -0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 -0.00000 0.00000 -0.00000 2.00061 A10 2.15871 0.00000 -0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 -0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 -0.00000 0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 -0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 -0.00000 0.00000 0.00000 1.96135 A19 1.87610 -0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 -0.00000 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-0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13898 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.222794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708162 5.250713 7.303223 2 9 0 -1.091586 8.017557 3.885288 3 9 0 3.926372 9.708362 4.030398 4 8 0 3.114420 5.636630 4.849321 5 1 0 3.289008 5.419103 3.911980 6 7 0 5.231303 7.470079 0.931263 7 7 0 4.367581 6.040627 2.442191 8 7 0 4.965544 7.083299 3.066961 9 7 0 2.060541 7.508342 8.471415 10 7 0 -0.517550 9.401959 15.385824 11 6 0 4.550929 6.321918 1.164571 12 6 0 5.469487 7.922523 2.151259 13 6 0 4.957410 7.164318 4.517625 14 6 0 3.556747 6.923812 5.050507 15 6 0 2.444249 8.031713 4.946909 16 6 0 1.085439 7.559577 4.605784 17 6 0 0.142512 8.435660 4.209760 18 6 0 0.383132 9.855069 4.364021 19 6 0 1.672103 10.260706 4.334350 20 6 0 2.684733 9.396688 4.460505 21 6 0 3.107337 7.546302 6.302353 22 6 0 2.326304 6.878706 7.363708 23 6 0 1.051764 5.472425 8.871429 24 6 0 1.337773 6.723938 9.342318 25 6 0 0.940417 7.282697 10.649313 26 6 0 0.404871 6.470856 11.657069 27 6 0 0.026038 7.010870 12.875455 28 6 0 0.185170 8.382432 13.105070 29 6 0 0.725691 9.203181 12.109250 30 6 0 1.098929 8.652069 10.893484 31 6 0 -0.203438 8.946388 14.366469 32 1 0 4.180967 5.675234 0.382389 33 1 0 5.988418 8.832179 2.413343 34 1 0 0.853044 6.506366 4.692703 35 1 0 -0.451492 10.488837 4.658617 36 1 0 3.749398 8.320785 6.709091 37 1 0 0.490930 4.681414 9.347193 38 1 0 0.290048 5.404087 11.500413 39 1 0 -0.386371 6.375159 13.650517 40 1 0 0.849546 10.264975 12.289352 41 1 0 1.517972 9.281397 10.117636 42 1 0 5.348632 8.135653 4.806461 43 1 0 5.602515 6.381392 4.924213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213088 0.000000 3 F 5.958396 5.297148 0.000000 4 O 2.854493 4.928353 4.231892 0.000000 5 H 3.745392 5.093357 4.337973 0.977960 0.000000 6 N 7.611832 7.000351 4.039480 4.816005 4.106542 7 N 5.596973 5.982748 4.021113 2.743701 1.926107 8 N 5.649321 6.183148 2.983127 2.948952 2.508860 9 N 2.566268 5.588181 5.295663 4.211120 5.163574 10 N 9.354949 11.597776 12.197870 11.763792 12.728006 11 C 6.849223 6.489643 4.480072 4.013796 3.155278 12 C 6.915842 6.787014 3.016884 4.248669 3.757890 13 C 4.688183 6.141516 2.787937 2.416706 2.489206 14 C 3.360246 4.915385 2.988473 1.375851 1.905801 15 C 3.718602 3.691797 2.418230 2.488992 2.934354 16 C 3.604831 2.338439 3.608220 2.806029 3.149398 17 C 4.707936 1.342792 3.996191 4.132294 4.369065 18 C 5.620916 2.404251 3.561935 5.048830 5.322241 19 C 5.823705 3.587666 2.340770 4.871094 5.121904 20 C 5.120922 4.061214 1.350482 3.804451 4.060445 21 C 2.868652 4.867775 3.241466 2.399626 3.204975 22 C 1.742446 5.007829 4.655978 2.913078 3.869324 23 C 1.714434 5.994435 7.045716 4.523148 5.440978 24 C 2.542732 6.111826 6.619980 4.952347 5.915952 25 C 3.989324 7.100781 7.655705 6.409036 7.374315 26 C 4.705666 8.064257 9.002696 7.374485 8.331317 27 C 6.080910 9.115130 10.036140 8.708931 9.670811 28 C 6.766727 9.314914 9.904765 9.180269 10.145346 29 C 6.299615 8.505395 8.704448 8.434032 9.385365 30 C 4.983007 7.369923 7.497475 7.048900 7.999370 31 C 8.197662 10.559672 11.156626 10.608430 11.573040 32 H 7.361585 6.749562 5.444163 4.592656 3.649549 33 H 7.420136 7.277134 2.763077 4.940181 4.602371 34 H 3.020381 2.591757 4.487402 2.427919 2.779495 35 H 6.252678 2.667392 4.491046 6.024617 6.344369 36 H 3.734298 5.612569 3.021934 3.326655 4.056544 37 H 2.446133 6.592921 8.083365 5.293958 6.157513 38 H 4.432942 8.168798 9.356857 7.229674 8.159553 39 H 6.777875 9.927462 11.056975 9.500633 10.452826 40 H 7.123309 8.913314 8.831024 9.050155 9.980672 41 H 4.919706 6.873808 6.560271 6.602130 7.520908 42 H 5.273493 6.506836 2.257988 3.352411 3.524456 43 H 4.701501 6.969031 3.831070 2.598249 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179798 6.620284 6.150433 0.000000 10 N 15.675325 14.237299 13.681918 7.618490 0.000000 11 C 1.354849 1.321005 2.090621 7.810225 15.408445 12 C 1.322811 2.200085 1.340435 7.192832 14.600926 13 C 3.609778 2.432695 1.452947 4.913518 12.373358 14 C 4.480036 2.870676 2.438155 3.779275 11.382437 15 C 4.920216 3.733262 3.284908 3.583754 10.937128 16 C 5.540605 4.214356 4.201194 3.987048 11.053198 17 C 6.129983 5.168335 5.137753 4.764500 11.237162 18 C 6.401310 5.841167 5.510315 5.019115 11.067821 19 C 5.660080 5.353030 4.748573 4.984145 11.298987 20 C 4.759453 4.262477 3.534945 4.476926 11.384956 21 C 5.776301 4.330834 3.759663 2.408745 9.954532 22 C 7.082732 5.393562 5.046730 1.301571 8.877424 23 C 9.192683 7.256211 7.183623 2.307076 7.767968 24 C 9.298503 7.566928 7.257408 1.377009 6.865711 25 C 10.624845 8.980258 8.586819 2.459438 5.389942 26 C 11.804060 10.040027 9.744988 3.737113 4.831753 27 C 13.037231 11.342106 10.982282 4.876705 3.509237 28 C 13.209748 11.690748 11.193898 5.074624 2.595205 29 C 12.175861 10.803571 10.209468 4.229438 3.510142 30 C 10.849860 9.430167 8.869397 2.845914 4.832852 31 C 14.567795 13.096795 12.564567 6.476514 1.159869 32 H 2.150799 2.100267 3.131315 8.560890 16.157586 33 H 2.150605 3.228112 2.128866 7.340367 14.523688 34 H 5.852036 4.199248 4.459657 4.091536 11.162697 35 H 7.436413 6.922613 6.593583 5.452622 10.782329 36 H 6.025200 4.877264 4.034289 2.572565 9.729413 37 H 10.053640 8.034608 8.076666 3.349953 7.730824 38 H 11.848682 9.954036 9.787907 4.091132 5.633082 39 H 13.947636 12.179431 11.880914 5.839057 3.491420 40 H 12.490694 11.277777 10.588531 4.862322 3.493120 41 H 10.072694 8.805414 8.150423 2.479546 5.649043 42 H 3.933690 3.307773 2.068831 4.963563 12.162999 43 H 4.155321 2.793137 2.085136 5.137922 12.490970 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614089 1.517783 0.000000 15 C 4.654846 4.120637 2.693072 1.573477 0.000000 16 C 5.038191 5.037490 3.893091 2.590239 1.478392 17 C 5.759794 5.733882 4.989422 3.827472 2.450419 18 C 6.331680 5.873845 5.309214 4.374398 2.812932 19 C 5.818006 4.965190 4.518236 3.898670 2.437180 20 C 4.878533 3.906487 3.186189 2.687681 1.468869 21 C 5.475389 4.790916 2.598834 1.468531 1.585098 22 C 6.609711 6.175661 3.886449 2.620481 2.680346 23 C 8.506554 8.407137 6.088693 4.793840 4.887824 24 C 8.795541 8.379678 6.047592 4.835642 4.717434 25 C 10.194078 9.650843 7.331292 6.190364 5.944741 26 C 11.282930 10.868215 8.495774 7.333904 7.184816 27 C 12.573548 12.061121 9.705427 8.585062 8.351748 28 C 12.879484 12.170518 9.899611 8.852745 8.472428 29 C 11.946553 11.104291 8.927328 7.939537 7.458211 30 C 10.582895 9.801046 7.599530 6.570245 6.128334 31 C 14.275222 13.507099 11.260988 10.247777 9.827257 32 H 1.080222 3.136796 4.463229 4.872363 5.422548 33 H 3.150749 1.079561 2.876237 4.063192 4.429541 34 H 5.114303 5.456738 4.160453 2.759038 2.218837 35 H 7.388897 6.923208 6.350475 5.378565 3.808659 36 H 5.948077 4.887857 2.756670 2.177050 2.211846 37 H 9.280633 9.331253 7.031286 5.734901 5.865361 38 H 11.217270 10.980701 8.581492 7.387974 7.381965 39 H 13.426788 12.996860 10.610773 9.476781 9.301042 40 H 12.369668 11.384721 9.321393 8.419809 7.838495 41 H 9.905288 8.995786 6.904483 5.949000 5.399640 42 H 4.146001 2.666482 1.086265 2.176918 2.909634 43 H 3.904392 3.175225 1.092908 2.120221 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384526 1.351617 0.000000 20 C 2.440046 2.729347 2.348784 1.337109 0.000000 21 C 2.639430 3.736320 4.063105 3.647042 2.644792 22 C 3.099915 4.140102 4.651105 4.587256 3.859701 23 C 4.749006 5.598094 6.322291 6.625522 6.125575 24 C 4.816297 5.540920 5.958084 6.140053 5.726255 25 C 6.051606 6.590434 6.814144 7.020161 6.768526 26 C 7.167224 7.706601 8.040020 8.342125 8.096221 27 C 8.355289 8.782816 8.981174 9.285550 9.141781 28 C 8.586352 8.895572 8.866442 9.091998 9.055663 29 C 7.689789 7.958086 7.780159 7.903362 7.898012 30 C 6.381918 6.755274 6.677833 6.777793 6.667266 31 C 9.942606 10.175424 10.060752 10.290213 10.328234 32 H 5.565080 6.211106 6.909990 6.552782 5.720050 33 H 5.519557 6.128536 6.022514 4.935740 3.927324 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478508 4.389702 4.380083 3.703761 2.710575 37 H 5.578370 6.372517 7.184032 7.592909 7.136266 38 H 7.267371 7.897204 8.411182 8.766372 8.440123 39 H 9.239928 9.677463 9.946905 10.301736 10.149761 40 H 8.149358 8.314210 7.949618 7.997417 8.087810 41 H 5.790704 6.124554 5.892456 5.867640 5.777348 42 H 4.306617 5.248785 5.273361 4.272658 2.967534 43 H 4.679048 5.877252 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612344 2.217215 1.367414 0.000000 25 C 4.864267 3.588745 2.539755 1.475920 0.000000 26 C 6.093677 4.721355 3.029047 2.508472 1.400524 27 C 7.279201 5.973947 4.410346 3.779687 2.421918 28 C 7.450848 6.309428 5.209879 4.270527 2.794738 29 C 6.491343 5.521351 4.950591 3.765263 2.421938 30 C 5.131754 4.136494 3.768430 2.486132 1.399973 31 C 8.829011 7.727455 6.621133 5.705848 4.230073 32 H 6.300758 7.323042 9.049688 9.458534 10.885533 33 H 5.007844 6.460128 8.795759 8.607199 9.783374 34 H 2.958762 3.073011 4.309324 4.679874 6.007622 35 H 4.901595 5.297802 6.721008 6.270007 6.935790 36 H 1.085128 2.129158 4.479519 3.911488 4.949076 37 H 4.931959 3.482944 1.080086 2.211125 2.943506 38 H 6.288563 4.840781 2.737962 2.738085 2.162527 39 H 8.220285 6.865576 5.071769 4.653483 3.404588 40 H 6.952191 6.157077 5.889960 4.632744 3.404698 41 H 4.482524 3.743053 4.034681 2.678467 2.147337 42 H 2.758339 4.153782 6.486897 6.217229 7.368773 43 H 3.079319 4.114853 6.092296 6.150204 7.438029 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916809 13.233445 13.607422 12.724175 11.350930 33 H 11.054335 12.178790 12.173454 11.038322 9.790420 34 H 6.978862 8.239896 8.644860 7.892667 6.566139 35 H 8.115162 8.935363 8.728394 7.651836 6.682146 36 H 6.252247 7.321430 7.322300 6.251652 4.964261 37 H 2.923190 4.253366 5.283244 5.303815 4.304275 38 H 1.084307 2.131243 3.384739 3.872155 3.401770 39 H 2.146872 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610642 9.731589 9.776971 8.708728 7.441674 43 H 8.506166 9.732193 10.013901 9.130754 7.814759 31 32 33 34 35 31 C 0.000000 32 H 15.015923 0.000000 33 H 13.462144 4.166288 0.000000 34 H 10.032527 5.508599 6.080868 0.000000 35 H 9.832754 7.931997 7.018419 4.190829 0.000000 36 H 8.640123 6.871124 4.871158 3.968224 5.152899 37 H 6.623087 9.745346 9.773919 5.012569 7.523102 38 H 4.583197 11.782327 11.260465 6.919313 8.556561 39 H 2.675307 14.049687 13.151006 9.044103 9.888420 40 H 2.676166 13.188626 11.224814 8.475625 7.744090 41 H 4.596527 10.717788 8.918677 6.129667 5.927696 42 H 11.084968 5.195143 2.573225 4.783077 6.261052 43 H 11.377367 4.811198 3.529837 4.756752 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551776 0.000000 38 H 6.590220 2.280124 0.000000 39 H 8.311044 4.707126 2.454276 0.000000 40 H 6.582426 6.321476 4.956178 4.302434 0.000000 41 H 4.185716 4.775798 4.295743 4.955199 2.475999 42 H 2.492353 7.493150 8.823816 10.686765 8.987182 43 H 3.221968 6.970006 8.510220 10.583723 9.587398 41 42 43 41 H 0.000000 42 H 6.647952 0.000000 43 H 7.215620 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252971 0.0642919 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3167468016 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2826157614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3065. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2493 2410. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 596. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2527 1767. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001649 -0.000000262 0.000000066 2 9 -0.000000215 -0.000002523 -0.000000223 3 9 -0.000001340 0.000001152 -0.000000001 4 8 0.000001516 0.000000567 0.000000183 5 1 0.000001715 0.000000661 0.000000148 6 7 0.000000355 0.000001896 0.000000194 7 7 0.000001395 0.000001273 0.000000161 8 7 0.000000572 0.000001839 0.000000206 9 7 0.000000064 -0.000000020 0.000000001 10 7 -0.000001706 -0.000001507 -0.000000196 11 6 0.000001237 0.000001460 0.000000170 12 6 -0.000000067 0.000002203 0.000000067 13 6 0.000000381 0.000001870 0.000000186 14 6 0.000000658 0.000001030 0.000000133 15 6 -0.000000360 0.000000029 -0.000000019 16 6 0.000000154 -0.000000869 -0.000000048 17 6 -0.000000342 -0.000001579 -0.000000097 18 6 -0.000001557 -0.000001453 -0.000000195 19 6 -0.000001810 -0.000000395 -0.000000173 20 6 -0.000001188 0.000000126 -0.000000030 21 6 0.000000020 0.000000623 0.000000018 22 6 0.000000501 0.000000137 0.000000034 23 6 0.000001375 -0.000000735 0.000000033 24 6 0.000000528 -0.000000439 -0.000000002 25 6 0.000000013 -0.000000696 -0.000000033 26 6 0.000000531 -0.000001030 -0.000000015 27 6 0.000000093 -0.000001203 -0.000000069 28 6 -0.000000858 -0.000001113 -0.000000149 29 6 -0.000001401 -0.000000800 -0.000000107 30 6 -0.000000960 -0.000000543 -0.000000085 31 6 -0.000001352 -0.000001364 -0.000000267 32 1 0.000001729 0.000001116 0.000000215 33 1 -0.000000685 0.000002547 0.000000139 34 1 0.000000900 -0.000001014 -0.000000016 35 1 -0.000001977 -0.000002003 -0.000000308 36 1 -0.000000537 0.000001130 0.000000024 37 1 0.000001965 -0.000001084 0.000000068 38 1 0.000001324 -0.000001116 0.000000003 39 1 0.000000524 -0.000001489 -0.000000080 40 1 -0.000002166 -0.000000694 -0.000000189 41 1 -0.000001359 -0.000000309 -0.000000110 42 1 -0.000000289 0.000002199 0.000000131 43 1 0.000000969 0.000002385 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002547 RMS 0.000001004 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 0.000000061 Search for a local minimum. Step number 78 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 78 DE= 5.91D-12 DEPred=-2.22D-11 R=-2.66D-01 Trust test=-2.66D-01 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00153 0.00187 0.00276 0.00961 0.01112 Eigenvalues --- 0.01243 0.01496 0.01511 0.01582 0.01805 Eigenvalues --- 0.01881 0.01915 0.01975 0.02042 0.02093 Eigenvalues --- 0.02098 0.02150 0.02159 0.02164 0.02195 Eigenvalues --- 0.02205 0.02212 0.02225 0.02259 0.02376 Eigenvalues --- 0.02464 0.02511 0.02540 0.02599 0.02677 Eigenvalues --- 0.02825 0.03327 0.04986 0.05312 0.05419 Eigenvalues --- 0.05715 0.05974 0.06555 0.07039 0.07324 Eigenvalues --- 0.07681 0.08309 0.09135 0.10055 0.12177 Eigenvalues --- 0.12994 0.15114 0.15810 0.15890 0.15963 Eigenvalues --- 0.16000 0.16002 0.16011 0.16035 0.16118 Eigenvalues --- 0.16740 0.17780 0.18525 0.20094 0.20815 Eigenvalues --- 0.22008 0.22429 0.22835 0.22964 0.23825 Eigenvalues --- 0.23956 0.24419 0.24528 0.24652 0.24951 Eigenvalues --- 0.25009 0.25249 0.25621 0.26005 0.27933 Eigenvalues --- 0.28745 0.30116 0.30521 0.30827 0.32276 Eigenvalues --- 0.32982 0.33375 0.34394 0.34759 0.34988 Eigenvalues --- 0.35110 0.35160 0.35253 0.35345 0.35414 Eigenvalues --- 0.35429 0.35443 0.35599 0.35651 0.35782 Eigenvalues --- 0.35990 0.36122 0.36556 0.40568 0.41084 Eigenvalues --- 0.42218 0.42542 0.44131 0.45824 0.46620 Eigenvalues --- 0.46702 0.47891 0.48296 0.49011 0.50530 Eigenvalues --- 0.50769 0.51092 0.51885 0.52435 0.53266 Eigenvalues --- 0.54984 0.56618 0.56869 0.58198 0.61196 Eigenvalues --- 0.64584 0.67986 1.28454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.04557662D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55368 0.44632 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 -0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 -0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 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-0.00179 0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13898 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.532837D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708154 5.250716 7.303221 2 9 0 -1.091583 8.017555 3.885273 3 9 0 3.926375 9.708365 4.030406 4 8 0 3.114420 5.636631 4.849322 5 1 0 3.289012 5.419102 3.911983 6 7 0 5.231299 7.470080 0.931265 7 7 0 4.367588 6.040622 2.442195 8 7 0 4.965545 7.083299 3.066964 9 7 0 2.060539 7.508343 8.471415 10 7 0 -0.517539 9.401954 15.385830 11 6 0 4.550934 6.321914 1.164575 12 6 0 5.469481 7.922526 2.151261 13 6 0 4.957410 7.164319 4.517628 14 6 0 3.556746 6.923813 5.050509 15 6 0 2.444247 8.031715 4.946908 16 6 0 1.085439 7.559577 4.605780 17 6 0 0.142513 8.435659 4.209749 18 6 0 0.383132 9.855068 4.364008 19 6 0 1.672103 10.260707 4.334343 20 6 0 2.684732 9.396689 4.460504 21 6 0 3.107333 7.546304 6.302353 22 6 0 2.326299 6.878708 7.363707 23 6 0 1.051758 5.472428 8.871427 24 6 0 1.337770 6.723939 9.342318 25 6 0 0.940416 7.282697 10.649314 26 6 0 0.404870 6.470856 11.657070 27 6 0 0.026040 7.010869 12.875457 28 6 0 0.185175 8.382429 13.105074 29 6 0 0.725696 9.203179 12.109254 30 6 0 1.098930 8.652069 10.893486 31 6 0 -0.203430 8.946384 14.366474 32 1 0 4.180976 5.675227 0.382394 33 1 0 5.988405 8.832186 2.413344 34 1 0 0.853044 6.506366 4.692700 35 1 0 -0.451494 10.488836 4.658598 36 1 0 3.749394 8.320787 6.709091 37 1 0 0.490922 4.681417 9.347190 38 1 0 0.290045 5.404087 11.500412 39 1 0 -0.386369 6.375157 13.650519 40 1 0 0.849553 10.264973 12.289358 41 1 0 1.517973 9.281397 10.117639 42 1 0 5.348631 8.135654 4.806463 43 1 0 5.602514 6.381393 4.924217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213088 0.000000 3 F 5.958393 5.297150 0.000000 4 O 2.854493 4.928351 4.231892 0.000000 5 H 3.745392 5.093356 4.337975 0.977960 0.000000 6 N 7.611829 7.000338 4.039483 4.816003 4.106539 7 N 5.596973 5.982749 4.021121 2.743702 1.926107 8 N 5.649321 6.183143 2.983130 2.948951 2.508859 9 N 2.566268 5.588190 5.295659 4.211120 5.163574 10 N 9.354949 11.597797 12.197866 11.763792 12.728006 11 C 6.849222 6.489637 4.480079 4.013795 3.155276 12 C 6.915840 6.787001 3.016883 4.248666 3.757888 13 C 4.688184 6.141514 2.787936 2.416705 2.489205 14 C 3.360246 4.915384 2.988472 1.375851 1.905801 15 C 3.718601 3.691797 2.418229 2.488992 2.934356 16 C 3.604830 2.338439 3.608221 2.806029 3.149400 17 C 4.707936 1.342792 3.996192 4.132293 4.369066 18 C 5.620917 2.404251 3.561935 5.048829 5.322242 19 C 5.823705 3.587666 2.340769 4.871095 5.121906 20 C 5.120921 4.061213 1.350482 3.804451 4.060447 21 C 2.868652 4.867776 3.241462 2.399625 3.204975 22 C 1.742446 5.007833 4.655975 2.913078 3.869324 23 C 1.714434 5.994440 7.045713 4.523148 5.440978 24 C 2.542732 6.111836 6.619976 4.952347 5.915952 25 C 3.989324 7.100795 7.655701 6.409035 7.374315 26 C 4.705666 8.064271 9.002692 7.374484 8.331317 27 C 6.080910 9.115147 10.036136 8.708930 9.670811 28 C 6.766727 9.314933 9.904761 9.180268 10.145346 29 C 6.299615 8.505414 8.704445 8.434032 9.385366 30 C 4.983007 7.369939 7.497472 7.048900 7.999370 31 C 8.197662 10.559693 11.156622 10.608429 11.573040 32 H 7.361583 6.749558 5.444172 4.592655 3.649548 33 H 7.420133 7.277117 2.763069 4.940178 4.602368 34 H 3.020379 2.591757 4.487403 2.427919 2.779497 35 H 6.252681 2.667391 4.491046 6.024618 6.344370 36 H 3.734298 5.612571 3.021928 3.326654 4.056544 37 H 2.446133 6.592927 8.083362 5.293958 6.157513 38 H 4.432942 8.168809 9.356853 7.229673 8.159552 39 H 6.777875 9.927478 11.056971 9.500632 10.452825 40 H 7.123309 8.913335 8.831021 9.050155 9.980673 41 H 4.919706 6.873824 6.560267 6.602130 7.520909 42 H 5.273494 6.506835 2.257985 3.352411 3.524455 43 H 4.701503 6.969029 3.831068 2.598249 2.702391 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179795 6.620285 6.150432 0.000000 10 N 15.675323 14.237300 13.681917 7.618490 0.000000 11 C 1.354849 1.321005 2.090621 7.810224 15.408445 12 C 1.322811 2.200085 1.340435 7.192829 14.600923 13 C 3.609778 2.432695 1.452947 4.913517 12.373355 14 C 4.480034 2.870677 2.438155 3.779274 11.382437 15 C 4.920211 3.733266 3.284908 3.583755 10.937131 16 C 5.540597 4.214359 4.201192 3.987052 11.053207 17 C 6.129971 5.168337 5.137750 4.764508 11.237179 18 C 6.401298 5.841169 5.510312 5.019124 11.067840 19 C 5.660072 5.353035 4.748572 4.984151 11.298999 20 C 4.759449 4.262483 3.534945 4.476927 11.384960 21 C 5.776298 4.330836 3.759663 2.408745 9.954532 22 C 7.082730 5.393564 5.046729 1.301571 8.877424 23 C 9.192679 7.256211 7.183622 2.307076 7.767968 24 C 9.298500 7.566929 7.257407 1.377009 6.865711 25 C 10.624842 8.980259 8.586819 2.459438 5.389942 26 C 11.804057 10.040027 9.744986 3.737113 4.831753 27 C 13.037228 11.342106 10.982281 4.876705 3.509237 28 C 13.209745 11.690750 11.193897 5.074624 2.595205 29 C 12.175859 10.803573 10.209468 4.229439 3.510142 30 C 10.849858 9.430169 8.869397 2.845914 4.832852 31 C 14.567793 13.096797 12.564566 6.476514 1.159869 32 H 2.150799 2.100267 3.131315 8.560890 16.157588 33 H 2.150605 3.228112 2.128866 7.340363 14.523683 34 H 5.852030 4.199251 4.459656 4.091539 11.162704 35 H 7.436400 6.922615 6.593580 5.452635 10.782356 36 H 6.025199 4.877265 4.034289 2.572564 9.729412 37 H 10.053637 8.034609 8.076666 3.349953 7.730824 38 H 11.848679 9.954036 9.787906 4.091132 5.633082 39 H 13.947633 12.179431 11.880913 5.839057 3.491420 40 H 12.490692 11.277780 10.588530 4.862322 3.493120 41 H 10.072692 8.805417 8.150423 2.479547 5.649043 42 H 3.933690 3.307774 2.068831 4.963562 12.162997 43 H 4.155322 2.793134 2.085135 5.137920 12.490965 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614087 1.517783 0.000000 15 C 4.654846 4.120631 2.693073 1.573478 0.000000 16 C 5.038190 5.037481 3.893091 2.590239 1.478392 17 C 5.759790 5.733870 4.989421 3.827472 2.450419 18 C 6.331676 5.873833 5.309213 4.374399 2.812932 19 C 5.818006 4.965181 4.518236 3.898671 2.437181 20 C 4.878535 3.906480 3.186189 2.687681 1.468869 21 C 5.475389 4.790913 2.598834 1.468530 1.585098 22 C 6.609710 6.175658 3.886449 2.620481 2.680346 23 C 8.506553 8.407134 6.088693 4.793840 4.887825 24 C 8.795540 8.379675 6.047592 4.835642 4.717435 25 C 10.194078 9.650840 7.331291 6.190364 5.944743 26 C 11.282929 10.868212 8.495772 7.333904 7.184818 27 C 12.573547 12.061117 9.705425 8.585061 8.351751 28 C 12.879484 12.170515 9.899609 8.852744 8.472431 29 C 11.946554 11.104288 8.927326 7.939537 7.458214 30 C 10.582895 9.801043 7.599529 6.570245 6.128337 31 C 14.275222 13.507096 11.260986 10.247777 9.827260 32 H 1.080222 3.136797 4.463228 4.872364 5.422550 33 H 3.150749 1.079561 2.876237 4.063188 4.429532 34 H 5.114301 5.456731 4.160453 2.759038 2.218837 35 H 7.388892 6.923195 6.350475 5.378566 3.808660 36 H 5.948077 4.887855 2.756671 2.177050 2.211845 37 H 9.280632 9.331251 7.031287 5.734901 5.865361 38 H 11.217269 10.980698 8.581491 7.387974 7.381966 39 H 13.426787 12.996856 10.610771 9.476780 9.301044 40 H 12.369670 11.384717 9.321391 8.419809 7.838498 41 H 9.905289 8.995784 6.904482 5.949001 5.399643 42 H 4.146002 2.666482 1.086265 2.176918 2.909635 43 H 3.904391 3.175228 1.092908 2.120221 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639430 3.736322 4.063107 3.647044 2.644791 22 C 3.099917 4.140105 4.651109 4.587259 3.859701 23 C 4.749008 5.598099 6.322296 6.625525 6.125575 24 C 4.816301 5.540928 5.958093 6.140059 5.726255 25 C 6.051612 6.590445 6.814156 7.020169 6.768528 26 C 7.167230 7.706612 8.040032 8.342133 8.096223 27 C 8.355296 8.782829 8.981188 9.285559 9.141784 28 C 8.586360 8.895587 8.866458 9.092008 9.055666 29 C 7.689797 7.958101 7.780176 7.903373 7.898015 30 C 6.381926 6.755287 6.677848 6.777803 6.667270 31 C 9.942614 10.175440 10.060769 10.290225 10.328237 32 H 5.565080 6.211104 6.909989 6.552784 5.720054 33 H 5.519546 6.128520 6.022497 4.935725 3.927313 34 H 1.082042 2.111934 3.397449 3.859320 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478508 4.389703 4.380086 3.703763 2.710574 37 H 5.578372 6.372521 7.184037 7.592912 7.136266 38 H 7.267375 7.897212 8.411192 8.766378 8.440124 39 H 9.239934 9.677475 9.946919 10.301745 10.149763 40 H 8.149367 8.314227 7.949637 7.997429 8.087814 41 H 5.790712 6.124567 5.892472 5.867650 5.777351 42 H 4.306617 5.248784 5.273361 4.272659 2.967534 43 H 4.679048 5.877252 6.294617 5.553842 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612344 2.217215 1.367414 0.000000 25 C 4.864267 3.588745 2.539755 1.475920 0.000000 26 C 6.093676 4.721355 3.029047 2.508472 1.400524 27 C 7.279200 5.973947 4.410346 3.779687 2.421918 28 C 7.450848 6.309428 5.209879 4.270527 2.794738 29 C 6.491343 5.521351 4.950591 3.765263 2.421938 30 C 5.131755 4.136494 3.768430 2.486132 1.399973 31 C 8.829011 7.727455 6.621133 5.705848 4.230073 32 H 6.300758 7.323041 9.049687 9.458534 10.885534 33 H 5.007840 6.460124 8.795755 8.607194 9.783369 34 H 2.958762 3.073012 4.309325 4.679877 6.007627 35 H 4.901600 5.297809 6.721016 6.270020 6.935808 36 H 1.085128 2.129158 4.479519 3.911488 4.949075 37 H 4.931959 3.482944 1.080086 2.211125 2.943506 38 H 6.288563 4.840781 2.737962 2.738085 2.162527 39 H 8.220285 6.865576 5.071770 4.653483 3.404588 40 H 6.952191 6.157078 5.889960 4.632744 3.404698 41 H 4.482524 3.743053 4.034681 2.678467 2.147337 42 H 2.758339 4.153782 6.486897 6.217228 7.368772 43 H 3.079319 4.114854 6.092296 6.150203 7.438027 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425451 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454437 3.720807 32 H 11.916808 13.233445 13.607423 12.724177 11.350932 33 H 11.054330 12.178785 12.173449 11.038316 9.790415 34 H 6.978866 8.239901 8.644866 7.892674 6.566144 35 H 8.115179 8.935383 8.728417 7.651861 6.682168 36 H 6.252246 7.321429 7.322298 6.251650 4.964259 37 H 2.923190 4.253367 5.283244 5.303815 4.304275 38 H 1.084307 2.131243 3.384739 3.872155 3.401770 39 H 2.146872 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610641 9.731587 9.776969 8.708726 7.441673 43 H 8.506164 9.732190 10.013897 9.130750 7.814756 31 32 33 34 35 31 C 0.000000 32 H 15.015925 0.000000 33 H 13.462139 4.166288 0.000000 34 H 10.032534 5.508599 6.080858 0.000000 35 H 9.832780 7.931994 7.018402 4.190829 0.000000 36 H 8.640122 6.871125 4.871154 3.968224 5.152904 37 H 6.623087 9.745344 9.773916 5.012570 7.523109 38 H 4.583197 11.782326 11.260461 6.919316 8.556575 39 H 2.675307 14.049687 13.151002 9.044108 9.888440 40 H 2.676166 13.188629 11.224808 8.475632 7.744116 41 H 4.596527 10.717791 8.918672 6.129673 5.927718 42 H 11.084966 5.195143 2.573225 4.783077 6.261053 43 H 11.377363 4.811196 3.529842 4.756752 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551776 0.000000 38 H 6.590219 2.280124 0.000000 39 H 8.311043 4.707126 2.454276 0.000000 40 H 6.582424 6.321477 4.956178 4.302434 0.000000 41 H 4.185715 4.775798 4.295743 4.955199 2.475999 42 H 2.492354 7.493150 8.823815 10.686763 8.987180 43 H 3.221968 6.970006 8.510217 10.583719 9.587394 41 42 43 41 H 0.000000 42 H 6.647951 0.000000 43 H 7.215617 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252969 0.0642919 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3166095643 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2824785275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000006 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3060. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2704 2504. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3060. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1953 1830. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001684 -0.000000256 0.000000075 2 9 -0.000000294 -0.000002523 -0.000000200 3 9 -0.000001390 0.000001148 -0.000000080 4 8 0.000001522 0.000000550 0.000000170 5 1 0.000001702 0.000000663 0.000000137 6 7 0.000000429 0.000001835 0.000000162 7 7 0.000001194 0.000001392 0.000000167 8 7 0.000000558 0.000001795 0.000000203 9 7 0.000000035 -0.000000031 -0.000000067 10 7 -0.000001740 -0.000001502 -0.000000239 11 6 0.000001231 0.000001505 0.000000179 12 6 0.000000056 0.000002141 0.000000076 13 6 0.000000392 0.000001863 0.000000220 14 6 0.000000593 0.000001116 0.000000099 15 6 -0.000000356 -0.000000112 -0.000000012 16 6 0.000000170 -0.000000832 -0.000000099 17 6 -0.000000207 -0.000001687 -0.000000071 18 6 -0.000001641 -0.000001380 -0.000000188 19 6 -0.000001881 -0.000000339 -0.000000169 20 6 -0.000001021 0.000000103 0.000000004 21 6 -0.000000028 0.000000650 0.000000058 22 6 0.000000541 0.000000165 0.000000049 23 6 0.000001400 -0.000000760 0.000000052 24 6 0.000000525 -0.000000419 0.000000014 25 6 0.000000027 -0.000000698 -0.000000017 26 6 0.000000558 -0.000001035 -0.000000015 27 6 0.000000101 -0.000001230 -0.000000087 28 6 -0.000000871 -0.000001106 -0.000000171 29 6 -0.000001414 -0.000000787 -0.000000128 30 6 -0.000000959 -0.000000548 -0.000000089 31 6 -0.000001345 -0.000001342 -0.000000184 32 1 0.000001701 0.000001139 0.000000215 33 1 -0.000000644 0.000002524 0.000000134 34 1 0.000000905 -0.000000976 -0.000000030 35 1 -0.000001951 -0.000002015 -0.000000242 36 1 -0.000000534 0.000001123 0.000000031 37 1 0.000001957 -0.000001098 0.000000076 38 1 0.000001335 -0.000001119 0.000000007 39 1 0.000000520 -0.000001494 -0.000000071 40 1 -0.000002188 -0.000000689 -0.000000195 41 1 -0.000001362 -0.000000307 -0.000000117 42 1 -0.000000287 0.000002189 0.000000122 43 1 0.000000979 0.000002388 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002524 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000052 Search for a local minimum. Step number 79 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 DE= 3.09D-11 DEPred=-8.53D-12 R=-3.62D+00 Trust test=-3.62D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00139 0.00204 0.00349 0.00962 0.01106 Eigenvalues --- 0.01216 0.01494 0.01521 0.01580 0.01806 Eigenvalues --- 0.01881 0.01920 0.01969 0.02051 0.02098 Eigenvalues --- 0.02101 0.02149 0.02157 0.02162 0.02195 Eigenvalues --- 0.02206 0.02213 0.02226 0.02253 0.02361 Eigenvalues --- 0.02465 0.02516 0.02546 0.02593 0.02709 Eigenvalues --- 0.02853 0.03336 0.04861 0.05287 0.05450 Eigenvalues --- 0.05710 0.05925 0.06542 0.06868 0.07328 Eigenvalues --- 0.07615 0.08308 0.09126 0.09932 0.12159 Eigenvalues --- 0.13126 0.15024 0.15820 0.15888 0.15958 Eigenvalues --- 0.15999 0.16002 0.16011 0.16034 0.16118 Eigenvalues --- 0.16691 0.17740 0.18555 0.20068 0.20814 Eigenvalues --- 0.22019 0.22212 0.22866 0.22959 0.23847 Eigenvalues --- 0.23954 0.24416 0.24519 0.24628 0.24958 Eigenvalues --- 0.25015 0.25240 0.25701 0.26005 0.27975 Eigenvalues --- 0.28986 0.30132 0.30480 0.30919 0.32264 Eigenvalues --- 0.33219 0.33618 0.34366 0.34743 0.34993 Eigenvalues --- 0.35087 0.35152 0.35251 0.35347 0.35417 Eigenvalues --- 0.35430 0.35454 0.35619 0.35686 0.35784 Eigenvalues --- 0.35991 0.36159 0.36766 0.40526 0.40910 Eigenvalues --- 0.42201 0.42546 0.44274 0.45826 0.46626 Eigenvalues --- 0.46690 0.47913 0.48540 0.48964 0.50537 Eigenvalues --- 0.50784 0.51174 0.51882 0.52408 0.53260 Eigenvalues --- 0.55130 0.56642 0.56837 0.58156 0.61182 Eigenvalues --- 0.64566 0.68514 1.28460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.63805209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39278868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29274 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53305 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19183 R16 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00001 -0.00001 2.97343 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73614 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55418 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00001 -0.00001 1.86591 A3 1.79411 -0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27740 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 0.00000 0.00000 2.12387 A12 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87610 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00737 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A26 2.02658 -0.00000 0.00000 0.00001 0.00001 2.02659 A27 2.16561 0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A30 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A31 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 -0.00000 0.00000 -0.00000 -0.00000 2.07570 A36 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00001 -0.00001 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06253 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 -0.00000 0.00000 0.00001 0.00001 2.12496 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 -0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00001 -0.00001 2.10334 A44 2.19285 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2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.13314 0.00000 0.00000 0.00001 0.00001 3.13315 D3 -0.00817 -0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12271 -0.00000 0.00000 0.00000 0.00000 3.12271 D5 -0.84999 -0.00000 0.00000 -0.00004 -0.00004 -0.85003 D6 1.68291 0.00000 0.00000 -0.00003 -0.00003 1.68287 D7 2.90549 -0.00000 0.00000 -0.00003 -0.00003 2.90546 D8 -0.00802 -0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13431 -0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D11 -3.13171 -0.00000 0.00000 0.00000 0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D13 3.11875 0.00000 0.00000 0.00001 0.00001 3.11877 D14 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 -0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 0.00000 0.00000 -0.00000 -0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 -0.00001 -0.00001 -3.12070 D19 0.01826 0.00000 0.00000 -0.00002 -0.00002 0.01824 D20 -0.84110 0.00000 0.00000 0.00005 0.00005 -0.84105 D21 -2.99360 0.00000 0.00000 0.00005 0.00005 -2.99355 D22 1.21646 0.00000 0.00000 0.00005 0.00005 1.21652 D23 2.27306 0.00000 0.00000 0.00007 0.00007 2.27313 D24 0.12056 0.00000 0.00000 0.00007 0.00007 0.12063 D25 -1.95257 0.00000 0.00000 0.00007 0.00007 -1.95249 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13094 -0.00000 0.00000 -0.00001 -0.00001 -3.13094 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13511 0.00000 0.00000 0.00000 0.00000 -3.13511 D30 1.17441 0.00000 0.00000 0.00001 0.00001 1.17442 D31 -1.31616 0.00000 0.00000 0.00001 0.00001 -1.31615 D32 -2.62172 -0.00000 0.00000 0.00000 0.00000 -2.62172 D33 -2.99869 0.00000 0.00000 0.00001 0.00001 -2.99868 D34 0.79394 0.00000 0.00000 0.00000 0.00000 0.79394 D35 -0.51163 -0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 0.00000 0.00000 0.00001 0.00001 -0.90096 D37 2.89165 0.00000 0.00000 0.00000 0.00000 2.89166 D38 1.58609 -0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03361 0.00000 0.00000 0.00000 0.00000 -0.03361 D40 -2.58404 0.00000 0.00000 -0.00000 -0.00000 -2.58404 D41 2.44633 0.00000 0.00000 0.00001 0.00001 2.44633 D42 -0.10411 0.00000 0.00000 0.00000 0.00000 -0.10410 D43 0.07994 -0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39600 0.00000 0.00000 0.00001 0.00001 -2.39599 D46 0.19881 0.00000 0.00000 0.00001 0.00001 0.19881 D47 -2.88748 -0.00000 0.00000 -0.00002 -0.00002 -2.88750 D48 0.27081 -0.00000 0.00000 -0.00002 -0.00002 0.27079 D49 -0.26608 -0.00000 0.00000 -0.00002 -0.00002 -0.26610 D50 2.89221 -0.00000 0.00000 -0.00001 -0.00001 2.89220 D51 2.29320 -0.00000 0.00000 -0.00003 -0.00003 2.29317 D52 -0.83170 -0.00000 0.00000 -0.00002 -0.00002 -0.83172 D53 0.04287 0.00000 0.00000 0.00003 0.00003 0.04290 D54 3.07869 0.00000 0.00000 0.00002 0.00002 3.07871 D55 -2.52965 0.00000 0.00000 0.00003 0.00003 -2.52962 D56 0.50617 0.00000 0.00000 0.00002 0.00002 0.50619 D57 1.20081 0.00000 0.00000 0.00004 0.00004 1.20085 D58 -2.04655 0.00000 0.00000 0.00003 0.00003 -2.04652 D59 -0.22919 -0.00000 0.00000 0.00001 0.00001 -0.22918 D60 -2.56898 -0.00000 0.00000 0.00001 0.00001 -2.56897 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05778 D63 3.13068 0.00000 0.00000 0.00001 0.00001 3.13068 D64 -0.20537 -0.00000 0.00000 0.00001 0.00001 -0.20536 D65 -0.02780 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00001 0.00001 -2.84251 D68 0.47431 0.00000 0.00000 0.00001 0.00001 0.47432 D69 0.48987 0.00000 0.00000 0.00001 0.00001 0.48988 D70 -2.47649 0.00000 0.00000 0.00001 0.00001 -2.47648 D71 -0.25570 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00001 -0.00001 2.69895 D73 2.78065 0.00000 0.00000 -0.00002 -0.00002 2.78064 D74 -0.25188 0.00000 0.00000 -0.00001 -0.00001 -0.25188 D75 -0.06319 -0.00000 0.00000 -0.00002 -0.00002 -0.06321 D76 3.06200 0.00000 0.00000 -0.00001 -0.00001 3.06199 D77 1.27101 -0.00000 0.00000 -0.00002 -0.00002 1.27099 D78 -1.88699 0.00000 0.00000 -0.00002 -0.00002 -1.88701 D79 -2.67948 -0.00000 0.00000 -0.00002 -0.00002 -2.67950 D80 0.44570 0.00000 0.00000 -0.00001 -0.00001 0.44569 D81 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D82 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D83 -3.12178 0.00000 0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95340 -0.00000 0.00000 -0.00004 -0.00004 -2.95343 D86 0.18860 -0.00000 0.00000 -0.00003 -0.00003 0.18857 D87 0.19854 -0.00000 0.00000 -0.00003 -0.00003 0.19850 D88 -2.94265 -0.00000 0.00000 -0.00003 -0.00003 -2.94268 D89 -3.13236 0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02159 0.00000 0.00000 -0.00000 -0.00000 0.02159 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12040 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D94 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00686 -0.00000 0.00000 0.00000 0.00000 -0.00686 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00479 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13898 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.405539D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708152 5.250719 7.303219 2 9 0 -1.091606 8.017519 3.885302 3 9 0 3.926335 9.708355 4.030346 4 8 0 3.114433 5.636626 4.849326 5 1 0 3.289001 5.419109 3.911979 6 7 0 5.231364 7.470078 0.931270 7 7 0 4.367553 6.040666 2.442185 8 7 0 4.965550 7.083313 3.066964 9 7 0 2.060543 7.508343 8.471415 10 7 0 -0.517540 9.401967 15.385825 11 6 0 4.550937 6.321947 1.164567 12 6 0 5.469547 7.922513 2.151270 13 6 0 4.957408 7.164332 4.517628 14 6 0 3.556744 6.923816 5.050504 15 6 0 2.444238 8.031701 4.946897 16 6 0 1.085429 7.559553 4.605776 17 6 0 0.142491 8.435630 4.209766 18 6 0 0.383100 9.855041 4.364035 19 6 0 1.672067 10.260684 4.334347 20 6 0 2.684708 9.396677 4.460485 21 6 0 3.107324 7.546309 6.302347 22 6 0 2.326299 6.878709 7.363705 23 6 0 1.051760 5.472429 8.871428 24 6 0 1.337775 6.723940 9.342319 25 6 0 0.940423 7.282699 10.649315 26 6 0 0.404837 6.470867 11.657057 27 6 0 0.026006 7.010882 12.875443 28 6 0 0.185181 8.382436 13.105073 29 6 0 0.725740 9.203177 12.109267 30 6 0 1.098975 8.652064 10.893500 31 6 0 -0.203427 8.946394 14.366471 32 1 0 4.180960 5.675279 0.382379 33 1 0 5.988512 8.832148 2.413362 34 1 0 0.853045 6.506340 4.692689 35 1 0 -0.451523 10.488801 4.658651 36 1 0 3.749376 8.320802 6.709082 37 1 0 0.490926 4.681417 9.347191 38 1 0 0.289978 5.404103 11.500389 39 1 0 -0.386435 6.375177 13.650494 40 1 0 0.849628 10.264966 12.289380 41 1 0 1.518048 9.281386 10.117663 42 1 0 5.348621 8.135671 4.806464 43 1 0 5.602518 6.381412 4.924221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213059 0.000000 3 F 5.958401 5.297140 0.000000 4 O 2.854495 4.928362 4.231889 0.000000 5 H 3.745390 5.093345 4.337953 0.977961 0.000000 6 N 7.611854 7.000425 4.039463 4.816026 4.106565 7 N 5.596971 5.982721 4.021053 2.743700 1.926111 8 N 5.649327 6.183167 2.983105 2.948958 2.508873 9 N 2.566267 5.588178 5.295689 4.211120 5.163571 10 N 9.354950 11.597771 12.197901 11.763793 12.728003 11 C 6.849234 6.489657 4.480020 4.013808 3.155293 12 C 6.915862 6.787093 3.016896 4.248688 3.757913 13 C 4.688187 6.141525 2.787939 2.416705 2.489216 14 C 3.360249 4.915388 2.988473 1.375853 1.905799 15 C 3.718593 3.691799 2.418232 2.488988 2.934335 16 C 3.604816 2.338439 3.608215 2.806032 3.149378 17 C 4.707909 1.342792 3.996185 4.132299 4.369051 18 C 5.620885 2.404253 3.561934 5.048832 5.322228 19 C 5.823680 3.587663 2.340770 4.871091 5.121886 20 C 5.120914 4.061214 1.350481 3.804450 4.060428 21 C 2.868651 4.867768 3.241482 2.399627 3.204972 22 C 1.742445 5.007819 4.655995 2.913079 3.869320 23 C 1.714434 5.994410 7.045730 4.523149 5.440976 24 C 2.542732 6.111814 6.620002 4.952348 5.915949 25 C 3.989325 7.100773 7.655731 6.409036 7.374312 26 C 4.705667 8.064220 9.002721 7.374488 8.331316 27 C 6.080910 9.115098 10.036167 8.708933 9.670810 28 C 6.766728 9.314909 9.904795 9.180270 10.145343 29 C 6.299616 8.505418 8.704480 8.434031 9.385361 30 C 4.983007 7.369948 7.497506 7.048899 7.999365 31 C 8.197663 10.559668 11.156657 10.608431 11.573037 32 H 7.361593 6.749556 5.444097 4.592667 3.649560 33 H 7.420163 7.277245 2.763141 4.940204 4.602396 34 H 3.020374 2.591757 4.487395 2.427923 2.779472 35 H 6.252634 2.667398 4.491046 6.024615 6.344353 36 H 3.734301 5.612559 3.021960 3.326656 4.056544 37 H 2.446133 6.592891 8.083376 5.293959 6.157511 38 H 4.432943 8.168737 9.356880 7.229678 8.159554 39 H 6.777876 9.927413 11.057002 9.500636 10.452825 40 H 7.123309 8.913357 8.831058 9.050153 9.980667 41 H 4.919707 6.873862 6.560303 6.602128 7.520902 42 H 5.273495 6.506844 2.258005 3.352411 3.524464 43 H 4.701508 6.969038 3.831077 2.598246 2.702410 6 7 8 9 10 6 N 0.000000 7 N 2.252166 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179814 6.620271 6.150431 0.000000 10 N 15.675339 14.237286 13.681914 7.618490 0.000000 11 C 1.354848 1.321006 2.090621 7.810226 15.408445 12 C 1.322811 2.200084 1.340435 7.192849 14.600940 13 C 3.609778 2.432698 1.452947 4.913512 12.373349 14 C 4.480050 2.870661 2.438156 3.779275 11.382437 15 C 4.920240 3.733222 3.284905 3.583762 10.937137 16 C 5.540647 4.214318 4.201200 3.987059 11.053211 17 C 6.130045 5.168302 5.137767 4.764497 11.237159 18 C 6.401374 5.841132 5.510327 5.019101 11.067804 19 C 5.660124 5.352987 4.748575 4.984137 11.298980 20 C 4.759474 4.262430 3.534938 4.476935 11.384968 21 C 5.776316 4.330819 3.759664 2.408744 9.954531 22 C 7.082750 5.393551 5.046731 1.301571 8.877424 23 C 9.192704 7.256207 7.183627 2.307075 7.767969 24 C 9.298522 7.566919 7.257408 1.377009 6.865711 25 C 10.624862 8.980248 8.586818 2.459438 5.389942 26 C 11.804080 10.040023 9.744993 3.737116 4.831753 27 C 13.037250 11.342099 10.982285 4.876707 3.509237 28 C 13.209764 11.690736 11.193895 5.074624 2.595205 29 C 12.175874 10.803553 10.209459 4.229436 3.510142 30 C 10.849874 9.430150 8.869388 2.845910 4.832852 31 C 14.567810 13.096783 12.564563 6.476514 1.159869 32 H 2.150799 2.100268 3.131315 8.560887 16.157583 33 H 2.150605 3.228112 2.128866 7.340396 14.523712 34 H 5.852072 4.199213 4.459661 4.091556 11.162720 35 H 7.436482 6.922580 6.593594 5.452593 10.782292 36 H 6.025208 4.877250 4.034288 2.572560 9.729407 37 H 10.053662 8.034607 8.076671 3.349954 7.730828 38 H 11.848706 9.954039 9.787920 4.091138 5.633082 39 H 13.947657 12.179429 11.880921 5.839060 3.491421 40 H 12.490703 11.277755 10.588516 4.862318 3.493120 41 H 10.072705 8.805391 8.150408 2.479539 5.649043 42 H 3.933686 3.307772 2.068830 4.963554 12.162987 43 H 4.155311 2.793161 2.085137 5.137912 12.490958 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481070 2.537080 0.000000 14 C 4.056005 3.614107 1.517782 0.000000 15 C 4.654832 4.120674 2.693070 1.573472 0.000000 16 C 5.038187 5.037542 3.893095 2.590240 1.478394 17 C 5.759799 5.733954 4.989429 3.827473 2.450420 18 C 6.331683 5.873920 5.309218 4.374395 2.812932 19 C 5.817993 4.965252 4.518235 3.898663 2.437176 20 C 4.878508 3.906528 3.186188 2.687677 1.468871 21 C 5.475387 4.790936 2.598834 1.468532 1.585097 22 C 6.609713 6.175679 3.886447 2.620482 2.680347 23 C 8.506563 8.407156 6.088694 4.793843 4.887822 24 C 8.795546 8.379696 6.047589 4.835643 4.717439 25 C 10.194082 9.650860 7.331287 6.190365 5.944748 26 C 11.282937 10.868236 8.495778 7.333909 7.184817 27 C 12.573553 12.061140 9.705428 8.585066 8.351751 28 C 12.879485 12.170533 9.899603 8.852745 8.472437 29 C 11.946551 11.104302 8.927311 7.939534 7.458226 30 C 10.582893 9.801058 7.599513 6.570241 6.128349 31 C 14.275222 13.507113 11.260980 10.247778 9.827266 32 H 1.080222 3.136797 4.463231 4.872359 5.422523 33 H 3.150749 1.079561 2.876234 4.063218 4.429605 34 H 5.114299 5.456781 4.160456 2.759042 2.218838 35 H 7.388904 6.923284 6.350473 5.378556 3.808655 36 H 5.948072 4.887870 2.756671 2.177052 2.211845 37 H 9.280644 9.331273 7.031287 5.734903 5.865357 38 H 11.217282 10.980726 8.581507 7.387984 7.381961 39 H 13.426796 12.996881 10.610780 9.476787 9.301041 40 H 12.369662 11.384727 9.321369 8.419803 7.838514 41 H 9.905283 8.995794 6.904456 5.948993 5.399663 42 H 4.145999 2.666479 1.086266 2.176917 2.909634 43 H 3.904402 3.175206 1.092908 2.120221 3.563524 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447901 0.000000 19 C 2.777396 2.384522 1.351616 0.000000 20 C 2.440046 2.729347 2.348786 1.337109 0.000000 21 C 2.639430 3.736312 4.063089 3.647028 2.644792 22 C 3.099916 4.140091 4.651085 4.587241 3.859703 23 C 4.749001 5.598073 6.322261 6.625501 6.125574 24 C 4.816302 5.540910 5.958062 6.140040 5.726260 25 C 6.051615 6.590428 6.814125 7.020151 6.768534 26 C 7.167218 7.706573 8.039980 8.342102 8.096223 27 C 8.355287 8.782792 8.981137 9.285528 9.141785 28 C 8.586364 8.895569 8.866425 9.091990 9.055674 29 C 7.689816 7.958105 7.780164 7.903369 7.898030 30 C 6.381947 6.755295 6.677840 6.777801 6.667285 31 C 9.942618 10.175421 10.060735 10.290206 10.328245 32 H 5.565058 6.211092 6.909973 6.552750 5.720010 33 H 5.519637 6.128642 6.022630 4.935847 3.927407 34 H 1.082042 2.111934 3.397449 3.859314 3.429717 35 H 3.308400 2.184001 1.088598 2.160288 3.326852 36 H 3.478507 4.389690 4.380062 3.703743 2.710574 37 H 5.578362 6.372493 7.184000 7.592886 7.136263 38 H 7.267352 7.897157 8.411127 8.766339 8.440120 39 H 9.239916 9.677426 9.946856 10.301708 10.149761 40 H 8.149395 8.314245 7.949640 7.997435 8.087833 41 H 5.790749 6.124599 5.892489 5.867665 5.777375 42 H 4.306621 5.248791 5.273364 4.272659 2.967536 43 H 4.679050 5.877257 6.294619 5.553840 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093680 4.721358 3.029046 2.508472 1.400524 27 C 7.279202 5.973949 4.410345 3.779688 2.421918 28 C 7.450847 6.309429 5.209881 4.270527 2.794738 29 C 6.491338 5.521349 4.950593 3.765263 2.421938 30 C 5.131749 4.136492 3.768432 2.486132 1.399973 31 C 8.829009 7.727455 6.621135 5.705849 4.230074 32 H 6.300751 7.323041 9.049695 9.458536 10.885534 33 H 5.007877 6.460157 8.795786 8.607226 9.783400 34 H 2.958769 3.073022 4.309329 4.679890 6.007642 35 H 4.901570 5.297770 6.720962 6.269968 6.935752 36 H 1.085128 2.129157 4.479520 3.911486 4.949072 37 H 4.931959 3.482944 1.080086 2.211126 2.943508 38 H 6.288571 4.840787 2.737959 2.738086 2.162528 39 H 8.220289 6.865579 5.071768 4.653483 3.404588 40 H 6.952183 6.157074 5.889963 4.632744 3.404698 41 H 4.482514 3.743048 4.034684 2.678467 2.147336 42 H 2.758337 4.153777 6.486895 6.217222 7.368764 43 H 3.079319 4.114851 6.092297 6.150199 7.438020 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453979 1.435336 2.454437 3.720808 32 H 11.916813 13.233447 13.607421 12.724170 11.350927 33 H 11.054364 12.178818 12.173479 11.038343 9.790441 34 H 6.978866 8.239904 8.644882 7.892703 6.566176 35 H 8.115098 8.935301 8.728356 7.651827 6.682139 36 H 6.252252 7.321433 7.322294 6.251637 4.964244 37 H 2.923187 4.253366 5.283247 5.303821 4.304281 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610645 9.731588 9.776959 8.708704 7.441651 43 H 8.506172 9.732196 10.013890 9.130729 7.814733 31 32 33 34 35 31 C 0.000000 32 H 15.015921 0.000000 33 H 13.462168 4.166288 0.000000 34 H 10.032550 5.508580 6.080932 0.000000 35 H 9.832718 7.931985 7.018537 4.190829 0.000000 36 H 8.640117 6.871115 4.871182 3.968229 5.152866 37 H 6.623090 9.745356 9.773945 5.012570 7.523052 38 H 4.583197 11.782335 11.260499 6.919302 8.556480 39 H 2.675308 14.049691 13.151037 9.044102 9.888345 40 H 2.676166 13.188619 11.224831 8.475671 7.744102 41 H 4.596527 10.717783 8.918695 6.129719 5.927720 42 H 11.084956 5.195140 2.573223 4.783082 6.261049 43 H 11.377355 4.811214 3.529804 4.756754 7.320695 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590234 2.280113 0.000000 39 H 8.311052 4.707122 2.454276 0.000000 40 H 6.582404 6.321484 4.956177 4.302434 0.000000 41 H 4.185687 4.775806 4.295743 4.955199 2.475998 42 H 2.492351 7.493148 8.823829 10.686771 8.987150 43 H 3.221971 6.970008 8.510240 10.583734 9.587362 41 42 43 41 H 0.000000 42 H 6.647916 0.000000 43 H 7.215579 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252971 0.0642918 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3167513694 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2826203276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000045 -0.000042 0.000027 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2355 1844. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3335 1232. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001629 -0.000000455 0.000000146 2 9 0.000000082 -0.000002409 -0.000000170 3 9 -0.000001224 0.000001110 -0.000000026 4 8 0.000001563 0.000000749 -0.000000136 5 1 0.000001740 0.000000692 0.000000441 6 7 0.000000530 0.000002139 0.000000168 7 7 0.000001560 0.000001070 0.000000170 8 7 0.000000834 0.000001893 0.000000275 9 7 -0.000000012 0.000000203 0.000000098 10 7 -0.000001723 -0.000001413 0.000000003 11 6 0.000001081 0.000001429 0.000000381 12 6 -0.000000426 0.000002290 -0.000000267 13 6 0.000000476 0.000002077 -0.000000057 14 6 0.000000309 0.000000104 0.000000361 15 6 -0.000000063 0.000000824 -0.000000273 16 6 0.000000104 -0.000000883 0.000000070 17 6 -0.000000975 -0.000001745 -0.000000190 18 6 -0.000001422 -0.000001289 -0.000000209 19 6 -0.000001541 -0.000000348 -0.000000195 20 6 -0.000001631 -0.000000145 0.000000130 21 6 0.000000623 0.000000778 -0.000000182 22 6 0.000000184 0.000000083 0.000000047 23 6 0.000001386 -0.000000736 -0.000000073 24 6 0.000000502 -0.000000576 0.000000039 25 6 -0.000000015 -0.000000725 -0.000000107 26 6 0.000000536 -0.000001170 -0.000000058 27 6 0.000000025 -0.000001333 0.000000094 28 6 -0.000000853 -0.000001087 -0.000000075 29 6 -0.000001353 -0.000000580 -0.000000227 30 6 -0.000000967 -0.000000478 -0.000000065 31 6 -0.000001334 -0.000001529 -0.000000530 32 1 0.000001744 0.000001098 0.000000282 33 1 -0.000000696 0.000002477 0.000000231 34 1 0.000000928 -0.000001136 0.000000006 35 1 -0.000002044 -0.000002064 -0.000000366 36 1 -0.000000519 0.000001025 0.000000109 37 1 0.000002026 -0.000000978 0.000000044 38 1 0.000001375 -0.000001031 0.000000053 39 1 0.000000589 -0.000001476 -0.000000118 40 1 -0.000002180 -0.000000730 -0.000000209 41 1 -0.000001402 -0.000000324 -0.000000077 42 1 -0.000000293 0.000002183 0.000000171 43 1 0.000000849 0.000002417 0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002477 RMS 0.000001021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000119 Search for a local minimum. Step number 80 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 80 DE= 5.00D-11 DEPred=-3.41D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 2.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00141 0.00216 0.00290 0.00975 0.01107 Eigenvalues --- 0.01246 0.01501 0.01510 0.01578 0.01805 Eigenvalues --- 0.01881 0.01917 0.01967 0.02045 0.02090 Eigenvalues --- 0.02098 0.02149 0.02159 0.02166 0.02196 Eigenvalues --- 0.02209 0.02212 0.02225 0.02254 0.02377 Eigenvalues --- 0.02467 0.02512 0.02542 0.02597 0.02707 Eigenvalues --- 0.02856 0.03326 0.04898 0.05283 0.05414 Eigenvalues --- 0.05711 0.05934 0.06554 0.06975 0.07336 Eigenvalues --- 0.07728 0.08316 0.09137 0.10145 0.12206 Eigenvalues --- 0.12985 0.14919 0.15805 0.15889 0.15956 Eigenvalues --- 0.15998 0.16002 0.16011 0.16031 0.16116 Eigenvalues --- 0.16796 0.17771 0.18519 0.20063 0.20826 Eigenvalues --- 0.22009 0.22359 0.22824 0.22964 0.23825 Eigenvalues --- 0.23949 0.24410 0.24517 0.24585 0.24959 Eigenvalues --- 0.25009 0.25283 0.25584 0.26007 0.27933 Eigenvalues --- 0.28895 0.29926 0.30351 0.30884 0.32336 Eigenvalues --- 0.33115 0.33469 0.34365 0.34752 0.34983 Eigenvalues --- 0.35108 0.35165 0.35250 0.35345 0.35417 Eigenvalues --- 0.35424 0.35446 0.35602 0.35652 0.35780 Eigenvalues --- 0.35991 0.36144 0.36649 0.40467 0.41110 Eigenvalues --- 0.42213 0.42543 0.43910 0.45826 0.46612 Eigenvalues --- 0.46658 0.47854 0.48334 0.48908 0.50567 Eigenvalues --- 0.50634 0.51032 0.51912 0.52465 0.53258 Eigenvalues --- 0.54979 0.56580 0.56854 0.58180 0.61195 Eigenvalues --- 0.64584 0.68245 1.28441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.46436651D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30850 0.69150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53305 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97343 0.00000 0.00001 -0.00000 0.00001 2.97344 R22 2.77512 -0.00000 -0.00000 0.00000 -0.00000 2.77512 R23 2.79376 0.00000 -0.00000 0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73614 0.00000 -0.00000 0.00000 -0.00000 2.73614 R29 2.55418 0.00000 0.00000 -0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 -0.00000 0.00000 2.79154 R33 2.05059 -0.00000 -0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 -0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 -0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 0.00000 -0.00000 0.00000 -0.00000 2.78908 R37 2.64661 0.00000 -0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04904 -0.00000 -0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 -0.00000 -0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 -0.00000 -0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 -0.00000 0.00000 -0.00000 1.55404 A2 1.86591 0.00000 0.00000 -0.00000 0.00000 1.86591 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-0.00000 -0.00000 0.02159 D91 0.00883 -0.00000 0.00000 -0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 -0.00000 0.00000 -3.12041 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13434 D94 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D95 -0.00686 0.00000 -0.00000 0.00000 0.00000 -0.00686 D96 3.13581 -0.00000 -0.00000 0.00000 -0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00479 D98 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 -0.00000 0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 -0.00000 0.00000 -0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 -0.00000 0.00000 -0.00000 3.13404 D104 -0.00422 0.00000 -0.00000 0.00000 0.00000 -0.00422 D105 0.00327 -0.00000 -0.00000 0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 -0.00000 0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14138 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13898 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.958009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708129 5.250729 7.303210 2 9 0 -1.091594 8.017525 3.885261 3 9 0 3.926348 9.708365 4.030378 4 8 0 3.114429 5.636632 4.849327 5 1 0 3.289020 5.419103 3.911988 6 7 0 5.231333 7.470076 0.931274 7 7 0 4.367596 6.040633 2.442202 8 7 0 4.965554 7.083308 3.066972 9 7 0 2.060535 7.508346 8.471415 10 7 0 -0.517507 9.401950 15.385846 11 6 0 4.550956 6.321917 1.164582 12 6 0 5.469506 7.922527 2.151270 13 6 0 4.957408 7.164334 4.517635 14 6 0 3.556743 6.923819 5.050508 15 6 0 2.444237 8.031709 4.946896 16 6 0 1.085432 7.559561 4.605764 17 6 0 0.142499 8.435638 4.209738 18 6 0 0.383107 9.855048 4.364002 19 6 0 1.672075 10.260694 4.334333 20 6 0 2.684712 9.396684 4.460489 21 6 0 3.107318 7.546313 6.302348 22 6 0 2.326287 6.878715 7.363703 23 6 0 1.051738 5.472438 8.871419 24 6 0 1.337762 6.723945 9.342316 25 6 0 0.940417 7.282699 10.649316 26 6 0 0.404841 6.470863 11.657060 27 6 0 0.026019 7.010874 12.875450 28 6 0 0.185193 8.382428 13.105083 29 6 0 0.725743 9.203173 12.109275 30 6 0 1.098969 8.652064 10.893504 31 6 0 -0.203403 8.946380 14.366487 32 1 0 4.181001 5.675229 0.382400 33 1 0 5.988435 8.832184 2.413354 34 1 0 0.853046 6.506348 4.692679 35 1 0 -0.451522 10.488809 4.658599 36 1 0 3.749369 8.320804 6.709086 37 1 0 0.490898 4.681428 9.347180 38 1 0 0.289985 5.404100 11.500390 39 1 0 -0.386413 6.375166 13.650503 40 1 0 0.849630 10.264961 12.289390 41 1 0 1.518034 9.281389 10.117665 42 1 0 5.348620 8.135674 4.806468 43 1 0 5.602517 6.381416 4.924233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213059 0.000000 3 F 5.958394 5.297145 0.000000 4 O 2.854495 4.928358 4.231892 0.000000 5 H 3.745392 5.093358 4.337969 0.977960 0.000000 6 N 7.611836 7.000368 4.039477 4.816009 4.106546 7 N 5.596974 5.982748 4.021102 2.743701 1.926108 8 N 5.649326 6.183155 2.983124 2.948953 2.508863 9 N 2.566268 5.588201 5.295673 4.211119 5.163573 10 N 9.354950 11.597829 12.197884 11.763792 12.728006 11 C 6.849224 6.489650 4.480062 4.013798 3.155280 12 C 6.915848 6.787031 3.016887 4.248672 3.757895 13 C 4.688191 6.141519 2.787938 2.416706 2.489208 14 C 3.360249 4.915387 2.988473 1.375852 1.905801 15 C 3.718592 3.691797 2.418230 2.488990 2.934349 16 C 3.604813 2.338439 3.608218 2.806031 3.149394 17 C 4.707909 1.342792 3.996188 4.132297 4.369065 18 C 5.620888 2.404252 3.561935 5.048831 5.322241 19 C 5.823683 3.587665 2.340770 4.871094 5.121903 20 C 5.120911 4.061213 1.350482 3.804451 4.060443 21 C 2.868652 4.867773 3.241470 2.399625 3.204974 22 C 1.742446 5.007829 4.655983 2.913078 3.869323 23 C 1.714434 5.994424 7.045719 4.523149 5.440978 24 C 2.542732 6.111838 6.619987 4.952347 5.915952 25 C 3.989325 7.100808 7.655716 6.409035 7.374315 26 C 4.705666 8.064263 9.002706 7.374485 8.331316 27 C 6.080910 9.115147 10.036151 8.708930 9.670810 28 C 6.766728 9.314959 9.904778 9.180268 10.145346 29 C 6.299616 8.505462 8.704463 8.434031 9.385366 30 C 4.983008 7.369984 7.497489 7.048899 7.999371 31 C 8.197663 10.559723 11.156640 10.608429 11.573040 32 H 7.361583 6.749566 5.444151 4.592658 3.649550 33 H 7.420144 7.277155 2.763089 4.940185 4.602376 34 H 3.020368 2.591757 4.487398 2.427921 2.779488 35 H 6.252643 2.667393 4.491047 6.024617 6.344368 36 H 3.734302 5.612565 3.021940 3.326655 4.056544 37 H 2.446133 6.592904 8.083366 5.293960 6.157513 38 H 4.432942 8.168779 9.356865 7.229674 8.159552 39 H 6.777875 9.927466 11.056986 9.500633 10.452825 40 H 7.123310 8.913400 8.831041 9.050154 9.980673 41 H 4.919707 6.873890 6.560286 6.602130 7.520910 42 H 5.273500 6.506838 2.257993 3.352411 3.524458 43 H 4.701515 6.969034 3.831072 2.598248 2.702397 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179802 6.620281 6.150431 0.000000 10 N 15.675329 14.237295 13.681911 7.618490 0.000000 11 C 1.354849 1.321005 2.090621 7.810226 15.408448 12 C 1.322811 2.200085 1.340435 7.192834 14.600925 13 C 3.609779 2.432695 1.452947 4.913511 12.373343 14 C 4.480038 2.870673 2.438155 3.779274 11.382435 15 C 4.920219 3.733254 3.284908 3.583765 10.937146 16 C 5.540612 4.214349 4.201195 3.987068 11.053234 17 C 6.129997 5.168334 5.137759 4.764517 11.237203 18 C 6.401329 5.841167 5.510322 5.019124 11.067856 19 C 5.660095 5.353028 4.748578 4.984151 11.299010 20 C 4.759460 4.262471 3.534946 4.476935 11.384975 21 C 5.776304 4.330831 3.759664 2.408744 9.954530 22 C 7.082736 5.393560 5.046730 1.301571 8.877424 23 C 9.192687 7.256211 7.183625 2.307076 7.767969 24 C 9.298507 7.566926 7.257407 1.377009 6.865711 25 C 10.624849 8.980256 8.586817 2.459438 5.389942 26 C 11.804064 10.040026 9.744988 3.737115 4.831753 27 C 13.037236 11.342104 10.982281 4.876706 3.509237 28 C 13.209752 11.690746 11.193893 5.074624 2.595205 29 C 12.175865 10.803567 10.209460 4.229437 3.510142 30 C 10.849864 9.430164 8.869390 2.845912 4.832852 31 C 14.567799 13.096792 12.564561 6.476514 1.159869 32 H 2.150799 2.100267 3.131315 8.560891 16.157593 33 H 2.150605 3.228112 2.128866 7.340371 14.523686 34 H 5.852037 4.199238 4.459656 4.091561 11.162738 35 H 7.436433 6.922614 6.593590 5.452628 10.782367 36 H 6.025202 4.877262 4.034290 2.572558 9.729402 37 H 10.053644 8.034609 8.076669 3.349953 7.730826 38 H 11.848688 9.954037 9.787912 4.091136 5.633082 39 H 13.947641 12.179430 11.880915 5.839059 3.491421 40 H 12.490697 11.277772 10.588520 4.862320 3.493120 41 H 10.072697 8.805410 8.150413 2.479542 5.649043 42 H 3.933689 3.307773 2.068831 4.963555 12.162981 43 H 4.155320 2.793142 2.085136 5.137909 12.490943 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056004 3.614092 1.517783 0.000000 15 C 4.654842 4.120643 2.693071 1.573475 0.000000 16 C 5.038190 5.037498 3.893093 2.590240 1.478393 17 C 5.759799 5.733897 4.989425 3.827473 2.450419 18 C 6.331688 5.873864 5.309216 4.374397 2.812932 19 C 5.818011 4.965207 4.518236 3.898668 2.437179 20 C 4.878531 3.906496 3.186189 2.687679 1.468870 21 C 5.475388 4.790920 2.598834 1.468531 1.585098 22 C 6.609711 6.175664 3.886448 2.620482 2.680348 23 C 8.506556 8.407141 6.088696 4.793842 4.887822 24 C 8.795543 8.379681 6.047588 4.835642 4.717441 25 C 10.194081 9.650845 7.331285 6.190364 5.944753 26 C 11.282932 10.868220 8.495773 7.333906 7.184823 27 C 12.573550 12.061124 9.705422 8.585063 8.351758 28 C 12.879487 12.170518 9.899599 8.852743 8.472444 29 C 11.946556 11.104288 8.927310 7.939534 7.458233 30 C 10.582898 9.801045 7.599513 6.570242 6.128355 31 C 14.275225 13.507098 11.260974 10.247776 9.827274 32 H 1.080222 3.136796 4.463229 4.872362 5.422542 33 H 3.150749 1.079561 2.876237 4.063196 4.429552 34 H 5.114296 5.456741 4.160454 2.759040 2.218837 35 H 7.388906 6.923227 6.350474 5.378562 3.808658 36 H 5.948077 4.887860 2.756671 2.177051 2.211846 37 H 9.280635 9.331258 7.031290 5.734903 5.865357 38 H 11.217272 10.980708 8.581499 7.387979 7.381966 39 H 13.426790 12.996864 10.610772 9.476783 9.301048 40 H 12.369672 11.384715 9.321368 8.419804 7.838521 41 H 9.905291 8.995782 6.904459 5.948996 5.399668 42 H 4.146001 2.666482 1.086265 2.176918 2.909634 43 H 3.904394 3.175223 1.092908 2.120221 3.563525 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639431 3.736317 4.063098 3.647036 2.644790 22 C 3.099919 4.140100 4.651098 4.587249 3.859701 23 C 4.749004 5.598083 6.322274 6.625509 6.125571 24 C 4.816311 5.540929 5.958085 6.140053 5.726259 25 C 6.051628 6.590455 6.814157 7.020170 6.768536 26 C 7.167234 7.706605 8.040017 8.342124 8.096226 27 C 8.355306 8.782829 8.981179 9.285554 9.141789 28 C 8.586383 8.895607 8.866469 9.092016 9.055679 29 C 7.689832 7.958139 7.780205 7.903393 7.898034 30 C 6.381961 6.755323 6.677875 6.777821 6.667287 31 C 9.942639 10.175463 10.060783 10.290235 10.328251 32 H 5.565074 6.211109 6.909996 6.552784 5.720045 33 H 5.519571 6.128557 6.022539 4.935764 3.927341 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308401 2.183999 1.088598 2.160289 3.326852 36 H 3.478508 4.389697 4.380073 3.703751 2.710572 37 H 5.578364 6.372502 7.184011 7.592893 7.136260 38 H 7.267367 7.897188 8.411162 8.766359 8.440122 39 H 9.239937 9.677465 9.946901 10.301734 10.149766 40 H 8.149412 8.314279 7.949682 7.997460 8.087838 41 H 5.790759 6.124622 5.892519 5.867682 5.777376 42 H 4.306618 5.248786 5.273361 4.272657 2.967533 43 H 4.679049 5.877255 6.294618 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093678 4.721357 3.029046 2.508472 1.400524 27 C 7.279201 5.973948 4.410346 3.779687 2.421918 28 C 7.450847 6.309428 5.209880 4.270527 2.794738 29 C 6.491340 5.521350 4.950592 3.765263 2.421938 30 C 5.131751 4.136493 3.768432 2.486132 1.399973 31 C 8.829009 7.727455 6.621134 5.705848 4.230073 32 H 6.300756 7.323041 9.049689 9.458536 10.885537 33 H 5.007851 6.460133 8.795765 8.607203 9.783376 34 H 2.958767 3.073022 4.309329 4.679895 6.007652 35 H 4.901585 5.297791 6.720984 6.270004 6.935800 36 H 1.085128 2.129157 4.479519 3.911484 4.949070 37 H 4.931959 3.482944 1.080086 2.211125 2.943507 38 H 6.288568 4.840785 2.737960 2.738085 2.162528 39 H 8.220288 6.865578 5.071768 4.653483 3.404588 40 H 6.952185 6.157076 5.889962 4.632744 3.404698 41 H 4.482517 3.743051 4.034683 2.678467 2.147337 42 H 2.758339 4.153780 6.486898 6.217224 7.368764 43 H 3.079318 4.114851 6.092299 6.150196 7.438015 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916810 13.233447 13.607427 12.724182 11.350937 33 H 11.054341 12.178794 12.173454 11.038317 9.790417 34 H 6.978878 8.239919 8.644897 7.892716 6.566186 35 H 8.115153 8.935364 8.728422 7.651888 6.682192 36 H 6.252248 7.321428 7.322290 6.251635 4.964243 37 H 2.923188 4.253366 5.283246 5.303819 4.304278 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610641 9.731584 9.776956 8.708704 7.441652 43 H 8.506162 9.732184 10.013878 9.130721 7.814728 31 32 33 34 35 31 C 0.000000 32 H 15.015929 0.000000 33 H 13.462143 4.166288 0.000000 34 H 10.032567 5.508589 6.080876 0.000000 35 H 9.832789 7.932005 7.018445 4.190830 0.000000 36 H 8.640113 6.871122 4.871164 3.968228 5.152886 37 H 6.623089 9.745347 9.773926 5.012571 7.523072 38 H 4.583197 11.782326 11.260476 6.919315 8.556530 39 H 2.675307 14.049688 13.151013 9.044118 9.888409 40 H 2.676166 13.188635 11.224806 8.475683 7.744164 41 H 4.596527 10.717797 8.918670 6.129725 5.927766 42 H 11.084952 5.195142 2.573225 4.783078 6.261050 43 H 11.377342 4.811201 3.529831 4.756753 7.320698 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590228 2.280117 0.000000 39 H 8.311046 4.707123 2.454276 0.000000 40 H 6.582404 6.321481 4.956178 4.302434 0.000000 41 H 4.185690 4.775803 4.295743 4.955199 2.475998 42 H 2.492354 7.493153 8.823824 10.686765 8.987151 43 H 3.221968 6.970012 8.510228 10.583719 9.587356 41 42 43 41 H 0.000000 42 H 6.647922 0.000000 43 H 7.215579 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252963 0.0642918 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3163103072 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2821792782 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000036 0.000026 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3054. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1804 1312. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001645 -0.000000325 0.000000098 2 9 -0.000000122 -0.000002501 -0.000000200 3 9 -0.000001300 0.000001158 -0.000000011 4 8 0.000001549 0.000000654 0.000000126 5 1 0.000001730 0.000000645 0.000000176 6 7 0.000000417 0.000001975 0.000000228 7 7 0.000001344 0.000001352 0.000000178 8 7 0.000000578 0.000001926 0.000000072 9 7 -0.000000017 -0.000000007 -0.000000007 10 7 -0.000001715 -0.000001523 -0.000000219 11 6 0.000001212 0.000001315 0.000000203 12 6 -0.000000038 0.000002149 0.000000189 13 6 0.000000371 0.000001920 0.000000188 14 6 0.000000443 0.000000713 0.000000082 15 6 -0.000000049 0.000000215 0.000000198 16 6 0.000000050 -0.000000902 -0.000000054 17 6 -0.000000501 -0.000001598 -0.000000193 18 6 -0.000001316 -0.000001264 -0.000000222 19 6 -0.000001937 -0.000000745 -0.000000147 20 6 -0.000001367 0.000000400 -0.000000143 21 6 0.000000182 0.000000678 -0.000000076 22 6 0.000000418 0.000000166 0.000000078 23 6 0.000001463 -0.000000683 0.000000065 24 6 0.000000452 -0.000000500 -0.000000021 25 6 0.000000044 -0.000000689 -0.000000054 26 6 0.000000548 -0.000001017 -0.000000052 27 6 0.000000123 -0.000001202 -0.000000064 28 6 -0.000000884 -0.000001137 -0.000000123 29 6 -0.000001423 -0.000000781 -0.000000117 30 6 -0.000000951 -0.000000604 -0.000000118 31 6 -0.000001348 -0.000001316 -0.000000204 32 1 0.000001700 0.000001109 0.000000173 33 1 -0.000000693 0.000002513 0.000000126 34 1 0.000000881 -0.000001093 -0.000000010 35 1 -0.000001970 -0.000002015 -0.000000271 36 1 -0.000000505 0.000001124 0.000000070 37 1 0.000001978 -0.000001076 0.000000062 38 1 0.000001326 -0.000001123 0.000000006 39 1 0.000000523 -0.000001495 -0.000000075 40 1 -0.000002175 -0.000000679 -0.000000190 41 1 -0.000001368 -0.000000305 -0.000000121 42 1 -0.000000296 0.000002202 0.000000129 43 1 0.000000999 0.000002367 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002513 RMS 0.000001004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000045 Search for a local minimum. Step number 81 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 81 DE= -7.82D-11 DEPred=-7.96D-11 R= 9.83D-01 Trust test= 9.83D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00147 0.00238 0.00248 0.00949 0.01111 Eigenvalues --- 0.01219 0.01503 0.01516 0.01582 0.01806 Eigenvalues --- 0.01881 0.01922 0.01978 0.02046 0.02096 Eigenvalues --- 0.02099 0.02150 0.02159 0.02166 0.02196 Eigenvalues --- 0.02206 0.02213 0.02225 0.02256 0.02377 Eigenvalues --- 0.02463 0.02519 0.02544 0.02608 0.02701 Eigenvalues --- 0.02830 0.03336 0.04936 0.05289 0.05444 Eigenvalues --- 0.05706 0.05969 0.06556 0.06952 0.07334 Eigenvalues --- 0.07641 0.08304 0.09144 0.09956 0.12150 Eigenvalues --- 0.13078 0.15163 0.15828 0.15889 0.15966 Eigenvalues --- 0.16001 0.16002 0.16012 0.16036 0.16122 Eigenvalues --- 0.16687 0.17779 0.18584 0.20156 0.20824 Eigenvalues --- 0.22021 0.22426 0.22880 0.22971 0.23848 Eigenvalues --- 0.23958 0.24427 0.24527 0.24634 0.24955 Eigenvalues --- 0.25011 0.25295 0.25622 0.26006 0.28019 Eigenvalues --- 0.28953 0.30126 0.30535 0.30849 0.32311 Eigenvalues --- 0.33215 0.33580 0.34384 0.34759 0.34990 Eigenvalues --- 0.35107 0.35157 0.35253 0.35348 0.35417 Eigenvalues --- 0.35430 0.35451 0.35620 0.35663 0.35783 Eigenvalues --- 0.35992 0.36153 0.36639 0.40564 0.40961 Eigenvalues --- 0.42214 0.42545 0.44447 0.45826 0.46635 Eigenvalues --- 0.46719 0.47908 0.48515 0.49059 0.50572 Eigenvalues --- 0.50761 0.51117 0.51965 0.52452 0.53306 Eigenvalues --- 0.55111 0.56638 0.56870 0.58175 0.61226 Eigenvalues --- 0.64598 0.68333 1.28470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.16572754D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.97764 0.02236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 -0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 -0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 -0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 -0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 -0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 -0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 0.00000 -0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 -0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73614 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 -0.00000 -0.00000 2.55418 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 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-0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.965079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708068 5.250757 7.303191 2 9 0 -1.091594 8.017479 3.885167 3 9 0 3.926326 9.708377 4.030379 4 8 0 3.114433 5.636640 4.849339 5 1 0 3.289042 5.419103 3.912005 6 7 0 5.231361 7.470072 0.931297 7 7 0 4.367636 6.040625 2.442229 8 7 0 4.965567 7.083318 3.066996 9 7 0 2.060514 7.508357 8.471416 10 7 0 -0.517413 9.401921 15.385899 11 6 0 4.551004 6.321901 1.164608 12 6 0 5.469512 7.922538 2.151291 13 6 0 4.957402 7.164357 4.517658 14 6 0 3.556731 6.923834 5.050515 15 6 0 2.444214 8.031710 4.946877 16 6 0 1.085422 7.559545 4.605721 17 6 0 0.142488 8.435608 4.209668 18 6 0 0.383076 9.855022 4.363927 19 6 0 1.672040 10.260682 4.334282 20 6 0 2.684684 9.396685 4.460465 21 6 0 3.107282 7.546333 6.302342 22 6 0 2.326249 6.878733 7.363695 23 6 0 1.051689 5.472460 8.871406 24 6 0 1.337736 6.723957 9.342314 25 6 0 0.940413 7.282703 10.649325 26 6 0 0.404804 6.470870 11.657053 27 6 0 0.026007 7.010873 12.875455 28 6 0 0.185238 8.382415 13.105115 29 6 0 0.725820 9.203157 12.109322 30 6 0 1.099020 8.652057 10.893539 31 6 0 -0.203332 8.946359 14.366530 32 1 0 4.181070 5.675199 0.382428 33 1 0 5.988422 8.832207 2.413373 34 1 0 0.853045 6.506330 4.692637 35 1 0 -0.451566 10.488776 4.658503 36 1 0 3.749318 8.320835 6.709082 37 1 0 0.490844 4.681452 9.347163 38 1 0 0.289902 5.404114 11.500363 39 1 0 -0.386451 6.375166 13.650496 40 1 0 0.849752 10.264936 12.289458 41 1 0 1.518110 9.281380 10.117712 42 1 0 5.348600 8.135703 4.806488 43 1 0 5.602512 6.381448 4.924271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213036 0.000000 3 F 5.958385 5.297145 0.000000 4 O 2.854497 4.928355 4.231892 0.000000 5 H 3.745392 5.093353 4.337974 0.977960 0.000000 6 N 7.611832 7.000340 4.039485 4.816006 4.106543 7 N 5.596976 5.982743 4.021117 2.743702 1.926109 8 N 5.649330 6.183143 2.983131 2.948953 2.508862 9 N 2.566268 5.588261 5.295673 4.211117 5.163574 10 N 9.354951 11.597982 12.197892 11.763789 12.728008 11 C 6.849221 6.489633 4.480077 4.013797 3.155279 12 C 6.915847 6.787006 3.016888 4.248669 3.757892 13 C 4.688201 6.141515 2.787937 2.416706 2.489207 14 C 3.360252 4.915386 2.988471 1.375852 1.905801 15 C 3.718579 3.691797 2.418230 2.488989 2.934350 16 C 3.604794 2.338439 3.608218 2.806029 3.149392 17 C 4.707888 1.342792 3.996189 4.132295 4.369063 18 C 5.620866 2.404252 3.561935 5.048830 5.322241 19 C 5.823665 3.587664 2.340770 4.871093 5.121904 20 C 5.120898 4.061213 1.350482 3.804451 4.060445 21 C 2.868652 4.867779 3.241464 2.399624 3.204974 22 C 1.742446 5.007849 4.655978 2.913077 3.869322 23 C 1.714434 5.994444 7.045714 4.523150 5.440979 24 C 2.542733 6.111897 6.619986 4.952346 5.915952 25 C 3.989325 7.100899 7.655718 6.409034 7.374316 26 C 4.705666 8.064330 9.002707 7.374483 8.331315 27 C 6.080910 9.115238 10.036155 8.708928 9.670810 28 C 6.766729 9.315091 9.904784 9.180266 10.145348 29 C 6.299617 8.505618 8.704471 8.434030 9.385370 30 C 4.983009 7.370125 7.497495 7.048898 7.999375 31 C 8.197664 10.559867 11.156647 10.608427 11.573042 32 H 7.361579 6.749551 5.444168 4.592657 3.649549 33 H 7.420144 7.277127 2.763082 4.940182 4.602372 34 H 3.020351 2.591756 4.487399 2.427919 2.779483 35 H 6.252619 2.667394 4.491047 6.024615 6.344366 36 H 3.734307 5.612571 3.021929 3.326654 4.056543 37 H 2.446132 6.592919 8.083360 5.293960 6.157514 38 H 4.432941 8.168807 9.356865 7.229672 8.159549 39 H 6.777875 9.927540 11.056989 9.500630 10.452823 40 H 7.123311 8.913584 8.831050 9.050153 9.980679 41 H 4.919709 6.874054 6.560294 6.602130 7.520916 42 H 5.273511 6.506836 2.257989 3.352411 3.524457 43 H 4.701533 6.969030 3.831070 2.598248 2.702395 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179800 6.620283 6.150427 0.000000 10 N 15.675330 14.237296 13.681899 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408455 12 C 1.322811 2.200085 1.340435 7.192829 14.600914 13 C 3.609779 2.432695 1.452947 4.913501 12.373316 14 C 4.480035 2.870675 2.438155 3.779272 11.382431 15 C 4.920214 3.733260 3.284908 3.583783 10.937180 16 C 5.540596 4.214350 4.201190 3.987107 11.053310 17 C 6.129976 5.168333 5.137751 4.764569 11.237320 18 C 6.401312 5.841170 5.510318 5.019173 11.067974 19 C 5.660086 5.353035 4.748577 4.984184 11.299089 20 C 4.759457 4.262481 3.534948 4.476952 11.385015 21 C 5.776301 4.330834 3.759664 2.408743 9.954527 22 C 7.082733 5.393562 5.046730 1.301571 8.877423 23 C 9.192684 7.256213 7.183626 2.307075 7.767971 24 C 9.298506 7.566928 7.257404 1.377009 6.865711 25 C 10.624848 8.980258 8.586812 2.459437 5.389942 26 C 11.804063 10.040026 9.744985 3.737117 4.831753 27 C 13.037235 11.342104 10.982276 4.876707 3.509237 28 C 13.209753 11.690747 11.193884 5.074623 2.595205 29 C 12.175867 10.803570 10.209448 4.229434 3.510141 30 C 10.849866 9.430167 8.869380 2.845909 4.832852 31 C 14.567800 13.096793 12.564550 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560896 16.157609 33 H 2.150605 3.228112 2.128866 7.340363 14.523667 34 H 5.852019 4.199234 4.459648 4.091602 11.162815 35 H 7.436417 6.922616 6.593586 5.452683 10.782514 36 H 6.025201 4.877265 4.034291 2.572548 9.729383 37 H 10.053641 8.034611 8.076670 3.349953 7.730831 38 H 11.848686 9.954037 9.787913 4.091140 5.633082 39 H 13.947640 12.179429 11.880911 5.839060 3.491421 40 H 12.490700 11.277776 10.588505 4.862316 3.493119 41 H 10.072700 8.805414 8.150401 2.479536 5.649042 42 H 3.933690 3.307774 2.068831 4.963544 12.162950 43 H 4.155322 2.793137 2.085136 5.137889 12.490892 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056004 3.614088 1.517783 0.000000 15 C 4.654843 4.120636 2.693072 1.573475 0.000000 16 C 5.038182 5.037483 3.893091 2.590240 1.478393 17 C 5.759789 5.733877 4.989422 3.827472 2.450420 18 C 6.331683 5.873847 5.309215 4.374397 2.812932 19 C 5.818012 4.965195 4.518236 3.898667 2.437179 20 C 4.878537 3.906490 3.186189 2.687679 1.468870 21 C 5.475389 4.790917 2.598836 1.468531 1.585098 22 C 6.609711 6.175661 3.886447 2.620482 2.680352 23 C 8.506556 8.407139 6.088697 4.793843 4.887823 24 C 8.795545 8.379676 6.047581 4.835642 4.717455 25 C 10.194084 9.650839 7.331271 6.190362 5.944774 26 C 11.282933 10.868216 8.495766 7.333906 7.184838 27 C 12.573552 12.061118 9.705410 8.585062 8.351778 28 C 12.879493 12.170509 9.899577 8.852740 8.472474 29 C 11.946566 11.104277 8.927281 7.939530 7.458270 30 C 10.582906 9.801035 7.599487 6.570238 6.128390 31 C 14.275232 13.507088 11.260949 10.247772 9.827307 32 H 1.080222 3.136796 4.463228 4.872362 5.422545 33 H 3.150749 1.079561 2.876237 4.063191 4.429542 34 H 5.114284 5.456725 4.160451 2.759040 2.218838 35 H 7.388901 6.923211 6.350474 5.378562 3.808658 36 H 5.948078 4.887859 2.756673 2.177050 2.211845 37 H 9.280634 9.331256 7.031292 5.734904 5.865356 38 H 11.217270 10.980708 8.581502 7.387981 7.381972 39 H 13.426790 12.996860 10.610764 9.476782 9.301064 40 H 12.369684 11.384702 9.321333 8.419798 7.838565 41 H 9.905303 8.995770 6.904427 5.948990 5.399711 42 H 4.146001 2.666482 1.086265 2.176918 2.909636 43 H 3.904393 3.175227 1.092908 2.120221 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384524 1.351616 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639435 3.736322 4.063102 3.647036 2.644788 22 C 3.099932 4.140116 4.651110 4.587256 3.859703 23 C 4.749014 5.598097 6.322283 6.625512 6.125571 24 C 4.816345 5.540977 5.958127 6.140079 5.726272 25 C 6.051679 6.590527 6.814226 7.020214 6.768558 26 C 7.167269 7.706656 8.040066 8.342155 8.096242 27 C 8.355352 8.782898 8.981247 9.285598 9.141812 28 C 8.586451 8.895709 8.866571 9.092084 9.055714 29 C 7.689916 7.958262 7.780331 7.903477 7.898077 30 C 6.382039 6.755437 6.677989 6.777897 6.667326 31 C 9.942713 10.175574 10.060896 10.290310 10.328289 32 H 5.565069 6.211100 6.909993 6.552788 5.720053 33 H 5.519553 6.128533 6.022517 4.935745 3.927328 34 H 1.082042 2.111934 3.397449 3.859317 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478511 4.389701 4.380076 3.703751 2.710568 37 H 5.578370 6.372511 7.184016 7.592892 7.136257 38 H 7.267381 7.897209 8.411182 8.766372 8.440128 39 H 9.239974 9.677522 9.946956 10.301770 10.149784 40 H 8.149509 8.314425 7.949834 7.997562 8.087890 41 H 5.790853 6.124757 5.892657 5.867776 5.777424 42 H 4.306618 5.248785 5.273362 4.272658 2.967534 43 H 4.679048 5.877252 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093680 4.721359 3.029045 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450845 6.309428 5.209882 4.270528 2.794738 29 C 6.491335 5.521349 4.950595 3.765263 2.421938 30 C 5.131746 4.136491 3.768434 2.486132 1.399973 31 C 8.829007 7.727454 6.621136 5.705849 4.230073 32 H 6.300758 7.323042 9.049689 9.458541 10.885545 33 H 5.007846 6.460129 8.795762 8.607196 9.783366 34 H 2.958773 3.073038 4.309345 4.679933 6.007704 35 H 4.901589 5.297804 6.720994 6.270052 6.935881 36 H 1.085128 2.129155 4.479519 3.911478 4.949058 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288573 4.840788 2.737957 2.738086 2.162528 39 H 8.220289 6.865579 5.071768 4.653483 3.404588 40 H 6.952179 6.157073 5.889965 4.632744 3.404698 41 H 4.482510 3.743048 4.034687 2.678468 2.147337 42 H 2.758341 4.153780 6.486900 6.217216 7.368749 43 H 3.079320 4.114848 6.092300 6.150181 7.437988 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916813 13.233453 13.607441 12.724200 11.350954 33 H 11.054335 12.178786 12.173438 11.038297 9.790399 34 H 6.978916 8.239967 8.644966 7.892798 6.566264 35 H 8.115211 8.935446 8.728547 7.652043 6.682329 36 H 6.252245 7.321421 7.322274 6.251610 4.964218 37 H 2.923185 4.253366 5.283249 5.303824 4.304284 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610635 9.731571 9.776931 8.708670 7.441622 43 H 8.506146 9.732158 10.013837 9.130669 7.814682 31 32 33 34 35 31 C 0.000000 32 H 15.015944 0.000000 33 H 13.462125 4.166288 0.000000 34 H 10.032640 5.508578 6.080858 0.000000 35 H 9.832928 7.932001 7.018423 4.190829 0.000000 36 H 8.640094 6.871124 4.871160 3.968233 5.152889 37 H 6.623093 9.745346 9.773923 5.012582 7.523077 38 H 4.583197 11.782323 11.260477 6.919331 8.556554 39 H 2.675308 14.049691 13.151007 9.044157 9.888476 40 H 2.676166 13.188659 11.224780 8.475778 7.744353 41 H 4.596527 10.717819 8.918648 6.129816 5.927933 42 H 11.084923 5.195143 2.573226 4.783078 6.261052 43 H 11.377295 4.811198 3.529838 4.756751 7.320698 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590235 2.280107 0.000000 39 H 8.311043 4.707121 2.454275 0.000000 40 H 6.582371 6.321488 4.956177 4.302434 0.000000 41 H 4.185653 4.775810 4.295743 4.955199 2.475998 42 H 2.492357 7.493155 8.823829 10.686757 8.987108 43 H 3.221971 6.970014 8.510228 10.583700 9.587292 41 42 43 41 H 0.000000 42 H 6.647881 0.000000 43 H 7.215522 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252944 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3148121887 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2806811983 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000017 0.000002 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2493. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1872 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2493. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3336 361. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001662 -0.000000261 0.000000124 2 9 -0.000000172 -0.000002511 -0.000000208 3 9 -0.000001439 0.000001194 0.000000009 4 8 0.000001609 0.000000719 0.000000108 5 1 0.000001741 0.000000625 0.000000180 6 7 0.000000297 0.000001922 0.000000079 7 7 0.000001370 0.000001396 0.000000126 8 7 0.000000412 0.000001809 0.000000238 9 7 -0.000000071 -0.000000013 -0.000000110 10 7 -0.000001733 -0.000001534 -0.000000235 11 6 0.000001229 0.000001364 0.000000226 12 6 0.000000102 0.000002106 0.000000216 13 6 0.000000516 0.000001958 0.000000201 14 6 0.000000245 0.000000373 0.000000055 15 6 -0.000000054 0.000000581 0.000000030 16 6 0.000000112 -0.000000901 -0.000000022 17 6 -0.000000467 -0.000001647 -0.000000098 18 6 -0.000001479 -0.000001466 -0.000000169 19 6 -0.000001668 -0.000000434 -0.000000133 20 6 -0.000001310 0.000000107 -0.000000216 21 6 0.000000259 0.000000679 0.000000006 22 6 0.000000476 0.000000165 0.000000049 23 6 0.000001523 -0.000000703 0.000000074 24 6 0.000000416 -0.000000530 0.000000041 25 6 0.000000064 -0.000000670 -0.000000015 26 6 0.000000569 -0.000001006 -0.000000082 27 6 0.000000144 -0.000001219 -0.000000070 28 6 -0.000000884 -0.000001173 -0.000000195 29 6 -0.000001415 -0.000000759 -0.000000166 30 6 -0.000000968 -0.000000631 -0.000000097 31 6 -0.000001351 -0.000001256 -0.000000109 32 1 0.000001719 0.000001133 0.000000193 33 1 -0.000000695 0.000002616 0.000000148 34 1 0.000000885 -0.000001078 0.000000012 35 1 -0.000002023 -0.000001965 -0.000000320 36 1 -0.000000491 0.000001107 0.000000085 37 1 0.000001931 -0.000001092 0.000000070 38 1 0.000001337 -0.000001136 0.000000014 39 1 0.000000538 -0.000001507 -0.000000058 40 1 -0.000002216 -0.000000674 -0.000000203 41 1 -0.000001405 -0.000000288 -0.000000132 42 1 -0.000000325 0.000002215 0.000000126 43 1 0.000001010 0.000002382 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002616 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000040 Search for a local minimum. Step number 82 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 82 DE= -7.00D-11 DEPred=-1.97D-11 R= 3.56D+00 Trust test= 3.56D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00156 0.00258 0.00260 0.00956 0.01108 Eigenvalues --- 0.01225 0.01497 0.01513 0.01581 0.01805 Eigenvalues --- 0.01881 0.01924 0.01970 0.02047 0.02091 Eigenvalues --- 0.02099 0.02149 0.02158 0.02166 0.02197 Eigenvalues --- 0.02206 0.02213 0.02226 0.02253 0.02374 Eigenvalues --- 0.02466 0.02516 0.02545 0.02604 0.02725 Eigenvalues --- 0.02847 0.03332 0.04912 0.05271 0.05483 Eigenvalues --- 0.05689 0.05961 0.06555 0.06916 0.07332 Eigenvalues --- 0.07656 0.08306 0.09122 0.10033 0.12199 Eigenvalues --- 0.13023 0.15030 0.15816 0.15890 0.15960 Eigenvalues --- 0.16000 0.16002 0.16011 0.16033 0.16118 Eigenvalues --- 0.16724 0.17758 0.18563 0.20211 0.20844 Eigenvalues --- 0.22022 0.22410 0.22846 0.22964 0.23840 Eigenvalues --- 0.23945 0.24414 0.24521 0.24612 0.24960 Eigenvalues --- 0.25009 0.25285 0.25562 0.26006 0.27953 Eigenvalues --- 0.29006 0.30045 0.30423 0.30818 0.32286 Eigenvalues --- 0.33237 0.33680 0.34373 0.34737 0.34991 Eigenvalues --- 0.35107 0.35161 0.35249 0.35342 0.35416 Eigenvalues --- 0.35432 0.35451 0.35612 0.35662 0.35783 Eigenvalues --- 0.35992 0.36160 0.36680 0.40499 0.41037 Eigenvalues --- 0.42217 0.42545 0.44233 0.45826 0.46599 Eigenvalues --- 0.46673 0.47898 0.48381 0.48953 0.50566 Eigenvalues --- 0.50642 0.51081 0.51922 0.52424 0.53284 Eigenvalues --- 0.55049 0.56645 0.56852 0.58156 0.61197 Eigenvalues --- 0.64585 0.68429 1.28463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.27876482D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56267434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55418 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86591 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 -0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 -0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 0.00000 0.00000 0.00000 0.00000 1.87610 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A26 2.02659 -0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 -0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A30 2.09352 0.00000 0.00000 0.00000 0.00000 2.09353 A31 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 -0.00000 0.00000 0.00000 0.00000 2.08296 A37 2.03795 0.00000 0.00000 0.00000 0.00000 2.03796 A38 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 -0.00000 0.00000 -0.00000 -0.00000 2.16806 A40 2.12496 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A41 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 -0.00000 0.00000 -0.00000 -0.00000 2.11427 A43 2.10334 0.00000 0.00000 0.00000 0.00000 2.10335 A44 2.19285 -0.00000 0.00000 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3.12271 D5 -0.85000 0.00000 0.00000 0.00001 0.00001 -0.84999 D6 1.68290 -0.00000 0.00000 0.00001 0.00001 1.68291 D7 2.90549 0.00000 0.00000 0.00001 0.00001 2.90550 D8 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13431 0.00000 0.00000 0.00000 0.00000 3.13431 D10 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D11 -3.13171 0.00000 0.00000 0.00000 0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D13 3.11875 0.00000 0.00000 -0.00000 -0.00000 3.11875 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 0.00000 0.00000 -0.00000 -0.00000 -3.13679 D16 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D17 3.13467 -0.00000 0.00000 -0.00000 -0.00000 3.13467 D18 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D19 0.01826 -0.00000 0.00000 0.00000 0.00000 0.01826 D20 -0.84109 -0.00000 0.00000 -0.00001 -0.00001 -0.84111 D21 -2.99359 -0.00000 0.00000 -0.00001 -0.00001 -2.99360 D22 1.21647 -0.00000 0.00000 -0.00001 -0.00001 1.21645 D23 2.27307 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0.00000 0.00000 0.00000 2.44632 D42 -0.10411 0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07995 -0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 -0.00000 0.00000 -0.00000 -0.00000 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88749 -0.00000 0.00000 0.00001 0.00001 -2.88748 D48 0.27080 -0.00000 0.00000 0.00001 0.00001 0.27081 D49 -0.26608 0.00000 0.00000 0.00001 0.00001 -0.26608 D50 2.89220 0.00000 0.00000 0.00001 0.00001 2.89221 D51 2.29319 0.00000 0.00000 0.00001 0.00001 2.29320 D52 -0.83171 0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04288 -0.00000 0.00000 -0.00001 -0.00001 0.04287 D54 3.07870 -0.00000 0.00000 -0.00001 -0.00001 3.07869 D55 -2.52964 -0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 0.00000 0.00000 -0.00001 -0.00001 0.50617 D57 1.20083 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04654 0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22919 0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13068 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20536 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00001 -0.00001 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00001 -0.00001 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69895 0.00000 0.00000 0.00001 0.00001 2.69896 D73 2.78065 0.00000 0.00000 0.00001 0.00001 2.78065 D74 -0.25188 -0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06325 0.00000 0.00000 0.00002 0.00002 -0.06324 D76 3.06194 0.00000 0.00000 0.00002 0.00002 3.06196 D77 1.27094 0.00000 0.00000 0.00002 0.00002 1.27096 D78 -1.88705 0.00000 0.00000 0.00002 0.00002 -1.88703 D79 -2.67954 0.00000 0.00000 0.00002 0.00002 -2.67953 D80 0.44565 0.00000 0.00000 0.00002 0.00002 0.44566 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13962 0.00000 0.00000 -0.00000 -0.00000 3.13962 D83 -3.12179 0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95345 0.00000 0.00000 0.00002 0.00002 -2.95343 D86 0.18855 0.00000 0.00000 0.00002 0.00002 0.18857 D87 0.19849 0.00000 0.00000 0.00002 0.00002 0.19850 D88 -2.94270 0.00000 0.00000 0.00002 0.00002 -2.94269 D89 -3.13236 -0.00000 0.00000 -0.00000 -0.00000 -3.13236 D90 0.02159 -0.00000 0.00000 0.00000 0.00000 0.02159 D91 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13434 D94 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D95 -0.00686 0.00000 0.00000 0.00000 0.00000 -0.00686 D96 3.13581 0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.361932D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708089 5.250746 7.303199 2 9 0 -1.091586 8.017501 3.885186 3 9 0 3.926346 9.708377 4.030401 4 8 0 3.114428 5.636638 4.849334 5 1 0 3.289037 5.419101 3.912000 6 7 0 5.231332 7.470077 0.931289 7 7 0 4.367632 6.040616 2.442223 8 7 0 4.965561 7.083311 3.066989 9 7 0 2.060519 7.508353 8.471416 10 7 0 -0.517440 9.401927 15.385884 11 6 0 4.550987 6.321899 1.164601 12 6 0 5.469490 7.922540 2.151283 13 6 0 4.957404 7.164346 4.517651 14 6 0 3.556735 6.923828 5.050514 15 6 0 2.444224 8.031714 4.946887 16 6 0 1.085428 7.559556 4.605737 17 6 0 0.142498 8.435624 4.209683 18 6 0 0.383095 9.855036 4.363938 19 6 0 1.672061 10.260692 4.334293 20 6 0 2.684700 9.396688 4.460479 21 6 0 3.107296 7.546324 6.302346 22 6 0 2.326262 6.878726 7.363699 23 6 0 1.051704 5.472452 8.871411 24 6 0 1.337743 6.723952 9.342315 25 6 0 0.940412 7.282701 10.649322 26 6 0 0.404822 6.470865 11.657059 27 6 0 0.026018 7.010870 12.875457 28 6 0 0.185223 8.382417 13.105106 29 6 0 0.725785 9.203162 12.109304 30 6 0 1.098993 8.652060 10.893524 31 6 0 -0.203354 8.946364 14.366518 32 1 0 4.181052 5.675197 0.382422 33 1 0 5.988393 8.832213 2.413364 34 1 0 0.853045 6.506343 4.692658 35 1 0 -0.451544 10.488796 4.658508 36 1 0 3.749341 8.320820 6.709087 37 1 0 0.490861 4.681444 9.347169 38 1 0 0.289943 5.404106 11.500377 39 1 0 -0.386424 6.375162 13.650505 40 1 0 0.849696 10.264946 12.289431 41 1 0 1.518068 9.281385 10.117691 42 1 0 5.348609 8.135689 4.806483 43 1 0 5.602513 6.381432 4.924257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213054 0.000000 3 F 5.958384 5.297149 0.000000 4 O 2.854497 4.928351 4.231893 0.000000 5 H 3.745393 5.093354 4.337980 0.977960 0.000000 6 N 7.611827 7.000319 4.039489 4.816001 4.106537 7 N 5.596977 5.982748 4.021133 2.743703 1.926108 8 N 5.649327 6.183137 2.983136 2.948951 2.508858 9 N 2.566267 5.588247 5.295662 4.211118 5.163575 10 N 9.354950 11.597946 12.197875 11.763790 12.728008 11 C 6.849220 6.489628 4.480091 4.013794 3.155275 12 C 6.915841 6.786984 3.016884 4.248664 3.757886 13 C 4.688196 6.141511 2.787936 2.416706 2.489205 14 C 3.360250 4.915384 2.988471 1.375851 1.905801 15 C 3.718586 3.691797 2.418229 2.488991 2.934356 16 C 3.604804 2.338439 3.608221 2.806028 3.149399 17 C 4.707904 1.342792 3.996191 4.132292 4.369065 18 C 5.620886 2.404251 3.561935 5.048829 5.322243 19 C 5.823681 3.587666 2.340769 4.871095 5.121908 20 C 5.120904 4.061213 1.350482 3.804451 4.060449 21 C 2.868652 4.867780 3.241458 2.399624 3.204975 22 C 1.742446 5.007849 4.655972 2.913077 3.869324 23 C 1.714434 5.994448 7.045708 4.523150 5.440980 24 C 2.542732 6.111887 6.619976 4.952346 5.915953 25 C 3.989325 7.100879 7.655705 6.409035 7.374317 26 C 4.705666 8.064324 9.002695 7.374483 8.331317 27 C 6.080910 9.115225 10.036141 8.708929 9.670811 28 C 6.766728 9.315059 9.904768 9.180267 10.145349 29 C 6.299617 8.505572 8.704454 8.434031 9.385370 30 C 4.983008 7.370082 7.497479 7.048899 7.999375 31 C 8.197663 10.559833 11.156630 10.608428 11.573043 32 H 7.361579 6.749552 5.444186 4.592655 3.649547 33 H 7.420134 7.277096 2.763062 4.940175 4.602365 34 H 3.020356 2.591756 4.487403 2.427918 2.779493 35 H 6.252645 2.667392 4.491046 6.024617 6.344370 36 H 3.734305 5.612574 3.021920 3.326654 4.056543 37 H 2.446133 6.592926 8.083356 5.293960 6.157515 38 H 4.432941 8.168819 9.356855 7.229672 8.159550 39 H 6.777875 9.927537 11.056975 9.500630 10.452824 40 H 7.123311 8.913525 8.831032 9.050154 9.980679 41 H 4.919708 6.873996 6.560277 6.602131 7.520916 42 H 5.273507 6.506832 2.257982 3.352411 3.524455 43 H 4.701526 6.969028 3.831067 2.598249 2.702390 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179794 6.620287 6.150428 0.000000 10 N 15.675323 14.237300 13.681903 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810227 15.408453 12 C 1.322811 2.200085 1.340435 7.192824 14.600911 13 C 3.609778 2.432694 1.452947 4.913506 12.373326 14 C 4.480031 2.870680 2.438155 3.779273 11.382432 15 C 4.920207 3.733271 3.284909 3.583774 10.937166 16 C 5.540586 4.214361 4.201188 3.987092 11.053284 17 C 6.129957 5.168339 5.137746 4.764557 11.237292 18 C 6.401290 5.841175 5.510311 5.019168 11.067953 19 C 5.660069 5.353043 4.748573 4.984181 11.299074 20 C 4.759448 4.262492 3.534947 4.476944 11.385000 21 C 5.776296 4.330838 3.759663 2.408744 9.954529 22 C 7.082728 5.393566 5.046729 1.301571 8.877423 23 C 9.192678 7.256215 7.183624 2.307076 7.767970 24 C 9.298500 7.566931 7.257404 1.377009 6.865711 25 C 10.624842 8.980261 8.586813 2.459437 5.389942 26 C 11.804057 10.040029 9.744985 3.737115 4.831753 27 C 13.037228 11.342107 10.982276 4.876706 3.509237 28 C 13.209746 11.690751 11.193887 5.074623 2.595205 29 C 12.175860 10.803574 10.209453 4.229435 3.510142 30 C 10.849859 9.430172 8.869384 2.845910 4.832852 31 C 14.567794 13.096797 12.564553 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560896 16.157606 33 H 2.150605 3.228113 2.128866 7.340354 14.523661 34 H 5.852015 4.199248 4.459650 4.091580 11.162783 35 H 7.436391 6.922621 6.593579 5.452685 10.782496 36 H 6.025198 4.877268 4.034290 2.572553 9.729390 37 H 10.053635 8.034612 8.076668 3.349953 7.730829 38 H 11.848679 9.954037 9.787910 4.091137 5.633082 39 H 13.947633 12.179432 11.880910 5.839059 3.491421 40 H 12.490693 11.277781 10.588512 4.862318 3.493120 41 H 10.072693 8.805420 8.150407 2.479540 5.649043 42 H 3.933690 3.307774 2.068832 4.963549 12.162962 43 H 4.155324 2.793131 2.085135 5.137899 12.490911 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056005 3.614083 1.517783 0.000000 15 C 4.654847 4.120626 2.693073 1.573478 0.000000 16 C 5.038185 5.037470 3.893090 2.590239 1.478392 17 C 5.759786 5.733856 4.989419 3.827472 2.450419 18 C 6.331677 5.873823 5.309213 4.374399 2.812932 19 C 5.818011 4.965174 4.518236 3.898671 2.437181 20 C 4.878541 3.906476 3.186190 2.687681 1.468869 21 C 5.475389 4.790911 2.598835 1.468530 1.585098 22 C 6.609710 6.175655 3.886448 2.620481 2.680350 23 C 8.506554 8.407133 6.088696 4.793842 4.887824 24 C 8.795543 8.379671 6.047584 4.835642 4.717449 25 C 10.194082 9.650834 7.331277 6.190362 5.944765 26 C 11.282931 10.868210 8.495767 7.333905 7.184832 27 C 12.573550 12.061113 9.705413 8.585061 8.351770 28 C 12.879490 12.170505 9.899585 8.852741 8.472462 29 C 11.946563 11.104275 8.927294 7.939532 7.458253 30 C 10.582904 9.801032 7.599499 6.570240 6.128374 31 C 14.275229 13.507085 11.260959 10.247773 9.827293 32 H 1.080222 3.136796 4.463228 4.872364 5.422553 33 H 3.150749 1.079561 2.876238 4.063183 4.429524 34 H 5.114292 5.456717 4.160451 2.759039 2.218837 35 H 7.388893 6.923185 6.350475 5.378566 3.808660 36 H 5.948078 4.887854 2.756672 2.177050 2.211845 37 H 9.280632 9.331250 7.031291 5.734903 5.865357 38 H 11.217268 10.980701 8.581498 7.387978 7.381970 39 H 13.426788 12.996854 10.610764 9.476781 9.301058 40 H 12.369681 11.384701 9.321349 8.419801 7.838545 41 H 9.905300 8.995769 6.904443 5.948993 5.399690 42 H 4.146002 2.666483 1.086265 2.176918 2.909635 43 H 3.904390 3.175231 1.092908 2.120221 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639434 3.736324 4.063108 3.647043 2.644789 22 C 3.099928 4.140117 4.651117 4.587262 3.859702 23 C 4.749012 5.598102 6.322294 6.625521 6.125572 24 C 4.816333 5.540968 5.958127 6.140080 5.726267 25 C 6.051660 6.590511 6.814217 7.020208 6.768549 26 C 7.167259 7.706652 8.040068 8.342157 8.096236 27 C 8.355338 8.782888 8.981244 9.285596 9.141804 28 C 8.586427 8.895684 8.866554 9.092071 9.055700 29 C 7.689883 7.958225 7.780300 7.903455 7.898059 30 C 6.382007 6.755402 6.677961 6.777877 6.667309 31 C 9.942687 10.175547 10.060875 10.290295 10.328275 32 H 5.565077 6.211103 6.909993 6.552792 5.720062 33 H 5.519531 6.128502 6.022481 4.935711 3.927303 34 H 1.082042 2.111934 3.397449 3.859320 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478510 4.389705 4.380086 3.703760 2.710570 37 H 5.578370 6.372518 7.184029 7.592903 7.136260 38 H 7.267381 7.897218 8.411196 8.766381 8.440127 39 H 9.239965 9.677519 9.946960 10.301772 10.149778 40 H 8.149470 8.314377 7.949791 7.997532 8.087868 41 H 5.790812 6.124709 5.892615 5.867746 5.777402 42 H 4.306616 5.248783 5.273360 4.272658 2.967533 43 H 4.679047 5.877251 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093679 4.721357 3.029046 2.508472 1.400524 27 C 7.279201 5.973948 4.410346 3.779688 2.421918 28 C 7.450845 6.309428 5.209881 4.270527 2.794738 29 C 6.491338 5.521349 4.950594 3.765263 2.421938 30 C 5.131749 4.136492 3.768433 2.486132 1.399973 31 C 8.829008 7.727454 6.621136 5.705849 4.230073 32 H 6.300760 7.323043 9.049688 9.458540 10.885543 33 H 5.007836 6.460119 8.795753 8.607188 9.783359 34 H 2.958768 3.073027 4.309336 4.679914 6.007679 35 H 4.901601 5.297818 6.721013 6.270059 6.935880 36 H 1.085128 2.129156 4.479519 3.911481 4.949063 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288569 4.840786 2.737958 2.738086 2.162528 39 H 8.220288 6.865578 5.071768 4.653483 3.404588 40 H 6.952183 6.157075 5.889964 4.632744 3.404698 41 H 4.482515 3.743050 4.034685 2.678467 2.147337 42 H 2.758341 4.153781 6.486899 6.217220 7.368756 43 H 3.079320 4.114851 6.092300 6.150188 7.438000 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916813 13.233452 13.607438 12.724196 11.350950 33 H 11.054326 12.178777 12.173432 11.038293 9.790394 34 H 6.978899 8.239947 8.644936 7.892761 6.566227 35 H 8.115223 8.935451 8.728534 7.652014 6.682304 36 H 6.252245 7.321422 7.322280 6.251621 4.964230 37 H 2.923187 4.253366 5.283248 5.303821 4.304281 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610636 9.731575 9.776941 8.708686 7.441636 43 H 8.506151 9.732167 10.013853 9.130692 7.814704 31 32 33 34 35 31 C 0.000000 32 H 15.015941 0.000000 33 H 13.462119 4.166288 0.000000 34 H 10.032609 5.508590 6.080843 0.000000 35 H 9.832911 7.931998 7.018386 4.190829 0.000000 36 H 8.640102 6.871126 4.871151 3.968229 5.152905 37 H 6.623092 9.745345 9.773915 5.012575 7.523098 38 H 4.583197 11.782323 11.260465 6.919325 8.556579 39 H 2.675307 14.049690 13.150997 9.044142 9.888490 40 H 2.676166 13.188654 11.224778 8.475734 7.744309 41 H 4.596527 10.717814 8.918645 6.129771 5.927891 42 H 11.084934 5.195144 2.573225 4.783076 6.261054 43 H 11.377313 4.811194 3.529847 4.756751 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590229 2.280113 0.000000 39 H 8.311042 4.707123 2.454276 0.000000 40 H 6.582386 6.321485 4.956178 4.302434 0.000000 41 H 4.185672 4.775806 4.295743 4.955199 2.475998 42 H 2.492355 7.493154 8.823824 10.686757 8.987128 43 H 3.221969 6.970014 8.510225 10.583704 9.587322 41 42 43 41 H 0.000000 42 H 6.647902 0.000000 43 H 7.215551 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252949 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3152586150 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2811276142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000005 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1804. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3313 2665. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1804. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2384 1532. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001584 -0.000000307 0.000000062 2 9 -0.000000194 -0.000002514 -0.000000191 3 9 -0.000001294 0.000001161 -0.000000111 4 8 0.000001556 0.000000636 0.000000147 5 1 0.000001727 0.000000632 0.000000138 6 7 0.000000491 0.000001866 0.000000184 7 7 0.000001187 0.000001386 0.000000199 8 7 0.000000480 0.000001873 0.000000120 9 7 0.000000082 -0.000000029 0.000000014 10 7 -0.000001725 -0.000001480 -0.000000131 11 6 0.000001244 0.000001434 0.000000186 12 6 0.000000087 0.000002144 0.000000131 13 6 0.000000420 0.000001917 0.000000237 14 6 0.000000415 0.000000842 0.000000084 15 6 -0.000000119 -0.000000007 0.000000130 16 6 0.000000124 -0.000000890 -0.000000078 17 6 -0.000000391 -0.000001624 -0.000000189 18 6 -0.000001536 -0.000001261 -0.000000242 19 6 -0.000002015 -0.000000584 -0.000000165 20 6 -0.000001134 0.000000316 0.000000030 21 6 0.000000077 0.000000683 0.000000041 22 6 0.000000452 0.000000209 0.000000045 23 6 0.000001435 -0.000000714 0.000000051 24 6 0.000000490 -0.000000477 -0.000000023 25 6 0.000000032 -0.000000704 -0.000000058 26 6 0.000000503 -0.000001032 -0.000000002 27 6 0.000000087 -0.000001045 -0.000000067 28 6 -0.000000911 -0.000001041 -0.000000003 29 6 -0.000001425 -0.000000894 0.000000047 30 6 -0.000000924 -0.000000536 -0.000000076 31 6 -0.000001256 -0.000001485 -0.000000556 32 1 0.000001710 0.000001121 0.000000198 33 1 -0.000000689 0.000002514 0.000000121 34 1 0.000000898 -0.000001046 -0.000000035 35 1 -0.000001928 -0.000002042 -0.000000232 36 1 -0.000000509 0.000001131 0.000000061 37 1 0.000001960 -0.000001088 0.000000061 38 1 0.000001260 -0.000001120 -0.000000027 39 1 0.000000484 -0.000001494 -0.000000119 40 1 -0.000002115 -0.000000716 -0.000000197 41 1 -0.000001317 -0.000000310 -0.000000117 42 1 -0.000000290 0.000002190 0.000000116 43 1 0.000000988 0.000002386 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002514 RMS 0.000000999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000107 Search for a local minimum. Step number 83 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 83 DE= 2.46D-11 DEPred=-7.36D-12 R=-3.34D+00 Trust test=-3.34D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 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= 0 1 0 Eigenvalues --- 0.00054 0.00200 0.00297 0.00954 0.01122 Eigenvalues --- 0.01238 0.01496 0.01525 0.01584 0.01806 Eigenvalues --- 0.01881 0.01924 0.01978 0.02074 0.02096 Eigenvalues --- 0.02100 0.02150 0.02160 0.02167 0.02197 Eigenvalues --- 0.02205 0.02213 0.02224 0.02262 0.02380 Eigenvalues --- 0.02465 0.02514 0.02546 0.02617 0.02728 Eigenvalues --- 0.02828 0.03340 0.05053 0.05288 0.05596 Eigenvalues --- 0.05760 0.06220 0.06584 0.06987 0.07391 Eigenvalues --- 0.07660 0.08320 0.09247 0.10110 0.12182 Eigenvalues --- 0.13072 0.15496 0.15856 0.15934 0.15989 Eigenvalues --- 0.16002 0.16010 0.16036 0.16113 0.16215 Eigenvalues --- 0.16826 0.17896 0.18660 0.20369 0.20839 Eigenvalues --- 0.22028 0.22794 0.22949 0.22984 0.23835 Eigenvalues --- 0.23945 0.24426 0.24536 0.24757 0.24974 Eigenvalues --- 0.25010 0.25304 0.25856 0.26007 0.27989 Eigenvalues --- 0.29095 0.30388 0.30481 0.31373 0.32411 Eigenvalues --- 0.33351 0.33975 0.34550 0.34760 0.35029 Eigenvalues --- 0.35137 0.35213 0.35269 0.35347 0.35417 Eigenvalues --- 0.35439 0.35547 0.35622 0.35737 0.35791 Eigenvalues --- 0.35992 0.36173 0.37139 0.40883 0.41110 Eigenvalues --- 0.42399 0.42557 0.44381 0.45831 0.46630 Eigenvalues --- 0.46882 0.47939 0.48535 0.49133 0.50590 Eigenvalues --- 0.51108 0.51335 0.52364 0.52673 0.53414 Eigenvalues --- 0.55245 0.56854 0.56964 0.58432 0.61258 Eigenvalues --- 0.64599 0.69053 1.28926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.94058586D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14589 0.85411 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 -0.00000 0.00000 -0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 -0.00000 2.55204 R5 1.84808 0.00000 -0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 0.00000 2.59998 R7 2.56029 0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 0.00000 0.00000 2.49975 R9 2.55991 0.00000 -0.00000 0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 0.00000 2.74567 R13 2.45961 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2.11846 A59 2.08780 -0.00000 -0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 -0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 -0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 -0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 -0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 -0.00000 0.00000 -0.00000 2.09395 A70 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 -0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 -0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 -0.00000 0.00000 0.00000 2.07958 A75 2.09598 0.00000 -0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 -0.00000 0.00000 -0.00000 0.00000 3.14144 A77 3.14155 0.00000 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D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 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 0.000021 0.000004 NO Predicted change in Energy=-5.461029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708067 5.250757 7.303191 2 9 0 -1.091590 8.017477 3.885160 3 9 0 3.926330 9.708379 4.030389 4 8 0 3.114433 5.636640 4.849339 5 1 0 3.289044 5.419102 3.912006 6 7 0 5.231354 7.470075 0.931298 7 7 0 4.367641 6.040622 2.442230 8 7 0 4.965566 7.083318 3.066997 9 7 0 2.060513 7.508357 8.471416 10 7 0 -0.517406 9.401920 15.385902 11 6 0 4.551005 6.321900 1.164609 12 6 0 5.469504 7.922542 2.151292 13 6 0 4.957402 7.164357 4.517659 14 6 0 3.556732 6.923833 5.050516 15 6 0 2.444215 8.031711 4.946878 16 6 0 1.085423 7.559545 4.605722 17 6 0 0.142490 8.435607 4.209663 18 6 0 0.383078 9.855022 4.363918 19 6 0 1.672042 10.260683 4.334277 20 6 0 2.684685 9.396686 4.460466 21 6 0 3.107282 7.546332 6.302344 22 6 0 2.326249 6.878733 7.363696 23 6 0 1.051686 5.472460 8.871405 24 6 0 1.337734 6.723957 9.342314 25 6 0 0.940411 7.282703 10.649325 26 6 0 0.404802 6.470870 11.657053 27 6 0 0.026006 7.010873 12.875456 28 6 0 0.185240 8.382414 13.105116 29 6 0 0.725822 9.203156 12.109323 30 6 0 1.099021 8.652056 10.893539 31 6 0 -0.203327 8.946358 14.366533 32 1 0 4.181074 5.675196 0.382430 33 1 0 5.988407 8.832215 2.413373 34 1 0 0.853046 6.506331 4.692641 35 1 0 -0.451566 10.488777 4.658486 36 1 0 3.749320 8.320833 6.709084 37 1 0 0.490840 4.681453 9.347162 38 1 0 0.289898 5.404115 11.500362 39 1 0 -0.386452 6.375166 13.650496 40 1 0 0.849755 10.264936 12.289459 41 1 0 1.518110 9.281380 10.117712 42 1 0 5.348600 8.135703 4.806489 43 1 0 5.602513 6.381448 4.924271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213037 0.000000 3 F 5.958383 5.297147 0.000000 4 O 2.854498 4.928352 4.231893 0.000000 5 H 3.745393 5.093352 4.337977 0.977960 0.000000 6 N 7.611830 7.000326 4.039487 4.816004 4.106541 7 N 5.596978 5.982742 4.021125 2.743703 1.926109 8 N 5.649330 6.183138 2.983134 2.948952 2.508860 9 N 2.566267 5.588265 5.295668 4.211118 5.163574 10 N 9.354951 11.597993 12.197885 11.763789 12.728009 11 C 6.849221 6.489627 4.480084 4.013796 3.155277 12 C 6.915845 6.786993 3.016887 4.248667 3.757889 13 C 4.688201 6.141512 2.787937 2.416706 2.489206 14 C 3.360252 4.915385 2.988471 1.375851 1.905801 15 C 3.718579 3.691797 2.418230 2.488990 2.934353 16 C 3.604793 2.338439 3.608220 2.806028 3.149394 17 C 4.707889 1.342792 3.996190 4.132293 4.369062 18 C 5.620870 2.404252 3.561935 5.048829 5.322241 19 C 5.823668 3.587665 2.340770 4.871094 5.121906 20 C 5.120898 4.061213 1.350482 3.804451 4.060447 21 C 2.868652 4.867780 3.241460 2.399624 3.204974 22 C 1.742446 5.007852 4.655974 2.913077 3.869323 23 C 1.714434 5.994447 7.045710 4.523151 5.440980 24 C 2.542732 6.111901 6.619981 4.952346 5.915953 25 C 3.989325 7.100904 7.655712 6.409034 7.374317 26 C 4.705666 8.064335 9.002702 7.374483 8.331316 27 C 6.080910 9.115245 10.036148 8.708928 9.670811 28 C 6.766729 9.315099 9.904777 9.180267 10.145349 29 C 6.299617 8.505626 8.704463 8.434030 9.385371 30 C 4.983009 7.370132 7.497488 7.048899 7.999376 31 C 8.197664 10.559877 11.156640 10.608427 11.573043 32 H 7.361579 6.749547 5.444178 4.592656 3.649549 33 H 7.420140 7.277109 2.763072 4.940178 4.602369 34 H 3.020347 2.591756 4.487401 2.427918 2.779487 35 H 6.252626 2.667393 4.491046 6.024616 6.344367 36 H 3.734307 5.612573 3.021924 3.326654 4.056543 37 H 2.446132 6.592921 8.083357 5.293961 6.157515 38 H 4.432941 8.168811 9.356860 7.229673 8.159550 39 H 6.777875 9.927547 11.056983 9.500630 10.452824 40 H 7.123311 8.913593 8.831043 9.050153 9.980680 41 H 4.919709 6.874060 6.560287 6.602130 7.520917 42 H 5.273511 6.506833 2.257985 3.352411 3.524456 43 H 4.701535 6.969028 3.831069 2.598248 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179797 6.620285 6.150426 0.000000 10 N 15.675326 14.237298 13.681898 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408455 12 C 1.322811 2.200085 1.340435 7.192826 14.600910 13 C 3.609778 2.432695 1.452947 4.913502 12.373315 14 C 4.480033 2.870677 2.438155 3.779272 11.382431 15 C 4.920210 3.733265 3.284908 3.583782 10.937179 16 C 5.540590 4.214354 4.201188 3.987106 11.053312 17 C 6.129964 5.168334 5.137747 4.764572 11.237328 18 C 6.401299 5.841170 5.510313 5.019180 11.067986 19 C 5.660076 5.353038 4.748574 4.984188 11.299096 20 C 4.759452 4.262485 3.534947 4.476952 11.385015 21 C 5.776299 4.330836 3.759664 2.408743 9.954527 22 C 7.082730 5.393564 5.046729 1.301571 8.877423 23 C 9.192682 7.256215 7.183626 2.307075 7.767971 24 C 9.298503 7.566930 7.257404 1.377009 6.865711 25 C 10.624845 8.980260 8.586811 2.459437 5.389942 26 C 11.804060 10.040028 9.744985 3.737117 4.831753 27 C 13.037232 11.342106 10.982275 4.876707 3.509237 28 C 13.209750 11.690749 11.193883 5.074623 2.595205 29 C 12.175863 10.803571 10.209447 4.229434 3.510141 30 C 10.849862 9.430169 8.869379 2.845909 4.832852 31 C 14.567797 13.096795 12.564549 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560897 16.157610 33 H 2.150605 3.228112 2.128866 7.340357 14.523660 34 H 5.852016 4.199239 4.459648 4.091598 11.162813 35 H 7.436401 6.922617 6.593581 5.452695 10.782534 36 H 6.025199 4.877266 4.034290 2.572548 9.729382 37 H 10.053639 8.034613 8.076670 3.349953 7.730831 38 H 11.848683 9.954038 9.787913 4.091140 5.633081 39 H 13.947637 12.179431 11.880910 5.839060 3.491421 40 H 12.490696 11.277778 10.588504 4.862316 3.493120 41 H 10.072696 8.805416 8.150400 2.479536 5.649043 42 H 3.933690 3.307774 2.068831 4.963544 12.162948 43 H 4.155323 2.793134 2.085135 5.137891 12.490892 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614086 1.517783 0.000000 15 C 4.654845 4.120631 2.693073 1.573476 0.000000 16 C 5.038182 5.037475 3.893090 2.590239 1.478392 17 C 5.759785 5.733865 4.989420 3.827472 2.450419 18 C 6.331678 5.873833 5.309214 4.374398 2.812932 19 C 5.818010 4.965183 4.518236 3.898669 2.437180 20 C 4.878538 3.906482 3.186190 2.687680 1.468870 21 C 5.475389 4.790914 2.598835 1.468531 1.585098 22 C 6.609711 6.175658 3.886447 2.620482 2.680351 23 C 8.506555 8.407136 6.088697 4.793843 4.887823 24 C 8.795545 8.379673 6.047581 4.835642 4.717454 25 C 10.194084 9.650836 7.331271 6.190362 5.944773 26 C 11.282933 10.868213 8.495766 7.333906 7.184836 27 C 12.573552 12.061115 9.705410 8.585061 8.351777 28 C 12.879493 12.170505 9.899576 8.852740 8.472473 29 C 11.946566 11.104273 8.927281 7.939529 7.458269 30 C 10.582906 9.801031 7.599487 6.570238 6.128389 31 C 14.275231 13.507084 11.260949 10.247771 9.827306 32 H 1.080222 3.136796 4.463228 4.872364 5.422549 33 H 3.150749 1.079561 2.876238 4.063187 4.429532 34 H 5.114287 5.456720 4.160451 2.759039 2.218837 35 H 7.388894 6.923196 6.350475 5.378564 3.808659 36 H 5.948078 4.887856 2.756672 2.177050 2.211845 37 H 9.280634 9.331254 7.031293 5.734904 5.865356 38 H 11.217270 10.980706 8.581502 7.387981 7.381971 39 H 13.426790 12.996857 10.610764 9.476782 9.301063 40 H 12.369684 11.384697 9.321332 8.419798 7.838564 41 H 9.905303 8.995766 6.904427 5.948990 5.399710 42 H 4.146002 2.666482 1.086265 2.176918 2.909635 43 H 3.904391 3.175229 1.092908 2.120221 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337109 0.000000 21 C 2.639435 3.736324 4.063106 3.647040 2.644789 22 C 3.099932 4.140119 4.651116 4.587260 3.859703 23 C 4.749013 5.598100 6.322288 6.625516 6.125570 24 C 4.816344 5.540980 5.958134 6.140084 5.726272 25 C 6.051678 6.590531 6.814233 7.020219 6.768558 26 C 7.167268 7.706660 8.040073 8.342160 8.096241 27 C 8.355352 8.782903 8.981256 9.285604 9.141811 28 C 8.586452 8.895715 8.866581 9.092090 9.055713 29 C 7.689916 7.958268 7.780341 7.903483 7.898076 30 C 6.382039 6.755442 6.677998 6.777902 6.667325 31 C 9.942714 10.175581 10.060906 10.290316 10.328289 32 H 5.565072 6.211099 6.909990 6.552788 5.720057 33 H 5.519541 6.128516 6.022497 4.935727 3.927315 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389703 4.380082 3.703756 2.710569 37 H 5.578369 6.372512 7.184020 7.592896 7.136257 38 H 7.267380 7.897213 8.411188 8.766376 8.440128 39 H 9.239974 9.677527 9.946965 10.301776 10.149784 40 H 8.149509 8.314431 7.949844 7.997568 8.087889 41 H 5.790853 6.124762 5.892666 5.867781 5.777424 42 H 4.306617 5.248783 5.273361 4.272658 2.967533 43 H 4.679048 5.877251 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093680 4.721359 3.029045 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209882 4.270528 2.794738 29 C 6.491335 5.521349 4.950595 3.765263 2.421938 30 C 5.131746 4.136491 3.768434 2.486132 1.399973 31 C 8.829006 7.727454 6.621136 5.705849 4.230073 32 H 6.300759 7.323043 9.049689 9.458541 10.885546 33 H 5.007841 6.460123 8.795757 8.607191 9.783361 34 H 2.958771 3.073035 4.309341 4.679929 6.007700 35 H 4.901596 5.297814 6.721003 6.270064 6.935896 36 H 1.085128 2.129155 4.479519 3.911478 4.949059 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288573 4.840788 2.737956 2.738086 2.162528 39 H 8.220289 6.865579 5.071768 4.653483 3.404588 40 H 6.952179 6.157073 5.889965 4.632744 3.404698 41 H 4.482510 3.743048 4.034687 2.678468 2.147337 42 H 2.758341 4.153780 6.486900 6.217216 7.368749 43 H 3.079320 4.114850 6.092302 6.150183 7.437989 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916814 13.233454 13.607442 12.724202 11.350955 33 H 11.054331 12.178780 12.173432 11.038290 9.790392 34 H 6.978912 8.239964 8.644963 7.892796 6.566260 35 H 8.115225 8.935462 8.728565 7.652061 6.682346 36 H 6.252245 7.321421 7.322274 6.251610 4.964218 37 H 2.923186 4.253366 5.283250 5.303824 4.304284 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610635 9.731571 9.776930 8.708669 7.441621 43 H 8.506147 9.732159 10.013837 9.130669 7.814682 31 32 33 34 35 31 C 0.000000 32 H 15.015945 0.000000 33 H 13.462118 4.166288 0.000000 34 H 10.032638 5.508582 6.080850 0.000000 35 H 9.832947 7.931997 7.018403 4.190829 0.000000 36 H 8.640094 6.871125 4.871155 3.968231 5.152899 37 H 6.623093 9.745346 9.773919 5.012578 7.523086 38 H 4.583197 11.782324 11.260473 6.919326 8.556566 39 H 2.675308 14.049692 13.151002 9.044154 9.888492 40 H 2.676166 13.188660 11.224772 8.475775 7.744372 41 H 4.596527 10.717820 8.918641 6.129813 5.927949 42 H 11.084922 5.195144 2.573225 4.783077 6.261053 43 H 11.377295 4.811196 3.529842 4.756751 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590235 2.280107 0.000000 39 H 8.311043 4.707121 2.454275 0.000000 40 H 6.582371 6.321488 4.956177 4.302434 0.000000 41 H 4.185653 4.775810 4.295743 4.955199 2.475998 42 H 2.492356 7.493156 8.823830 10.686757 8.987106 43 H 3.221970 6.970017 8.510230 10.583701 9.587292 41 42 43 41 H 0.000000 42 H 6.647881 0.000000 43 H 7.215523 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252943 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3148259938 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2806950036 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000002 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2833. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2247 2164. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2833. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3335 1232. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001655 -0.000000338 0.000000116 2 9 -0.000000112 -0.000002484 -0.000000160 3 9 -0.000001432 0.000001127 -0.000000022 4 8 0.000001570 0.000000672 0.000000075 5 1 0.000001732 0.000000640 0.000000213 6 7 0.000000384 0.000001968 0.000000102 7 7 0.000001382 0.000001380 0.000000202 8 7 0.000000484 0.000001811 0.000000126 9 7 -0.000000022 0.000000029 -0.000000022 10 7 -0.000001741 -0.000001498 -0.000000192 11 6 0.000001195 0.000001385 0.000000264 12 6 0.000000028 0.000002136 0.000000199 13 6 0.000000516 0.000001980 0.000000121 14 6 0.000000322 0.000000501 0.000000110 15 6 -0.000000064 0.000000437 -0.000000005 16 6 0.000000141 -0.000000927 -0.000000024 17 6 -0.000000594 -0.000001645 -0.000000184 18 6 -0.000001538 -0.000001401 -0.000000229 19 6 -0.000001711 -0.000000475 -0.000000157 20 6 -0.000001206 0.000000217 -0.000000073 21 6 0.000000213 0.000000687 0.000000053 22 6 0.000000410 0.000000162 0.000000038 23 6 0.000001488 -0.000000693 0.000000045 24 6 0.000000442 -0.000000525 0.000000018 25 6 0.000000052 -0.000000682 -0.000000053 26 6 0.000000584 -0.000001036 -0.000000044 27 6 0.000000127 -0.000001191 -0.000000046 28 6 -0.000000900 -0.000001113 -0.000000113 29 6 -0.000001441 -0.000000778 -0.000000124 30 6 -0.000000970 -0.000000584 -0.000000102 31 6 -0.000001320 -0.000001364 -0.000000275 32 1 0.000001705 0.000001122 0.000000190 33 1 -0.000000698 0.000002554 0.000000132 34 1 0.000000890 -0.000001081 -0.000000003 35 1 -0.000001995 -0.000002001 -0.000000278 36 1 -0.000000497 0.000001114 0.000000078 37 1 0.000001971 -0.000001075 0.000000059 38 1 0.000001338 -0.000001120 0.000000015 39 1 0.000000542 -0.000001501 -0.000000075 40 1 -0.000002204 -0.000000685 -0.000000208 41 1 -0.000001390 -0.000000298 -0.000000126 42 1 -0.000000303 0.000002188 0.000000128 43 1 0.000000965 0.000002385 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002554 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000027 Search for a local minimum. Step number 84 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 84 DE= 1.82D-12 DEPred=-5.46D-11 R=-3.33D-02 Trust test=-3.33D-02 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 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 0 1 0 Eigenvalues --- 0.00155 0.00239 0.00257 0.00942 0.01094 Eigenvalues --- 0.01245 0.01454 0.01507 0.01578 0.01806 Eigenvalues --- 0.01882 0.01914 0.01931 0.02048 0.02083 Eigenvalues --- 0.02098 0.02144 0.02154 0.02163 0.02197 Eigenvalues --- 0.02204 0.02213 0.02226 0.02249 0.02358 Eigenvalues --- 0.02468 0.02509 0.02540 0.02605 0.02710 Eigenvalues --- 0.02797 0.03337 0.04730 0.05175 0.05631 Eigenvalues --- 0.05660 0.05920 0.06572 0.06779 0.07317 Eigenvalues --- 0.07629 0.08304 0.09105 0.10166 0.12188 Eigenvalues --- 0.12915 0.14849 0.15822 0.15884 0.15949 Eigenvalues --- 0.15997 0.16002 0.16010 0.16034 0.16117 Eigenvalues --- 0.16774 0.17736 0.18516 0.20356 0.20831 Eigenvalues --- 0.22022 0.22415 0.22835 0.22967 0.23812 Eigenvalues --- 0.23859 0.24312 0.24454 0.24571 0.24969 Eigenvalues --- 0.25009 0.25318 0.25457 0.26006 0.27827 Eigenvalues --- 0.29069 0.29617 0.30388 0.31025 0.32260 Eigenvalues --- 0.33256 0.34267 0.34319 0.34712 0.35000 Eigenvalues --- 0.35095 0.35173 0.35250 0.35348 0.35418 Eigenvalues --- 0.35435 0.35476 0.35618 0.35700 0.35791 Eigenvalues --- 0.35993 0.36197 0.36964 0.40335 0.41050 Eigenvalues --- 0.42230 0.42549 0.44330 0.45823 0.46462 Eigenvalues --- 0.46645 0.47863 0.48585 0.48770 0.50241 Eigenvalues --- 0.50688 0.51118 0.51996 0.52612 0.53349 Eigenvalues --- 0.55368 0.56703 0.56879 0.58246 0.61192 Eigenvalues --- 0.64602 0.69116 1.28486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.00349116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88280 0.11720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 -0.00000 0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 -0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 -0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 -0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.269370D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708065 5.250757 7.303191 2 9 0 -1.091589 8.017476 3.885156 3 9 0 3.926332 9.708381 4.030392 4 8 0 3.114433 5.636640 4.849340 5 1 0 3.289047 5.419101 3.912006 6 7 0 5.231348 7.470076 0.931298 7 7 0 4.367645 6.040618 2.442232 8 7 0 4.965566 7.083318 3.066997 9 7 0 2.060513 7.508357 8.471417 10 7 0 -0.517404 9.401918 15.385904 11 6 0 4.551006 6.321897 1.164610 12 6 0 5.469498 7.922545 2.151292 13 6 0 4.957402 7.164357 4.517659 14 6 0 3.556732 6.923833 5.050516 15 6 0 2.444215 8.031712 4.946879 16 6 0 1.085424 7.559546 4.605722 17 6 0 0.142491 8.435607 4.209660 18 6 0 0.383079 9.855022 4.363913 19 6 0 1.672043 10.260684 4.334274 20 6 0 2.684686 9.396686 4.460467 21 6 0 3.107283 7.546332 6.302344 22 6 0 2.326249 6.878733 7.363696 23 6 0 1.051685 5.472461 8.871405 24 6 0 1.337733 6.723957 9.342314 25 6 0 0.940411 7.282703 10.649325 26 6 0 0.404801 6.470870 11.657053 27 6 0 0.026006 7.010872 12.875456 28 6 0 0.185241 8.382414 13.105117 29 6 0 0.725823 9.203156 12.109325 30 6 0 1.099022 8.652056 10.893540 31 6 0 -0.203326 8.946357 14.366534 32 1 0 4.181078 5.675191 0.382432 33 1 0 5.988397 8.832220 2.413372 34 1 0 0.853047 6.506332 4.692643 35 1 0 -0.451566 10.488777 4.658478 36 1 0 3.749321 8.320833 6.709085 37 1 0 0.490838 4.681454 9.347161 38 1 0 0.289896 5.404115 11.500361 39 1 0 -0.386453 6.375166 13.650496 40 1 0 0.849758 10.264935 12.289461 41 1 0 1.518112 9.281379 10.117714 42 1 0 5.348600 8.135703 4.806490 43 1 0 5.602513 6.381448 4.924272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213037 0.000000 3 F 5.958382 5.297148 0.000000 4 O 2.854498 4.928351 4.231894 0.000000 5 H 3.745393 5.093352 4.337979 0.977960 0.000000 6 N 7.611827 7.000318 4.039488 4.816002 4.106539 7 N 5.596978 5.982744 4.021131 2.743703 1.926109 8 N 5.649329 6.183135 2.983135 2.948951 2.508859 9 N 2.566267 5.588267 5.295667 4.211118 5.163575 10 N 9.354951 11.597998 12.197883 11.763789 12.728009 11 C 6.849220 6.489625 4.480089 4.013795 3.155276 12 C 6.915843 6.786984 3.016884 4.248665 3.757887 13 C 4.688202 6.141511 2.787937 2.416706 2.489205 14 C 3.360252 4.915384 2.988471 1.375851 1.905801 15 C 3.718579 3.691797 2.418230 2.488991 2.934355 16 C 3.604792 2.338439 3.608220 2.806028 3.149396 17 C 4.707889 1.342792 3.996190 4.132292 4.369063 18 C 5.620871 2.404251 3.561935 5.048829 5.322242 19 C 5.823669 3.587666 2.340769 4.871094 5.121907 20 C 5.120898 4.061213 1.350482 3.804451 4.060449 21 C 2.868653 4.867781 3.241459 2.399624 3.204975 22 C 1.742446 5.007852 4.655973 2.913077 3.869324 23 C 1.714434 5.994447 7.045709 4.523151 5.440981 24 C 2.542732 6.111903 6.619980 4.952347 5.915954 25 C 3.989325 7.100908 7.655711 6.409035 7.374318 26 C 4.705666 8.064338 9.002700 7.374483 8.331317 27 C 6.080910 9.115248 10.036147 8.708928 9.670811 28 C 6.766729 9.315103 9.904776 9.180267 10.145349 29 C 6.299617 8.505631 8.704462 8.434030 9.385372 30 C 4.983009 7.370136 7.497487 7.048899 7.999376 31 C 8.197664 10.559882 11.156638 10.608427 11.573044 32 H 7.361579 6.749547 5.444183 4.592656 3.649548 33 H 7.420138 7.277098 2.763064 4.940176 4.602367 34 H 3.020345 2.591756 4.487402 2.427917 2.779489 35 H 6.252628 2.667393 4.491046 6.024616 6.344369 36 H 3.734307 5.612575 3.021922 3.326654 4.056543 37 H 2.446132 6.592922 8.083356 5.293961 6.157516 38 H 4.432941 8.168813 9.356859 7.229673 8.159550 39 H 6.777875 9.927550 11.056981 9.500630 10.452824 40 H 7.123311 8.913599 8.831041 9.050153 9.980680 41 H 4.919709 6.874064 6.560285 6.602131 7.520918 42 H 5.273512 6.506832 2.257983 3.352411 3.524456 43 H 4.701536 6.969027 3.831068 2.598249 2.702391 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179796 6.620286 6.150426 0.000000 10 N 15.675325 14.237299 13.681898 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408455 12 C 1.322811 2.200085 1.340435 7.192824 14.600907 13 C 3.609778 2.432694 1.452947 4.913502 12.373315 14 C 4.480032 2.870679 2.438155 3.779272 11.382430 15 C 4.920208 3.733269 3.284908 3.583782 10.937179 16 C 5.540585 4.214357 4.201187 3.987106 11.053313 17 C 6.129957 5.168336 5.137745 4.764574 11.237332 18 C 6.401291 5.841173 5.510311 5.019184 11.067992 19 C 5.660070 5.353041 4.748573 4.984191 11.299101 20 C 4.759449 4.262490 3.534947 4.476952 11.385015 21 C 5.776297 4.330838 3.759663 2.408744 9.954527 22 C 7.082728 5.393566 5.046729 1.301571 8.877423 23 C 9.192680 7.256216 7.183626 2.307076 7.767971 24 C 9.298501 7.566931 7.257404 1.377009 6.865711 25 C 10.624844 8.980261 8.586811 2.459437 5.389942 26 C 11.804059 10.040029 9.744985 3.737117 4.831753 27 C 13.037230 11.342107 10.982275 4.876707 3.509237 28 C 13.209748 11.690750 11.193883 5.074623 2.595205 29 C 12.175862 10.803573 10.209447 4.229434 3.510141 30 C 10.849861 9.430171 8.869379 2.845909 4.832852 31 C 14.567795 13.096796 12.564549 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560898 16.157611 33 H 2.150605 3.228113 2.128866 7.340354 14.523656 34 H 5.852012 4.199243 4.459647 4.091596 11.162812 35 H 7.436393 6.922619 6.593579 5.452701 10.782544 36 H 6.025198 4.877267 4.034290 2.572548 9.729382 37 H 10.053636 8.034613 8.076670 3.349953 7.730831 38 H 11.848681 9.954039 9.787913 4.091140 5.633081 39 H 13.947635 12.179432 11.880910 5.839060 3.491421 40 H 12.490695 11.277780 10.588504 4.862316 3.493120 41 H 10.072695 8.805419 8.150400 2.479536 5.649042 42 H 3.933690 3.307774 2.068832 4.963545 12.162948 43 H 4.155324 2.793132 2.085135 5.137891 12.490891 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614084 1.517783 0.000000 15 C 4.654846 4.120627 2.693073 1.573477 0.000000 16 C 5.038183 5.037470 3.893089 2.590239 1.478392 17 C 5.759783 5.733857 4.989419 3.827472 2.450419 18 C 6.331676 5.873825 5.309213 4.374399 2.812933 19 C 5.818010 4.965176 4.518236 3.898670 2.437180 20 C 4.878540 3.906477 3.186190 2.687680 1.468869 21 C 5.475389 4.790912 2.598835 1.468531 1.585098 22 C 6.609711 6.175656 3.886448 2.620482 2.680351 23 C 8.506555 8.407134 6.088698 4.793843 4.887823 24 C 8.795545 8.379671 6.047582 4.835642 4.717454 25 C 10.194084 9.650834 7.331272 6.190362 5.944773 26 C 11.282932 10.868211 8.495766 7.333906 7.184836 27 C 12.573552 12.061113 9.705410 8.585061 8.351777 28 C 12.879493 12.170503 9.899576 8.852740 8.472473 29 C 11.946566 11.104271 8.927281 7.939529 7.458269 30 C 10.582907 9.801029 7.599487 6.570238 6.128389 31 C 14.275232 13.507082 11.260948 10.247771 9.827306 32 H 1.080222 3.136797 4.463228 4.872364 5.422552 33 H 3.150749 1.079561 2.876238 4.063184 4.429526 34 H 5.114287 5.456716 4.160451 2.759039 2.218837 35 H 7.388892 6.923188 6.350475 5.378566 3.808660 36 H 5.948078 4.887854 2.756672 2.177050 2.211845 37 H 9.280633 9.331252 7.031293 5.734904 5.865355 38 H 11.217269 10.980705 8.581503 7.387981 7.381970 39 H 13.426790 12.996855 10.610764 9.476782 9.301063 40 H 12.369685 11.384695 9.321332 8.419798 7.838564 41 H 9.905304 8.995764 6.904427 5.948990 5.399710 42 H 4.146002 2.666482 1.086265 2.176918 2.909635 43 H 3.904390 3.175231 1.092908 2.120221 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337109 0.000000 21 C 2.639435 3.736325 4.063108 3.647042 2.644789 22 C 3.099931 4.140120 4.651118 4.587262 3.859703 23 C 4.749012 5.598101 6.322291 6.625517 6.125570 24 C 4.816344 5.540982 5.958138 6.140086 5.726272 25 C 6.051678 6.590534 6.814238 7.020222 6.768558 26 C 7.167268 7.706663 8.040077 8.342163 8.096242 27 C 8.355352 8.782906 8.981261 9.285607 9.141812 28 C 8.586452 8.895719 8.866587 9.092094 9.055714 29 C 7.689917 7.958272 7.780347 7.903487 7.898077 30 C 6.382039 6.755446 6.678004 6.777906 6.667326 31 C 9.942714 10.175585 10.060913 10.290320 10.328289 32 H 5.565074 6.211100 6.909991 6.552790 5.720060 33 H 5.519533 6.128504 6.022485 4.935715 3.927305 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389705 4.380086 3.703759 2.710570 37 H 5.578368 6.372513 7.184022 7.592897 7.136257 38 H 7.267379 7.897214 8.411192 8.766379 8.440128 39 H 9.239974 9.677529 9.946969 10.301779 10.149784 40 H 8.149511 8.314436 7.949851 7.997573 8.087890 41 H 5.790854 6.124766 5.892673 5.867786 5.777424 42 H 4.306616 5.248783 5.273361 4.272658 2.967533 43 H 4.679047 5.877251 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093680 4.721359 3.029045 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209882 4.270527 2.794738 29 C 6.491335 5.521348 4.950595 3.765263 2.421938 30 C 5.131746 4.136491 3.768434 2.486132 1.399974 31 C 8.829006 7.727454 6.621136 5.705848 4.230073 32 H 6.300759 7.323043 9.049689 9.458542 10.885546 33 H 5.007837 6.460120 8.795755 8.607188 9.783358 34 H 2.958770 3.073033 4.309338 4.679927 6.007699 35 H 4.901599 5.297818 6.721007 6.270070 6.935903 36 H 1.085128 2.129155 4.479519 3.911478 4.949059 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288573 4.840788 2.737956 2.738086 2.162528 39 H 8.220289 6.865579 5.071768 4.653483 3.404588 40 H 6.952179 6.157073 5.889965 4.632744 3.404698 41 H 4.482510 3.743048 4.034687 2.678468 2.147337 42 H 2.758341 4.153780 6.486901 6.217217 7.368750 43 H 3.079320 4.114850 6.092303 6.150183 7.437990 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916814 13.233455 13.607443 12.724203 11.350956 33 H 11.054328 12.178777 12.173429 11.038287 9.790388 34 H 6.978910 8.239962 8.644962 7.892795 6.566259 35 H 8.115232 8.935469 8.728574 7.652070 6.682355 36 H 6.252245 7.321421 7.322274 6.251610 4.964218 37 H 2.923185 4.253366 5.283250 5.303824 4.304284 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610636 9.731571 9.776930 8.708669 7.441621 43 H 8.506148 9.732160 10.013837 9.130669 7.814682 31 32 33 34 35 31 C 0.000000 32 H 15.015946 0.000000 33 H 13.462115 4.166288 0.000000 34 H 10.032637 5.508585 6.080843 0.000000 35 H 9.832956 7.931997 7.018390 4.190829 0.000000 36 H 8.640094 6.871126 4.871152 3.968231 5.152904 37 H 6.623093 9.745345 9.773917 5.012575 7.523089 38 H 4.583196 11.782323 11.260471 6.919324 8.556571 39 H 2.675307 14.049692 13.150999 9.044152 9.888499 40 H 2.676166 13.188662 11.224768 8.475775 7.744382 41 H 4.596527 10.717822 8.918637 6.129812 5.927959 42 H 11.084922 5.195144 2.573225 4.783076 6.261053 43 H 11.377294 4.811194 3.529845 4.756751 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590235 2.280107 0.000000 39 H 8.311043 4.707121 2.454275 0.000000 40 H 6.582371 6.321488 4.956177 4.302434 0.000000 41 H 4.185654 4.775810 4.295743 4.955199 2.475998 42 H 2.492355 7.493156 8.823831 10.686757 8.987106 43 H 3.221970 6.970018 8.510231 10.583702 9.587292 41 42 43 41 H 0.000000 42 H 6.647881 0.000000 43 H 7.215523 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252943 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3148120741 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2806810850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 20. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3069 2923. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001638 -0.000000338 0.000000100 2 9 -0.000000107 -0.000002478 -0.000000166 3 9 -0.000001488 0.000001109 0.000000002 4 8 0.000001576 0.000000604 0.000000090 5 1 0.000001710 0.000000670 0.000000220 6 7 0.000000493 0.000001912 0.000000021 7 7 0.000001278 0.000001514 0.000000231 8 7 0.000000467 0.000001772 0.000000125 9 7 -0.000000051 0.000000035 -0.000000018 10 7 -0.000001747 -0.000001491 -0.000000206 11 6 0.000001144 0.000001421 0.000000285 12 6 0.000000065 0.000002034 0.000000271 13 6 0.000000470 0.000001956 0.000000098 14 6 0.000000384 0.000000663 0.000000046 15 6 -0.000000083 0.000000314 -0.000000014 16 6 0.000000112 -0.000000898 -0.000000053 17 6 -0.000000578 -0.000001694 -0.000000169 18 6 -0.000001499 -0.000001360 -0.000000167 19 6 -0.000001722 -0.000000537 -0.000000131 20 6 -0.000001147 0.000000305 -0.000000178 21 6 0.000000134 0.000000662 0.000000137 22 6 0.000000473 0.000000124 0.000000036 23 6 0.000001507 -0.000000670 0.000000027 24 6 0.000000457 -0.000000516 0.000000030 25 6 0.000000048 -0.000000663 -0.000000058 26 6 0.000000580 -0.000001025 -0.000000049 27 6 0.000000130 -0.000001147 -0.000000046 28 6 -0.000000897 -0.000001117 -0.000000114 29 6 -0.000001462 -0.000000802 -0.000000087 30 6 -0.000000963 -0.000000613 -0.000000113 31 6 -0.000001321 -0.000001369 -0.000000259 32 1 0.000001695 0.000001138 0.000000176 33 1 -0.000000650 0.000002545 0.000000124 34 1 0.000000889 -0.000001078 -0.000000025 35 1 -0.000001991 -0.000001987 -0.000000253 36 1 -0.000000506 0.000001134 0.000000061 37 1 0.000001977 -0.000001085 0.000000059 38 1 0.000001341 -0.000001128 0.000000013 39 1 0.000000537 -0.000001501 -0.000000074 40 1 -0.000002197 -0.000000686 -0.000000207 41 1 -0.000001376 -0.000000299 -0.000000133 42 1 -0.000000304 0.000002198 0.000000136 43 1 0.000000985 0.000002373 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002545 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000044 Search for a local minimum. Step number 85 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 85 DE= -9.09D-12 DEPred=-1.27D-12 R= 7.16D+00 Trust test= 7.16D+00 RLast= 1.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 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 0 1 0 Eigenvalues --- 0.00147 0.00234 0.00298 0.00938 0.01110 Eigenvalues --- 0.01237 0.01498 0.01521 0.01583 0.01805 Eigenvalues --- 0.01882 0.01926 0.01962 0.02049 0.02097 Eigenvalues --- 0.02098 0.02148 0.02155 0.02163 0.02196 Eigenvalues --- 0.02205 0.02213 0.02226 0.02257 0.02364 Eigenvalues --- 0.02468 0.02523 0.02541 0.02583 0.02718 Eigenvalues --- 0.02863 0.03343 0.04675 0.05257 0.05480 Eigenvalues --- 0.05648 0.05965 0.06551 0.06889 0.07325 Eigenvalues --- 0.07612 0.08294 0.09098 0.10117 0.12188 Eigenvalues --- 0.13064 0.14916 0.15777 0.15874 0.15953 Eigenvalues --- 0.15998 0.16002 0.16010 0.16036 0.16125 Eigenvalues --- 0.16731 0.17795 0.18632 0.20391 0.20872 Eigenvalues --- 0.21990 0.22199 0.22855 0.22966 0.23834 Eigenvalues --- 0.23946 0.24433 0.24470 0.24570 0.24957 Eigenvalues --- 0.25009 0.25332 0.25411 0.26003 0.28079 Eigenvalues --- 0.29184 0.29720 0.30481 0.30849 0.32400 Eigenvalues --- 0.32955 0.33514 0.34336 0.34756 0.34958 Eigenvalues --- 0.35095 0.35167 0.35254 0.35348 0.35407 Eigenvalues --- 0.35419 0.35442 0.35601 0.35643 0.35790 Eigenvalues --- 0.35993 0.36129 0.36451 0.40463 0.41053 Eigenvalues --- 0.42202 0.42543 0.44469 0.45816 0.46535 Eigenvalues --- 0.46653 0.47899 0.48483 0.48887 0.50388 Eigenvalues --- 0.50608 0.51170 0.52080 0.52656 0.53300 Eigenvalues --- 0.55549 0.56577 0.56906 0.58195 0.61198 Eigenvalues --- 0.64636 0.67513 1.28286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.77386498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46924401D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 -0.00000 -0.00000 3.29274 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53305 R12 2.74567 -0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00001 -0.00001 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73614 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55418 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 -0.00000 1.86591 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00622 -0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 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2.10230 A63 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D3 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12271 -0.00000 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1.21649 D23 2.27305 0.00000 0.00000 0.00005 0.00005 2.27310 D24 0.12055 0.00000 0.00000 0.00005 0.00005 0.12061 D25 -1.95257 0.00000 0.00000 0.00005 0.00005 -1.95252 D26 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D27 -3.13094 0.00000 0.00000 0.00000 0.00000 -3.13094 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D30 1.17441 0.00000 0.00000 0.00001 0.00001 1.17441 D31 -1.31616 -0.00000 0.00000 0.00000 0.00000 -1.31615 D32 -2.62173 -0.00000 0.00000 0.00000 0.00000 -2.62172 D33 -2.99869 0.00000 0.00000 0.00000 0.00000 -2.99868 D34 0.79394 0.00000 0.00000 -0.00000 -0.00000 0.79394 D35 -0.51163 0.00000 0.00000 -0.00000 -0.00000 -0.51163 D36 -0.90097 0.00000 0.00000 0.00000 0.00000 -0.90096 D37 2.89166 0.00000 0.00000 -0.00000 -0.00000 2.89166 D38 1.58609 0.00000 0.00000 -0.00000 -0.00000 1.58609 D39 -0.03362 0.00000 0.00000 0.00001 0.00001 -0.03361 D40 -2.58405 0.00000 0.00000 0.00000 0.00000 -2.58404 D41 2.44632 0.00000 0.00000 0.00001 0.00001 2.44633 D42 -0.10411 0.00000 0.00000 0.00001 0.00001 -0.10411 D43 0.07995 0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 0.00000 0.00000 -0.00000 -0.00000 -2.39599 D46 0.19881 0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 -0.00001 -0.00001 -2.88749 D48 0.27080 -0.00000 0.00000 -0.00001 -0.00001 0.27080 D49 -0.26608 -0.00000 0.00000 -0.00001 -0.00001 -0.26609 D50 2.89221 -0.00000 0.00000 -0.00001 -0.00001 2.89220 D51 2.29320 -0.00000 0.00000 -0.00001 -0.00001 2.29318 D52 -0.83170 0.00000 0.00000 -0.00001 -0.00001 -0.83171 D53 0.04287 -0.00000 0.00000 0.00002 0.00002 0.04289 D54 3.07869 -0.00000 0.00000 0.00001 0.00001 3.07870 D55 -2.52965 0.00000 0.00000 0.00002 0.00002 -2.52963 D56 0.50617 0.00000 0.00000 0.00001 0.00001 0.50618 D57 1.20081 0.00000 0.00000 0.00002 0.00002 1.20084 D58 -2.04655 0.00000 0.00000 0.00002 0.00002 -2.04654 D59 -0.22920 -0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.229688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708094 5.250744 7.303200 2 9 0 -1.091602 8.017481 3.885211 3 9 0 3.926321 9.708369 4.030360 4 8 0 3.114434 5.636634 4.849335 5 1 0 3.289027 5.419106 3.911995 6 7 0 5.231380 7.470075 0.931292 7 7 0 4.367604 6.040648 2.442213 8 7 0 4.965562 7.083320 3.066987 9 7 0 2.060518 7.508353 8.471414 10 7 0 -0.517440 9.401937 15.385880 11 6 0 4.550988 6.321924 1.164594 12 6 0 5.469539 7.922529 2.151290 13 6 0 4.957401 7.164352 4.517650 14 6 0 3.556733 6.923828 5.050511 15 6 0 2.444218 8.031706 4.946882 16 6 0 1.085421 7.559542 4.605739 17 6 0 0.142483 8.435608 4.209699 18 6 0 0.383076 9.855021 4.363958 19 6 0 1.672040 10.260678 4.334297 20 6 0 2.684685 9.396680 4.460466 21 6 0 3.107292 7.546326 6.302343 22 6 0 2.326262 6.878726 7.363698 23 6 0 1.051711 5.472449 8.871413 24 6 0 1.337745 6.723952 9.342315 25 6 0 0.940414 7.282703 10.649321 26 6 0 0.404804 6.470872 11.657052 27 6 0 0.026000 7.010879 12.875449 28 6 0 0.185225 8.382423 13.105103 29 6 0 0.725806 9.203162 12.109308 30 6 0 1.099014 8.652058 10.893529 31 6 0 -0.203352 8.946372 14.366514 32 1 0 4.181039 5.675237 0.382409 33 1 0 5.988472 8.832183 2.413377 34 1 0 0.853044 6.506328 4.692657 35 1 0 -0.451560 10.488777 4.658546 36 1 0 3.749333 8.320825 6.709082 37 1 0 0.490871 4.681439 9.347173 38 1 0 0.289907 5.404115 11.500366 39 1 0 -0.386458 6.375175 13.650491 40 1 0 0.849732 10.264943 12.289439 41 1 0 1.518104 9.281379 10.117701 42 1 0 5.348601 8.135698 4.806483 43 1 0 5.602513 6.381442 4.924258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213040 0.000000 3 F 5.958392 5.297143 0.000000 4 O 2.854498 4.928357 4.231892 0.000000 5 H 3.745393 5.093346 4.337964 0.977961 0.000000 6 N 7.611846 7.000385 4.039476 4.816018 4.106556 7 N 5.596976 5.982728 4.021084 2.743701 1.926111 8 N 5.649330 6.183153 2.983117 2.948955 2.508868 9 N 2.566267 5.588232 5.295683 4.211120 5.163573 10 N 9.354951 11.597921 12.197899 11.763792 12.728007 11 C 6.849230 6.489645 4.480048 4.013804 3.155287 12 C 6.915857 6.787052 3.016895 4.248680 3.757904 13 C 4.688196 6.141519 2.787939 2.416706 2.489212 14 C 3.360251 4.915386 2.988473 1.375852 1.905800 15 C 3.718583 3.691798 2.418231 2.488990 2.934343 16 C 3.604798 2.338439 3.608217 2.806031 3.149385 17 C 4.707892 1.342792 3.996187 4.132296 4.369055 18 C 5.620871 2.404252 3.561934 5.048831 5.322233 19 C 5.823669 3.587664 2.340770 4.871092 5.121894 20 C 5.120904 4.061213 1.350481 3.804451 4.060436 21 C 2.868652 4.867774 3.241474 2.399626 3.204973 22 C 1.742446 5.007837 4.655987 2.913079 3.869323 23 C 1.714434 5.994430 7.045722 4.523151 5.440979 24 C 2.542733 6.111868 6.619996 4.952348 5.915953 25 C 3.989325 7.100857 7.655727 6.409036 7.374316 26 C 4.705667 8.064288 9.002716 7.374487 8.331318 27 C 6.080911 9.115189 10.036163 8.708932 9.670812 28 C 6.766730 9.315035 9.904792 9.180269 10.145348 29 C 6.299617 8.505562 8.704478 8.434031 9.385368 30 C 4.983009 7.370075 7.497503 7.048899 7.999372 31 C 8.197664 10.559808 11.156654 10.608430 11.573041 32 H 7.361589 6.749553 5.444133 4.592664 3.649557 33 H 7.420156 7.277189 2.763115 4.940194 4.602385 34 H 3.020354 2.591756 4.487398 2.427921 2.779478 35 H 6.252622 2.667396 4.491046 6.024616 6.344359 36 H 3.734305 5.612568 3.021946 3.326655 4.056544 37 H 2.446132 6.592907 8.083368 5.293961 6.157515 38 H 4.432942 8.168772 9.356875 7.229677 8.159554 39 H 6.777876 9.927492 11.056997 9.500634 10.452826 40 H 7.123311 8.913524 8.831057 9.050153 9.980674 41 H 4.919708 6.874004 6.560301 6.602129 7.520911 42 H 5.273505 6.506837 2.257996 3.352411 3.524461 43 H 4.701526 6.969033 3.831073 2.598248 2.702404 6 7 8 9 10 6 N 0.000000 7 N 2.252166 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179809 6.620277 6.150428 0.000000 10 N 15.675335 14.237290 13.681900 7.618488 0.000000 11 C 1.354849 1.321006 2.090621 7.810229 15.408453 12 C 1.322811 2.200084 1.340435 7.192839 14.600923 13 C 3.609778 2.432696 1.452947 4.913504 12.373322 14 C 4.480044 2.870668 2.438155 3.779274 11.382432 15 C 4.920230 3.733241 3.284907 3.583776 10.937167 16 C 5.540627 4.214333 4.201195 3.987089 11.053281 17 C 6.130014 5.168315 5.137758 4.764544 11.237273 18 C 6.401345 5.841147 5.510321 5.019150 11.067926 19 C 5.660107 5.353008 4.748574 4.984170 11.299059 20 C 4.759468 4.262453 3.534942 4.476949 11.385003 21 C 5.776310 4.330826 3.759663 2.408744 9.954527 22 C 7.082743 5.393557 5.046730 1.301571 8.877423 23 C 9.192697 7.256212 7.183627 2.307075 7.767972 24 C 9.298516 7.566925 7.257406 1.377009 6.865711 25 C 10.624857 8.980253 8.586813 2.459437 5.389942 26 C 11.804074 10.040026 9.744989 3.737117 4.831753 27 C 13.037244 11.342103 10.982279 4.876707 3.509237 28 C 13.209760 11.690741 11.193885 5.074623 2.595205 29 C 12.175871 10.803560 10.209448 4.229433 3.510142 30 C 10.849871 9.430158 8.869379 2.845908 4.832852 31 C 14.567806 13.096787 12.564551 6.476513 1.159869 32 H 2.150799 2.100268 3.131316 8.560895 16.157603 33 H 2.150605 3.228112 2.128866 7.340379 14.523682 34 H 5.852051 4.199224 4.459655 4.091584 11.162786 35 H 7.436451 6.922595 6.593588 5.452653 10.782451 36 H 6.025205 4.877257 4.034288 2.572552 9.729388 37 H 10.053655 8.034611 8.076671 3.349953 7.730832 38 H 11.848699 9.954040 9.787919 4.091140 5.633081 39 H 13.947651 12.179430 11.880915 5.839061 3.491420 40 H 12.490702 11.277763 10.588503 4.862315 3.493120 41 H 10.072703 8.805401 8.150398 2.479535 5.649043 42 H 3.933688 3.307772 2.068831 4.963544 12.162954 43 H 4.155315 2.793150 2.085136 5.137896 12.490907 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481069 2.537081 0.000000 14 C 4.056005 3.614099 1.517783 0.000000 15 C 4.654840 4.120658 2.693071 1.573474 0.000000 16 C 5.038187 5.037516 3.893092 2.590239 1.478393 17 C 5.759795 5.733918 4.989425 3.827472 2.450420 18 C 6.331682 5.873886 5.309216 4.374397 2.812932 19 C 5.818001 4.965225 4.518235 3.898666 2.437178 20 C 4.878523 3.906511 3.186188 2.687679 1.468870 21 C 5.475389 4.790927 2.598834 1.468532 1.585098 22 C 6.609714 6.175671 3.886446 2.620482 2.680350 23 C 8.506563 8.407149 6.088695 4.793843 4.887823 24 C 8.795548 8.379687 6.047583 4.835643 4.717450 25 C 10.194086 9.650849 7.331274 6.190363 5.944766 26 C 11.282938 10.868227 8.495770 7.333908 7.184830 27 C 12.573556 12.061128 9.705415 8.585064 8.351769 28 C 12.879492 12.170518 9.899582 8.852741 8.472463 29 C 11.946561 11.104285 8.927285 7.939530 7.458257 30 C 10.582902 9.801043 7.599490 6.570238 6.128378 31 C 14.275230 13.507097 11.260955 10.247773 9.827294 32 H 1.080222 3.136797 4.463230 4.872362 5.422537 33 H 3.150749 1.079561 2.876235 4.063206 4.429576 34 H 5.114296 5.456757 4.160453 2.759040 2.218838 35 H 7.388901 6.923249 6.350473 5.378560 3.808657 36 H 5.948075 4.887864 2.756670 2.177051 2.211845 37 H 9.280643 9.331266 7.031290 5.734904 5.865356 38 H 11.217280 10.980720 8.581507 7.387984 7.381967 39 H 13.426796 12.996871 10.610769 9.476785 9.301056 40 H 12.369675 11.384709 9.321336 8.419797 7.838550 41 H 9.905295 8.995778 6.904429 5.948989 5.399697 42 H 4.146000 2.666480 1.086266 2.176917 2.909633 43 H 3.904397 3.175214 1.092908 2.120222 3.563525 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447901 0.000000 19 C 2.777397 2.384523 1.351616 0.000000 20 C 2.440046 2.729347 2.348786 1.337109 0.000000 21 C 2.639433 3.736318 4.063098 3.647035 2.644791 22 C 3.099925 4.140106 4.651101 4.587251 3.859704 23 C 4.749007 5.598087 6.322275 6.625508 6.125573 24 C 4.816329 5.540953 5.958106 6.140067 5.726271 25 C 6.051657 6.590494 6.814194 7.020195 6.768553 26 C 7.167249 7.706625 8.040034 8.342137 8.096237 27 C 8.355329 8.782861 8.981210 9.285576 9.141805 28 C 8.586424 8.895666 8.866528 9.092057 9.055704 29 C 7.689887 7.958218 7.780285 7.903448 7.898066 30 C 6.382012 6.755397 6.677948 6.777871 6.667317 31 C 9.942684 10.175529 10.060849 10.290281 10.328278 32 H 5.565067 6.211097 6.909982 6.552767 5.720032 33 H 5.519599 6.128591 6.022576 4.935799 3.927370 34 H 1.082042 2.111934 3.397449 3.859316 3.429717 35 H 3.308400 2.184000 1.088598 2.160289 3.326852 36 H 3.478510 4.389699 4.380074 3.703751 2.710574 37 H 5.578366 6.372503 7.184010 7.592890 7.136261 38 H 7.267365 7.897183 8.411157 8.766358 8.440126 39 H 9.239952 9.677486 9.946920 10.301749 10.149778 40 H 8.149478 8.314377 7.949783 7.997530 8.087877 41 H 5.790825 6.124716 5.892615 5.867749 5.777414 42 H 4.306618 5.248786 5.273361 4.272657 2.967533 43 H 4.679049 5.877254 6.294618 5.553840 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093680 4.721359 3.029046 2.508473 1.400524 27 C 7.279202 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491335 5.521348 4.950596 3.765263 2.421938 30 C 5.131745 4.136490 3.768435 2.486132 1.399973 31 C 8.829006 7.727454 6.621137 5.705849 4.230074 32 H 6.300756 7.323044 9.049696 9.458543 10.885544 33 H 5.007862 6.460143 8.795774 8.607211 9.783381 34 H 2.958770 3.073030 4.309336 4.679916 6.007682 35 H 4.901583 5.297793 6.720983 6.270024 6.935841 36 H 1.085128 2.129156 4.479519 3.911480 4.949062 37 H 4.931959 3.482944 1.080086 2.211125 2.943510 38 H 6.288574 4.840789 2.737957 2.738087 2.162528 39 H 8.220290 6.865580 5.071768 4.653483 3.404588 40 H 6.952177 6.157072 5.889966 4.632744 3.404698 41 H 4.482508 3.743046 4.034687 2.678467 2.147336 42 H 2.758337 4.153777 6.486896 6.217215 7.368750 43 H 3.079319 4.114849 6.092299 6.150186 7.437997 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386045 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916818 13.233455 13.607437 12.724192 11.350946 33 H 11.054350 12.178800 12.173454 11.038313 9.790415 34 H 6.978895 8.239943 8.644939 7.892770 6.566237 35 H 8.115171 8.935398 8.728491 7.651983 6.682277 36 H 6.252248 7.321425 7.322278 6.251614 4.964223 37 H 2.923186 4.253367 5.283251 5.303826 4.304285 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157154 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610637 9.731573 9.776934 8.708672 7.441623 43 H 8.506156 9.732170 10.013849 9.130681 7.814691 31 32 33 34 35 31 C 0.000000 32 H 15.015938 0.000000 33 H 13.462140 4.166288 0.000000 34 H 10.032612 5.508584 6.080899 0.000000 35 H 9.832867 7.931992 7.018483 4.190830 0.000000 36 H 8.640099 6.871120 4.871171 3.968231 5.152884 37 H 6.623095 9.745356 9.773935 5.012575 7.523069 38 H 4.583197 11.782333 11.260491 6.919313 8.556521 39 H 2.675307 14.049696 13.151021 9.044135 9.888429 40 H 2.676165 13.188645 11.224796 8.475748 7.744287 41 H 4.596527 10.717807 8.918664 6.129789 5.927879 42 H 11.084926 5.195142 2.573224 4.783078 6.261049 43 H 11.377309 4.811206 3.529818 4.756753 7.320697 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590238 2.280107 0.000000 39 H 8.311047 4.707122 2.454275 0.000000 40 H 6.582376 6.321489 4.956177 4.302433 0.000000 41 H 4.185658 4.775810 4.295743 4.955198 2.475998 42 H 2.492351 7.493151 8.823832 10.686760 8.987110 43 H 3.221969 6.970012 8.510238 10.583713 9.587304 41 42 43 41 H 0.000000 42 H 6.647882 0.000000 43 H 7.215531 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252950 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3152842270 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2811532251 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000028 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2165. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2860 1719. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3156 489. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001669 -0.000000366 0.000000153 2 9 -0.000000163 -0.000002475 -0.000000198 3 9 -0.000001062 0.000001146 -0.000000116 4 8 0.000001489 0.000000764 -0.000000017 5 1 0.000001745 0.000000643 0.000000293 6 7 0.000000449 0.000002059 0.000000192 7 7 0.000001364 0.000001095 0.000000184 8 7 0.000000828 0.000001888 0.000000164 9 7 0.000000052 0.000000099 0.000000002 10 7 -0.000001738 -0.000001441 -0.000000091 11 6 0.000001201 0.000001417 0.000000272 12 6 -0.000000296 0.000002363 -0.000000167 13 6 0.000000442 0.000001984 0.000000136 14 6 0.000000483 0.000000569 0.000000346 15 6 -0.000000312 0.000000225 -0.000000188 16 6 0.000000206 -0.000000851 0.000000043 17 6 -0.000000455 -0.000001647 -0.000000117 18 6 -0.000001599 -0.000001304 -0.000000196 19 6 -0.000001942 -0.000000193 -0.000000243 20 6 -0.000001387 -0.000000250 0.000000248 21 6 0.000000298 0.000000730 -0.000000215 22 6 0.000000394 0.000000208 0.000000056 23 6 0.000001282 -0.000000818 0.000000015 24 6 0.000000571 -0.000000493 0.000000009 25 6 -0.000000014 -0.000000770 -0.000000055 26 6 0.000000542 -0.000001182 -0.000000007 27 6 0.000000031 -0.000001432 -0.000000005 28 6 -0.000000858 -0.000001047 -0.000000115 29 6 -0.000001334 -0.000000586 -0.000000251 30 6 -0.000000962 -0.000000410 -0.000000067 31 6 -0.000001336 -0.000001455 -0.000000374 32 1 0.000001734 0.000001128 0.000000302 33 1 -0.000000697 0.000002447 0.000000191 34 1 0.000000947 -0.000000970 -0.000000005 35 1 -0.000001935 -0.000002093 -0.000000341 36 1 -0.000000542 0.000001033 0.000000055 37 1 0.000001985 -0.000001032 0.000000056 38 1 0.000001342 -0.000001029 0.000000043 39 1 0.000000555 -0.000001497 -0.000000113 40 1 -0.000002176 -0.000000716 -0.000000220 41 1 -0.000001394 -0.000000319 -0.000000058 42 1 -0.000000280 0.000002146 0.000000142 43 1 0.000000871 0.000002434 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002475 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000087 Search for a local minimum. Step number 86 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 86 DE= 4.00D-11 DEPred=-2.23D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 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 0 1 0 Eigenvalues --- 0.00154 0.00199 0.00275 0.00942 0.01111 Eigenvalues --- 0.01226 0.01493 0.01513 0.01586 0.01806 Eigenvalues --- 0.01882 0.01923 0.01967 0.02056 0.02090 Eigenvalues --- 0.02099 0.02145 0.02154 0.02163 0.02197 Eigenvalues --- 0.02205 0.02213 0.02226 0.02259 0.02372 Eigenvalues --- 0.02465 0.02513 0.02542 0.02595 0.02715 Eigenvalues --- 0.02823 0.03342 0.04847 0.05265 0.05468 Eigenvalues --- 0.05693 0.05944 0.06557 0.06999 0.07330 Eigenvalues --- 0.07658 0.08301 0.09142 0.10134 0.12217 Eigenvalues --- 0.13014 0.15113 0.15813 0.15898 0.15960 Eigenvalues --- 0.16001 0.16005 0.16011 0.16036 0.16121 Eigenvalues --- 0.16786 0.17798 0.18643 0.20301 0.20837 Eigenvalues --- 0.22017 0.22523 0.22855 0.22980 0.23840 Eigenvalues --- 0.23939 0.24414 0.24530 0.24632 0.24956 Eigenvalues --- 0.25009 0.25296 0.25459 0.26000 0.27963 Eigenvalues --- 0.28886 0.30073 0.30419 0.30793 0.32315 Eigenvalues --- 0.32761 0.33310 0.34370 0.34755 0.34992 Eigenvalues --- 0.35110 0.35166 0.35253 0.35348 0.35417 Eigenvalues --- 0.35423 0.35444 0.35567 0.35650 0.35789 Eigenvalues --- 0.35993 0.36107 0.36519 0.40555 0.41162 Eigenvalues --- 0.42242 0.42543 0.44227 0.45824 0.46649 Eigenvalues --- 0.46697 0.47894 0.48395 0.48987 0.50590 Eigenvalues --- 0.50673 0.51158 0.52041 0.52599 0.53284 Eigenvalues --- 0.55117 0.56629 0.56890 0.58200 0.61190 Eigenvalues --- 0.64627 0.67011 1.28454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.13744885D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41350 0.58650 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53305 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73614 0.00000 -0.00000 0.00000 -0.00000 2.73613 R29 2.55418 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 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0.02159 -0.00000 -0.00000 0.00000 -0.00000 0.02159 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13434 0.00000 0.00000 -0.00000 0.00000 3.13434 D94 -0.00618 0.00000 0.00000 -0.00000 0.00000 -0.00618 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 -0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 -0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 0.00000 -0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 -0.00000 0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.368078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708080 5.250750 7.303195 2 9 0 -1.091594 8.017482 3.885187 3 9 0 3.926328 9.708376 4.030379 4 8 0 3.114433 5.636637 4.849336 5 1 0 3.289039 5.419103 3.912001 6 7 0 5.231358 7.470075 0.931293 7 7 0 4.367628 6.040629 2.442223 8 7 0 4.965564 7.083318 3.066991 9 7 0 2.060517 7.508355 8.471416 10 7 0 -0.517425 9.401927 15.385890 11 6 0 4.550997 6.321907 1.164603 12 6 0 5.469512 7.922538 2.151288 13 6 0 4.957402 7.164354 4.517654 14 6 0 3.556733 6.923830 5.050513 15 6 0 2.444218 8.031710 4.946882 16 6 0 1.085423 7.559546 4.605732 17 6 0 0.142489 8.435610 4.209683 18 6 0 0.383080 9.855024 4.363938 19 6 0 1.672044 10.260683 4.334289 20 6 0 2.684687 9.396684 4.460469 21 6 0 3.107289 7.546328 6.302344 22 6 0 2.326257 6.878729 7.363697 23 6 0 1.051698 5.472455 8.871408 24 6 0 1.337739 6.723954 9.342314 25 6 0 0.940412 7.282703 10.649322 26 6 0 0.404804 6.470870 11.657052 27 6 0 0.026004 7.010875 12.875452 28 6 0 0.185231 8.382418 13.105109 29 6 0 0.725812 9.203159 12.109315 30 6 0 1.099015 8.652057 10.893533 31 6 0 -0.203341 8.946364 14.366523 32 1 0 4.181060 5.675207 0.382422 33 1 0 5.988424 8.832206 2.413371 34 1 0 0.853046 6.506332 4.692652 35 1 0 -0.451561 10.488779 4.658515 36 1 0 3.749330 8.320827 6.709084 37 1 0 0.490854 4.681447 9.347166 38 1 0 0.289905 5.404114 11.500364 39 1 0 -0.386454 6.375169 13.650494 40 1 0 0.849740 10.264940 12.289448 41 1 0 1.518104 9.281380 10.117705 42 1 0 5.348601 8.135700 4.806485 43 1 0 5.602514 6.381445 4.924264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213038 0.000000 3 F 5.958387 5.297146 0.000000 4 O 2.854498 4.928354 4.231893 0.000000 5 H 3.745394 5.093353 4.337973 0.977960 0.000000 6 N 7.611834 7.000348 4.039483 4.816007 4.106544 7 N 5.596977 5.982742 4.021113 2.743702 1.926109 8 N 5.649330 6.183145 2.983128 2.948953 2.508862 9 N 2.566267 5.588247 5.295673 4.211119 5.163575 10 N 9.354951 11.597954 12.197889 11.763791 12.728008 11 C 6.849224 6.489638 4.480073 4.013798 3.155279 12 C 6.915849 6.787012 3.016887 4.248670 3.757893 13 C 4.688200 6.141515 2.787937 2.416706 2.489208 14 C 3.360251 4.915385 2.988473 1.375851 1.905801 15 C 3.718581 3.691798 2.418230 2.488991 2.934351 16 C 3.604795 2.338439 3.608219 2.806029 3.149394 17 C 4.707890 1.342792 3.996189 4.132295 4.369063 18 C 5.620871 2.404252 3.561935 5.048830 5.322240 19 C 5.823670 3.587665 2.340770 4.871094 5.121904 20 C 5.120901 4.061213 1.350482 3.804451 4.060445 21 C 2.868652 4.867778 3.241466 2.399625 3.204974 22 C 1.742446 5.007843 4.655979 2.913078 3.869324 23 C 1.714434 5.994436 7.045715 4.523151 5.440980 24 C 2.542732 6.111883 6.619986 4.952348 5.915954 25 C 3.989325 7.100879 7.655717 6.409036 7.374317 26 C 4.705666 8.064310 9.002707 7.374485 8.331317 27 C 6.080910 9.115215 10.036153 8.708930 9.670812 28 C 6.766729 9.315064 9.904782 9.180268 10.145349 29 C 6.299617 8.505590 8.704468 8.434031 9.385370 30 C 4.983009 7.370100 7.497493 7.048899 7.999375 31 C 8.197664 10.559839 11.156644 10.608428 11.573043 32 H 7.361582 6.749556 5.444164 4.592658 3.649550 33 H 7.420144 7.277134 2.763083 4.940183 4.602373 34 H 3.020349 2.591756 4.487400 2.427919 2.779487 35 H 6.252626 2.667394 4.491046 6.024617 6.344367 36 H 3.734306 5.612571 3.021933 3.326654 4.056543 37 H 2.446132 6.592912 8.083361 5.293962 6.157516 38 H 4.432941 8.168791 9.356865 7.229675 8.159552 39 H 6.777875 9.927519 11.056987 9.500632 10.452825 40 H 7.123311 8.913554 8.831047 9.050153 9.980678 41 H 4.919709 6.874027 6.560291 6.602130 7.520915 42 H 5.273509 6.506834 2.257988 3.352411 3.524457 43 H 4.701532 6.969031 3.831070 2.598249 2.702396 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179801 6.620283 6.150427 0.000000 10 N 15.675329 14.237296 13.681900 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408454 12 C 1.322811 2.200085 1.340435 7.192830 14.600914 13 C 3.609778 2.432695 1.452947 4.913503 12.373319 14 C 4.480037 2.870675 2.438155 3.779273 11.382431 15 C 4.920217 3.733259 3.284908 3.583778 10.937171 16 C 5.540603 4.214351 4.201191 3.987096 11.053293 17 C 6.129982 5.168332 5.137752 4.764557 11.237298 18 C 6.401315 5.841166 5.510317 5.019165 11.067955 19 C 5.660087 5.353031 4.748575 4.984179 11.299077 20 C 4.759457 4.262477 3.534946 4.476949 11.385007 21 C 5.776302 4.330833 3.759663 2.408744 9.954527 22 C 7.082734 5.393562 5.046730 1.301571 8.877423 23 C 9.192686 7.256214 7.183626 2.307076 7.767971 24 C 9.298507 7.566929 7.257405 1.377009 6.865711 25 C 10.624849 8.980258 8.586812 2.459437 5.389942 26 C 11.804065 10.040028 9.744987 3.737117 4.831753 27 C 13.037236 11.342105 10.982277 4.876707 3.509237 28 C 13.209752 11.690747 11.193884 5.074623 2.595204 29 C 12.175865 10.803568 10.209448 4.229434 3.510141 30 C 10.849865 9.430166 8.869380 2.845908 4.832852 31 C 14.567799 13.096793 12.564550 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560896 16.157607 33 H 2.150605 3.228112 2.128866 7.340364 14.523667 34 H 5.852028 4.199238 4.459651 4.091588 11.162796 35 H 7.436418 6.922613 6.593584 5.452676 10.782494 36 H 6.025201 4.877263 4.034289 2.572550 9.729386 37 H 10.053643 8.034612 8.076671 3.349953 7.730831 38 H 11.848688 9.954039 9.787915 4.091140 5.633081 39 H 13.947641 12.179431 11.880913 5.839060 3.491421 40 H 12.490697 11.277773 10.588504 4.862315 3.493120 41 H 10.072698 8.805412 8.150400 2.479536 5.649042 42 H 3.933690 3.307773 2.068831 4.963545 12.162952 43 H 4.155320 2.793139 2.085136 5.137894 12.490900 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614090 1.517783 0.000000 15 C 4.654845 4.120639 2.693072 1.573476 0.000000 16 C 5.038187 5.037488 3.893091 2.590239 1.478393 17 C 5.759792 5.733882 4.989422 3.827472 2.450420 18 C 6.331682 5.873850 5.309214 4.374398 2.812932 19 C 5.818010 4.965196 4.518235 3.898669 2.437179 20 C 4.878535 3.906490 3.186189 2.687680 1.468870 21 C 5.475389 4.790918 2.598834 1.468531 1.585098 22 C 6.609712 6.175662 3.886447 2.620482 2.680350 23 C 8.506557 8.407140 6.088697 4.793843 4.887822 24 C 8.795546 8.379678 6.047583 4.835642 4.717451 25 C 10.194085 9.650840 7.331274 6.190362 5.944768 26 C 11.282934 10.868218 8.495769 7.333907 7.184832 27 C 12.573553 12.061119 9.705413 8.585062 8.351772 28 C 12.879492 12.170510 9.899580 8.852741 8.472467 29 C 11.946564 11.104277 8.927284 7.939530 7.458261 30 C 10.582905 9.801035 7.599490 6.570238 6.128382 31 C 14.275230 13.507088 11.260952 10.247772 9.827298 32 H 1.080222 3.136796 4.463228 4.872363 5.422547 33 H 3.150749 1.079561 2.876237 4.063193 4.429544 34 H 5.114292 5.456732 4.160452 2.759039 2.218838 35 H 7.388899 6.923213 6.350474 5.378564 3.808659 36 H 5.948077 4.887858 2.756671 2.177050 2.211846 37 H 9.280636 9.331257 7.031293 5.734904 5.865355 38 H 11.217273 10.980711 8.581505 7.387982 7.381968 39 H 13.426792 12.996861 10.610767 9.476783 9.301059 40 H 12.369680 11.384701 9.321336 8.419798 7.838555 41 H 9.905300 8.995770 6.904429 5.948990 5.399702 42 H 4.146001 2.666482 1.086265 2.176918 2.909634 43 H 3.904393 3.175225 1.092908 2.120221 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639433 3.736321 4.063104 3.647039 2.644790 22 C 3.099927 4.140112 4.651110 4.587257 3.859703 23 C 4.749008 5.598092 6.322282 6.625512 6.125571 24 C 4.816335 5.540965 5.958120 6.140075 5.726270 25 C 6.051665 6.590511 6.814213 7.020207 6.768554 26 C 7.167257 7.706642 8.040055 8.342149 8.096238 27 C 8.355338 8.782881 8.981233 9.285590 9.141807 28 C 8.586435 8.895688 8.866554 9.092073 9.055707 29 C 7.689898 7.958240 7.780311 7.903464 7.898069 30 C 6.382022 6.755417 6.677971 6.777885 6.667319 31 C 9.942696 10.175552 10.060877 10.290298 10.328282 32 H 5.565074 6.211103 6.909992 6.552785 5.720051 33 H 5.519558 6.128538 6.022520 4.935748 3.927330 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308401 2.183999 1.088598 2.160289 3.326852 36 H 3.478510 4.389702 4.380081 3.703756 2.710572 37 H 5.578365 6.372506 7.184015 7.592893 7.136258 38 H 7.267371 7.897198 8.411174 8.766368 8.440126 39 H 9.239961 9.677505 9.946943 10.301762 10.149779 40 H 8.149490 8.314401 7.949812 7.997547 8.087881 41 H 5.790835 6.124735 5.892638 5.867763 5.777416 42 H 4.306616 5.248784 5.273360 4.272657 2.967532 43 H 4.679048 5.877253 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093680 4.721359 3.029045 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450845 6.309428 5.209882 4.270528 2.794738 29 C 6.491335 5.521348 4.950595 3.765263 2.421938 30 C 5.131746 4.136491 3.768434 2.486132 1.399973 31 C 8.829006 7.727454 6.621136 5.705849 4.230073 32 H 6.300758 7.323043 9.049691 9.458541 10.885545 33 H 5.007847 6.460129 8.795762 8.607197 9.783367 34 H 2.958769 3.073030 4.309335 4.679919 6.007687 35 H 4.901592 5.297806 6.720995 6.270046 6.935870 36 H 1.085128 2.129156 4.479519 3.911480 4.949061 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288573 4.840788 2.737957 2.738086 2.162528 39 H 8.220289 6.865579 5.071768 4.653483 3.404588 40 H 6.952179 6.157073 5.889965 4.632744 3.404698 41 H 4.482510 3.743047 4.034687 2.678468 2.147337 42 H 2.758339 4.153779 6.486899 6.217217 7.368751 43 H 3.079319 4.114850 6.092302 6.150186 7.437994 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916815 13.233454 13.607439 12.724197 11.350951 33 H 11.054337 12.178787 12.173439 11.038298 9.790399 34 H 6.978900 8.239951 8.644947 7.892779 6.566245 35 H 8.115201 8.935432 8.728529 7.652022 6.682312 36 H 6.252247 7.321423 7.322277 6.251613 4.964222 37 H 2.923186 4.253366 5.283250 5.303824 4.304284 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610637 9.731573 9.776933 8.708673 7.441624 43 H 8.506152 9.732166 10.013844 9.130677 7.814689 31 32 33 34 35 31 C 0.000000 32 H 15.015942 0.000000 33 H 13.462125 4.166288 0.000000 34 H 10.032621 5.508587 6.080865 0.000000 35 H 9.832908 7.932000 7.018426 4.190830 0.000000 36 H 8.640097 6.871124 4.871160 3.968230 5.152896 37 H 6.623093 9.745348 9.773924 5.012573 7.523078 38 H 4.583196 11.782326 11.260478 6.919318 8.556547 39 H 2.675307 14.049692 13.151008 9.044141 9.888464 40 H 2.676166 13.188654 11.224780 8.475757 7.744329 41 H 4.596527 10.717815 8.918648 6.129796 5.927913 42 H 11.084925 5.195143 2.573225 4.783076 6.261051 43 H 11.377303 4.811198 3.529835 4.756752 7.320699 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590236 2.280108 0.000000 39 H 8.311045 4.707122 2.454275 0.000000 40 H 6.582375 6.321488 4.956177 4.302434 0.000000 41 H 4.185658 4.775809 4.295743 4.955199 2.475998 42 H 2.492353 7.493154 8.823831 10.686759 8.987110 43 H 3.221968 6.970016 8.510234 10.583707 9.587300 41 42 43 41 H 0.000000 42 H 6.647884 0.000000 43 H 7.215529 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252947 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3151338456 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2810028489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000017 0.000013 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3335 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1953 1830. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001677 -0.000000347 0.000000097 2 9 -0.000000098 -0.000002483 -0.000000153 3 9 -0.000001252 0.000001138 -0.000000106 4 8 0.000001523 0.000000629 0.000000150 5 1 0.000001714 0.000000661 0.000000153 6 7 0.000000497 0.000001875 0.000000309 7 7 0.000001116 0.000001346 0.000000166 8 7 0.000000637 0.000001962 0.000000144 9 7 -0.000000067 -0.000000012 -0.000000031 10 7 -0.000001704 -0.000001557 -0.000000350 11 6 0.000001192 0.000001456 0.000000127 12 6 0.000000062 0.000002109 0.000000022 13 6 0.000000368 0.000001896 0.000000243 14 6 0.000000477 0.000000804 0.000000087 15 6 -0.000000049 0.000000100 0.000000090 16 6 0.000000065 -0.000000888 -0.000000081 17 6 -0.000000561 -0.000001602 -0.000000204 18 6 -0.000001337 -0.000001249 -0.000000193 19 6 -0.000001932 -0.000000716 -0.000000159 20 6 -0.000001390 0.000000428 -0.000000051 21 6 0.000000114 0.000000652 0.000000017 22 6 0.000000468 0.000000184 0.000000076 23 6 0.000001463 -0.000000684 0.000000065 24 6 0.000000479 -0.000000455 0.000000014 25 6 0.000000039 -0.000000685 -0.000000048 26 6 0.000000589 -0.000001002 -0.000000094 27 6 0.000000093 -0.000001411 -0.000000118 28 6 -0.000000843 -0.000001204 -0.000000294 29 6 -0.000001348 -0.000000672 -0.000000290 30 6 -0.000000947 -0.000000648 -0.000000144 31 6 -0.000001476 -0.000001137 0.000000256 32 1 0.000001677 0.000001135 0.000000204 33 1 -0.000000649 0.000002464 0.000000139 34 1 0.000000888 -0.000001100 -0.000000016 35 1 -0.000001957 -0.000002028 -0.000000234 36 1 -0.000000505 0.000001129 0.000000057 37 1 0.000001983 -0.000001087 0.000000066 38 1 0.000001336 -0.000001113 0.000000025 39 1 0.000000515 -0.000001495 -0.000000037 40 1 -0.000002198 -0.000000646 -0.000000170 41 1 -0.000001377 -0.000000307 -0.000000098 42 1 -0.000000283 0.000002202 0.000000131 43 1 0.000000999 0.000002360 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002483 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000064 Search for a local minimum. Step number 87 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 87 DE= -3.96D-11 DEPred=-3.37D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00124 0.00212 0.00336 0.00942 0.01106 Eigenvalues --- 0.01201 0.01503 0.01535 0.01581 0.01806 Eigenvalues --- 0.01882 0.01927 0.01975 0.02060 0.02095 Eigenvalues --- 0.02099 0.02148 0.02156 0.02162 0.02196 Eigenvalues --- 0.02205 0.02213 0.02226 0.02256 0.02367 Eigenvalues --- 0.02469 0.02524 0.02562 0.02596 0.02728 Eigenvalues --- 0.02879 0.03344 0.04787 0.05256 0.05527 Eigenvalues --- 0.05729 0.05931 0.06542 0.06874 0.07330 Eigenvalues --- 0.07610 0.08297 0.09119 0.09971 0.12169 Eigenvalues --- 0.13151 0.15026 0.15828 0.15891 0.15969 Eigenvalues --- 0.16001 0.16002 0.16013 0.16038 0.16121 Eigenvalues --- 0.16717 0.17789 0.18691 0.20268 0.20851 Eigenvalues --- 0.22027 0.22393 0.22863 0.22974 0.23831 Eigenvalues --- 0.23956 0.24423 0.24526 0.24657 0.24963 Eigenvalues --- 0.25014 0.25245 0.25608 0.26001 0.27979 Eigenvalues --- 0.29131 0.30178 0.30550 0.30771 0.32352 Eigenvalues --- 0.33247 0.33407 0.34378 0.34744 0.34999 Eigenvalues --- 0.35099 0.35166 0.35251 0.35348 0.35418 Eigenvalues --- 0.35433 0.35456 0.35607 0.35673 0.35788 Eigenvalues --- 0.35994 0.36147 0.36665 0.40495 0.41117 Eigenvalues --- 0.42220 0.42546 0.44176 0.45832 0.46647 Eigenvalues --- 0.46771 0.47926 0.48555 0.49011 0.50614 Eigenvalues --- 0.50753 0.51217 0.52039 0.52503 0.53293 Eigenvalues --- 0.55251 0.56670 0.56886 0.58166 0.61243 Eigenvalues --- 0.64609 0.67518 1.28460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-6.52766110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53608 0.46392 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 -0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 -0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 -0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 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0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 0.00000 2.09547 A7 2.27740 0.00000 -0.00000 0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 0.00000 -0.00000 0.00000 1.94966 A9 2.00061 -0.00000 -0.00000 0.00000 -0.00000 2.00061 A10 2.15871 0.00000 -0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 -0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 -0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 -0.00000 0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 -0.00000 0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 0.00000 0.00000 -0.00000 0.00000 1.90611 A21 1.97533 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 3.14155 D1 0.00712 -0.00000 -0.00000 0.00000 0.00000 0.00712 D2 3.13315 -0.00000 -0.00000 0.00000 0.00000 3.13315 D3 -0.00817 0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12271 -0.00000 0.00000 0.00000 0.00000 3.12271 D5 -0.84999 -0.00000 -0.00001 0.00000 -0.00001 -0.85000 D6 1.68290 0.00000 -0.00001 0.00000 -0.00001 1.68289 D7 2.90549 -0.00000 -0.00001 0.00000 -0.00001 2.90548 D8 -0.00802 -0.00000 0.00000 -0.00000 0.00000 -0.00802 D9 3.13431 -0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00710 0.00000 -0.00000 0.00000 -0.00000 0.00710 D11 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 -0.00000 0.00000 -0.00000 -0.00071 D13 3.11876 0.00000 0.00000 -0.00000 0.00000 3.11876 D14 0.00553 0.00000 0.00000 -0.00000 0.00000 0.00553 D15 -3.13679 0.00000 0.00000 -0.00000 0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 -0.00000 0.00000 -0.00427 D17 3.13467 0.00000 -0.00000 0.00000 0.00000 3.13467 D18 -3.12069 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 -0.00000 -0.00000 0.00000 -0.00000 3.13434 D94 -0.00618 -0.00000 -0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00685 -0.00000 -0.00000 0.00000 0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 -0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 -0.00000 -0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 -0.00000 -0.00000 -0.00000 -0.00000 0.00152 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 0.000006 0.000004 NO Predicted change in Energy=-1.306442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708082 5.250750 7.303196 2 9 0 -1.091599 8.017476 3.885193 3 9 0 3.926322 9.708373 4.030367 4 8 0 3.114435 5.636637 4.849337 5 1 0 3.289037 5.419104 3.912000 6 7 0 5.231370 7.470074 0.931294 7 7 0 4.367621 6.040637 2.442221 8 7 0 4.965565 7.083320 3.066991 9 7 0 2.060517 7.508355 8.471415 10 7 0 -0.517425 9.401928 15.385890 11 6 0 4.550997 6.321913 1.164601 12 6 0 5.469524 7.922535 2.151290 13 6 0 4.957402 7.164357 4.517654 14 6 0 3.556733 6.923831 5.050513 15 6 0 2.444216 8.031708 4.946880 16 6 0 1.085421 7.559543 4.605733 17 6 0 0.142485 8.435605 4.209685 18 6 0 0.383074 9.855020 4.363941 19 6 0 1.672038 10.260679 4.334287 20 6 0 2.684683 9.396682 4.460464 21 6 0 3.107288 7.546329 6.302343 22 6 0 2.326257 6.878730 7.363697 23 6 0 1.051700 5.472455 8.871409 24 6 0 1.337740 6.723955 9.342314 25 6 0 0.940413 7.282703 10.649322 26 6 0 0.404798 6.470872 11.657050 27 6 0 0.025997 7.010877 12.875450 28 6 0 0.185232 8.382419 13.105109 29 6 0 0.725819 9.203159 12.109317 30 6 0 1.099023 8.652057 10.893536 31 6 0 -0.203342 8.946365 14.366523 32 1 0 4.181055 5.675217 0.382420 33 1 0 5.988445 8.832197 2.413374 34 1 0 0.853045 6.506328 4.692652 35 1 0 -0.451565 10.488774 4.658522 36 1 0 3.749327 8.320830 6.709082 37 1 0 0.490857 4.681446 9.347167 38 1 0 0.289893 5.404117 11.500360 39 1 0 -0.386465 6.375172 13.650489 40 1 0 0.849753 10.264938 12.289452 41 1 0 1.518117 9.281378 10.117710 42 1 0 5.348599 8.135703 4.806485 43 1 0 5.602514 6.381448 4.924264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213035 0.000000 3 F 5.958389 5.297144 0.000000 4 O 2.854498 4.928356 4.231892 0.000000 5 H 3.745393 5.093351 4.337968 0.977960 0.000000 6 N 7.611839 7.000364 4.039478 4.816012 4.106549 7 N 5.596976 5.982736 4.021099 2.743701 1.926109 8 N 5.649330 6.183149 2.983122 2.948954 2.508865 9 N 2.566267 5.588244 5.295679 4.211119 5.163574 10 N 9.354951 11.597949 12.197898 11.763791 12.728008 11 C 6.849226 6.489641 4.480061 4.013800 3.155282 12 C 6.915853 6.787030 3.016890 4.248675 3.757897 13 C 4.688199 6.141517 2.787937 2.416706 2.489210 14 C 3.360251 4.915386 2.988473 1.375851 1.905800 15 C 3.718581 3.691798 2.418231 2.488990 2.934348 16 C 3.604793 2.338439 3.608218 2.806030 3.149391 17 C 4.707888 1.342791 3.996188 4.132295 4.369060 18 C 5.620868 2.404252 3.561935 5.048831 5.322238 19 C 5.823667 3.587664 2.340770 4.871093 5.121899 20 C 5.120901 4.061213 1.350482 3.804451 4.060441 21 C 2.868652 4.867776 3.241470 2.399625 3.204974 22 C 1.742446 5.007841 4.655983 2.913078 3.869323 23 C 1.714434 5.994432 7.045718 4.523151 5.440980 24 C 2.542732 6.111879 6.619992 4.952348 5.915953 25 C 3.989325 7.100874 7.655723 6.409036 7.374317 26 C 4.705666 8.064301 9.002713 7.374485 8.331317 27 C 6.080910 9.115206 10.036160 8.708930 9.670811 28 C 6.766729 9.315060 9.904790 9.180268 10.145348 29 C 6.299617 8.505591 8.704476 8.434031 9.385369 30 C 4.983009 7.370101 7.497501 7.048899 7.999374 31 C 8.197664 10.559835 11.156652 10.608429 11.573042 32 H 7.361583 6.749554 5.444149 4.592659 3.649552 33 H 7.420150 7.277159 2.763097 4.940188 4.602378 34 H 3.020348 2.591756 4.487398 2.427920 2.779483 35 H 6.252622 2.667394 4.491047 6.024616 6.344364 36 H 3.734306 5.612570 3.021940 3.326655 4.056543 37 H 2.446132 6.592908 8.083364 5.293961 6.157515 38 H 4.432941 8.168778 9.356871 7.229675 8.159552 39 H 6.777875 9.927507 11.056994 9.500632 10.452825 40 H 7.123311 8.913558 8.831055 9.050153 9.980677 41 H 4.919709 6.874033 6.560299 6.602130 7.520914 42 H 5.273508 6.506836 2.257991 3.352411 3.524459 43 H 4.701531 6.969032 3.831071 2.598249 2.702399 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179805 6.620280 6.150427 0.000000 10 N 15.675333 14.237293 13.681900 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408454 12 C 1.322811 2.200085 1.340435 7.192834 14.600918 13 C 3.609778 2.432695 1.452947 4.913502 12.373319 14 C 4.480040 2.870671 2.438155 3.779273 11.382432 15 C 4.920223 3.733251 3.284908 3.583779 10.937173 16 C 5.540613 4.214343 4.201193 3.987096 11.053293 17 C 6.129996 5.168324 5.137755 4.764555 11.237296 18 C 6.401328 5.841158 5.510319 5.019162 11.067951 19 C 5.660096 5.353020 4.748575 4.984178 11.299076 20 C 4.759462 4.262466 3.534944 4.476951 11.385010 21 C 5.776306 4.330830 3.759663 2.408744 9.954528 22 C 7.082738 5.393560 5.046730 1.301571 8.877423 23 C 9.192690 7.256212 7.183627 2.307076 7.767971 24 C 9.298511 7.566926 7.257405 1.377009 6.865711 25 C 10.624853 8.980255 8.586812 2.459437 5.389942 26 C 11.804069 10.040026 9.744988 3.737117 4.831753 27 C 13.037240 11.342103 10.982278 4.876707 3.509237 28 C 13.209756 11.690744 11.193884 5.074623 2.595205 29 C 12.175869 10.803564 10.209447 4.229433 3.510142 30 C 10.849868 9.430162 8.869379 2.845908 4.832852 31 C 14.567803 13.096790 12.564551 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560895 16.157605 33 H 2.150605 3.228112 2.128866 7.340371 14.523674 34 H 5.852038 4.199232 4.459654 4.091588 11.162796 35 H 7.436433 6.922605 6.593586 5.452670 10.782486 36 H 6.025203 4.877260 4.034289 2.572550 9.729386 37 H 10.053648 8.034611 8.076671 3.349953 7.730832 38 H 11.848693 9.954039 9.787918 4.091141 5.633081 39 H 13.947645 12.179430 11.880914 5.839061 3.491421 40 H 12.490701 11.277769 10.588503 4.862315 3.493120 41 H 10.072701 8.805407 8.150398 2.479535 5.649043 42 H 3.933689 3.307773 2.068831 4.963544 12.162951 43 H 4.155318 2.793144 2.085136 5.137893 12.490899 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614094 1.517783 0.000000 15 C 4.654842 4.120647 2.693072 1.573475 0.000000 16 C 5.038187 5.037501 3.893092 2.590239 1.478393 17 C 5.759793 5.733898 4.989423 3.827472 2.450420 18 C 6.331682 5.873866 5.309215 4.374398 2.812932 19 C 5.818006 4.965209 4.518235 3.898667 2.437179 20 C 4.878529 3.906500 3.186188 2.687679 1.468870 21 C 5.475388 4.790922 2.598834 1.468531 1.585098 22 C 6.609712 6.175666 3.886447 2.620482 2.680350 23 C 8.506559 8.407144 6.088696 4.793843 4.887822 24 C 8.795547 8.379682 6.047582 4.835642 4.717451 25 C 10.194085 9.650844 7.331273 6.190363 5.944769 26 C 11.282935 10.868222 8.495769 7.333907 7.184832 27 C 12.573554 12.061124 9.705414 8.585063 8.351772 28 C 12.879492 12.170514 9.899579 8.852741 8.472468 29 C 11.946563 11.104281 8.927282 7.939529 7.458263 30 C 10.582904 9.801039 7.599487 6.570237 6.128384 31 C 14.275230 13.507093 11.260952 10.247772 9.827300 32 H 1.080222 3.136796 4.463229 4.872362 5.422542 33 H 3.150749 1.079561 2.876236 4.063199 4.429559 34 H 5.114293 5.456743 4.160453 2.759039 2.218838 35 H 7.388900 6.923229 6.350474 5.378562 3.808658 36 H 5.948076 4.887861 2.756670 2.177051 2.211846 37 H 9.280638 9.331261 7.031292 5.734904 5.865355 38 H 11.217275 10.980716 8.581507 7.387983 7.381967 39 H 13.426793 12.996866 10.610768 9.476784 9.301058 40 H 12.369679 11.384704 9.321332 8.419797 7.838558 41 H 9.905299 8.995773 6.904425 5.948989 5.399705 42 H 4.146001 2.666482 1.086265 2.176917 2.909633 43 H 3.904395 3.175220 1.092908 2.120221 3.563525 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777398 2.384524 1.351616 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639433 3.736320 4.063101 3.647037 2.644790 22 C 3.099927 4.140110 4.651107 4.587255 3.859704 23 C 4.749007 5.598089 6.322278 6.625510 6.125572 24 C 4.816334 5.540962 5.958116 6.140074 5.726271 25 C 6.051665 6.590508 6.814210 7.020205 6.768556 26 C 7.167254 7.706635 8.040047 8.342145 8.096239 27 C 8.355335 8.782875 8.981226 9.285587 9.141808 28 C 8.586435 8.895685 8.866550 9.092072 9.055709 29 C 7.689900 7.958241 7.780311 7.903466 7.898072 30 C 6.382025 6.755418 6.677972 6.777887 6.667323 31 C 9.942696 10.175550 10.060873 10.290297 10.328284 32 H 5.565070 6.211100 6.909987 6.552777 5.720042 33 H 5.519577 6.128562 6.022546 4.935771 3.927348 34 H 1.082042 2.111934 3.397449 3.859317 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478510 4.389701 4.380078 3.703754 2.710573 37 H 5.578364 6.372503 7.184012 7.592891 7.136259 38 H 7.267366 7.897189 8.411165 8.766363 8.440126 39 H 9.239957 9.677497 9.946934 10.301758 10.149780 40 H 8.149494 8.314404 7.949814 7.997551 8.087885 41 H 5.790841 6.124741 5.892643 5.867768 5.777422 42 H 4.306617 5.248785 5.273361 4.272657 2.967532 43 H 4.679049 5.877253 6.294618 5.553840 4.221431 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508472 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450845 6.309428 5.209882 4.270528 2.794738 29 C 6.491335 5.521348 4.950596 3.765263 2.421938 30 C 5.131746 4.136491 3.768435 2.486132 1.399973 31 C 8.829007 7.727454 6.621137 5.705849 4.230073 32 H 6.300756 7.323042 9.049692 9.458541 10.885544 33 H 5.007854 6.460136 8.795768 8.607204 9.783374 34 H 2.958769 3.073030 4.309335 4.679919 6.007688 35 H 4.901588 5.297801 6.720989 6.270039 6.935863 36 H 1.085128 2.129156 4.479519 3.911480 4.949061 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288574 4.840789 2.737956 2.738086 2.162528 39 H 8.220290 6.865580 5.071767 4.653483 3.404588 40 H 6.952178 6.157072 5.889966 4.632744 3.404698 41 H 4.482509 3.743047 4.034688 2.678468 2.147337 42 H 2.758338 4.153778 6.486898 6.217216 7.368749 43 H 3.079318 4.114849 6.092301 6.150184 7.437993 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916815 13.233453 13.607438 12.724196 11.350950 33 H 11.054344 12.178794 12.173446 11.038304 9.790406 34 H 6.978898 8.239948 8.644948 7.892781 6.566248 35 H 8.115189 8.935421 8.728521 7.652019 6.682309 36 H 6.252248 7.321424 7.322277 6.251612 4.964220 37 H 2.923184 4.253366 5.283250 5.303825 4.304285 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610637 9.731573 9.776932 8.708669 7.441620 43 H 8.506153 9.732166 10.013843 9.130673 7.814685 31 32 33 34 35 31 C 0.000000 32 H 15.015941 0.000000 33 H 13.462133 4.166288 0.000000 34 H 10.032622 5.508584 6.080880 0.000000 35 H 9.832900 7.931996 7.018452 4.190829 0.000000 36 H 8.640097 6.871122 4.871166 3.968231 5.152891 37 H 6.623094 9.745350 9.773929 5.012572 7.523072 38 H 4.583197 11.782327 11.260486 6.919313 8.556533 39 H 2.675308 14.049692 13.151016 9.044138 9.888450 40 H 2.676166 13.188652 11.224787 8.475761 7.744329 41 H 4.596527 10.717813 8.918654 6.129802 5.927916 42 H 11.084924 5.195142 2.573225 4.783077 6.261050 43 H 11.377302 4.811202 3.529828 4.756752 7.320698 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590238 2.280105 0.000000 39 H 8.311047 4.707120 2.454275 0.000000 40 H 6.582372 6.321490 4.956177 4.302434 0.000000 41 H 4.185654 4.775811 4.295743 4.955199 2.475998 42 H 2.492352 7.493153 8.823833 10.686760 8.987106 43 H 3.221968 6.970015 8.510238 10.583710 9.587295 41 42 43 41 H 0.000000 42 H 6.647878 0.000000 43 H 7.215523 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252947 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3151130533 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2809820575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000009 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2663 2486. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3401 2646. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001639 -0.000000323 0.000000095 2 9 -0.000000235 -0.000002525 -0.000000219 3 9 -0.000001391 0.000001162 0.000000020 4 8 0.000001517 0.000000639 0.000000122 5 1 0.000001736 0.000000643 0.000000184 6 7 0.000000323 0.000001953 0.000000060 7 7 0.000001510 0.000001350 0.000000133 8 7 0.000000544 0.000001833 0.000000202 9 7 -0.000000031 -0.000000026 -0.000000026 10 7 -0.000001728 -0.000001504 -0.000000202 11 6 0.000001159 0.000001351 0.000000259 12 6 -0.000000061 0.000002137 0.000000244 13 6 0.000000402 0.000001916 0.000000134 14 6 0.000000501 0.000000830 0.000000077 15 6 -0.000000294 0.000000185 -0.000000038 16 6 0.000000150 -0.000000848 -0.000000025 17 6 -0.000000329 -0.000001628 -0.000000094 18 6 -0.000001577 -0.000001467 -0.000000190 19 6 -0.000001721 -0.000000379 -0.000000185 20 6 -0.000001179 0.000000122 -0.000000078 21 6 0.000000150 0.000000629 0.000000062 22 6 0.000000476 0.000000178 0.000000058 23 6 0.000001459 -0.000000698 0.000000031 24 6 0.000000485 -0.000000451 0.000000004 25 6 0.000000029 -0.000000677 -0.000000032 26 6 0.000000567 -0.000001014 -0.000000060 27 6 0.000000126 -0.000001167 -0.000000036 28 6 -0.000000871 -0.000001136 -0.000000170 29 6 -0.000001451 -0.000000782 -0.000000091 30 6 -0.000000968 -0.000000615 -0.000000098 31 6 -0.000001336 -0.000001353 -0.000000245 32 1 0.000001726 0.000001117 0.000000179 33 1 -0.000000683 0.000002580 0.000000144 34 1 0.000000893 -0.000001026 -0.000000013 35 1 -0.000001980 -0.000001975 -0.000000298 36 1 -0.000000507 0.000001116 0.000000046 37 1 0.000001968 -0.000001090 0.000000061 38 1 0.000001342 -0.000001126 0.000000021 39 1 0.000000542 -0.000001497 -0.000000070 40 1 -0.000002198 -0.000000692 -0.000000201 41 1 -0.000001382 -0.000000297 -0.000000129 42 1 -0.000000303 0.000002178 0.000000132 43 1 0.000000982 0.000002376 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002580 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000042 Search for a local minimum. Step number 88 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 88 DE= -4.55D-12 DEPred=-1.31D-11 R= 3.48D-01 Trust test= 3.48D-01 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00144 0.00220 0.00268 0.00946 0.01113 Eigenvalues --- 0.01243 0.01493 0.01514 0.01583 0.01806 Eigenvalues --- 0.01883 0.01924 0.01968 0.02056 0.02092 Eigenvalues --- 0.02099 0.02150 0.02158 0.02165 0.02197 Eigenvalues --- 0.02206 0.02213 0.02226 0.02255 0.02369 Eigenvalues --- 0.02467 0.02516 0.02544 0.02598 0.02721 Eigenvalues --- 0.02828 0.03334 0.04848 0.05257 0.05503 Eigenvalues --- 0.05727 0.05948 0.06556 0.07002 0.07333 Eigenvalues --- 0.07678 0.08301 0.09106 0.10115 0.12196 Eigenvalues --- 0.12967 0.14876 0.15818 0.15892 0.15961 Eigenvalues --- 0.16001 0.16002 0.16011 0.16037 0.16119 Eigenvalues --- 0.16805 0.17797 0.18650 0.20265 0.20849 Eigenvalues --- 0.22021 0.22474 0.22838 0.22967 0.23831 Eigenvalues --- 0.23926 0.24393 0.24509 0.24649 0.24967 Eigenvalues --- 0.25011 0.25282 0.25468 0.26006 0.27921 Eigenvalues --- 0.29092 0.29954 0.30400 0.30791 0.32282 Eigenvalues --- 0.33179 0.33367 0.34364 0.34746 0.34987 Eigenvalues --- 0.35111 0.35170 0.35250 0.35344 0.35418 Eigenvalues --- 0.35428 0.35451 0.35591 0.35668 0.35788 Eigenvalues --- 0.35994 0.36142 0.36654 0.40521 0.41225 Eigenvalues --- 0.42239 0.42544 0.43919 0.45829 0.46638 Eigenvalues --- 0.46650 0.47871 0.48322 0.48933 0.50596 Eigenvalues --- 0.50654 0.51134 0.52027 0.52528 0.53289 Eigenvalues --- 0.55099 0.56621 0.56899 0.58219 0.61277 Eigenvalues --- 0.64627 0.67575 1.28460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.38184464D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58296 0.41704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 -0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 -0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 -0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 -0.00000 0.00000 0.00000 2.06530 R21 2.97344 -0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73614 0.00000 -0.00000 0.00000 -0.00000 2.73614 R29 2.55418 0.00000 0.00000 -0.00000 0.00000 2.55418 R30 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 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-0.00179 -0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.046228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708084 5.250749 7.303196 2 9 0 -1.091597 8.017481 3.885192 3 9 0 3.926325 9.708374 4.030372 4 8 0 3.114433 5.636637 4.849336 5 1 0 3.289037 5.419104 3.912000 6 7 0 5.231365 7.470074 0.931293 7 7 0 4.367624 6.040633 2.442222 8 7 0 4.965564 7.083319 3.066991 9 7 0 2.060517 7.508355 8.471415 10 7 0 -0.517427 9.401928 15.385889 11 6 0 4.550997 6.321909 1.164601 12 6 0 5.469519 7.922536 2.151288 13 6 0 4.957402 7.164355 4.517653 14 6 0 3.556733 6.923831 5.050513 15 6 0 2.444217 8.031709 4.946882 16 6 0 1.085422 7.559545 4.605734 17 6 0 0.142486 8.435609 4.209686 18 6 0 0.383077 9.855023 4.363942 19 6 0 1.672042 10.260681 4.334288 20 6 0 2.684685 9.396683 4.460467 21 6 0 3.107289 7.546329 6.302343 22 6 0 2.326257 6.878729 7.363697 23 6 0 1.051701 5.472454 8.871409 24 6 0 1.337740 6.723954 9.342314 25 6 0 0.940412 7.282703 10.649322 26 6 0 0.404801 6.470871 11.657051 27 6 0 0.026000 7.010876 12.875451 28 6 0 0.185230 8.382419 13.105108 29 6 0 0.725814 9.203159 12.109315 30 6 0 1.099018 8.652057 10.893534 31 6 0 -0.203343 8.946365 14.366522 32 1 0 4.181058 5.675212 0.382420 33 1 0 5.988435 8.832200 2.413372 34 1 0 0.853045 6.506331 4.692653 35 1 0 -0.451562 10.488778 4.658521 36 1 0 3.749330 8.320828 6.709083 37 1 0 0.490859 4.681445 9.347168 38 1 0 0.289900 5.404115 11.500362 39 1 0 -0.386459 6.375171 13.650491 40 1 0 0.849745 10.264939 12.289449 41 1 0 1.518109 9.281379 10.117707 42 1 0 5.348600 8.135701 4.806484 43 1 0 5.602514 6.381446 4.924264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213038 0.000000 3 F 5.958389 5.297145 0.000000 4 O 2.854498 4.928355 4.231892 0.000000 5 H 3.745393 5.093352 4.337970 0.977960 0.000000 6 N 7.611837 7.000359 4.039481 4.816010 4.106547 7 N 5.596976 5.982741 4.021105 2.743701 1.926109 8 N 5.649330 6.183148 2.983125 2.948953 2.508863 9 N 2.566267 5.588244 5.295677 4.211119 5.163575 10 N 9.354951 11.597948 12.197894 11.763791 12.728008 11 C 6.849225 6.489641 4.480067 4.013799 3.155281 12 C 6.915851 6.787023 3.016889 4.248673 3.757895 13 C 4.688198 6.141516 2.787937 2.416706 2.489209 14 C 3.360251 4.915385 2.988473 1.375851 1.905800 15 C 3.718582 3.691798 2.418230 2.488991 2.934350 16 C 3.604795 2.338439 3.608218 2.806030 3.149393 17 C 4.707891 1.342792 3.996188 4.132295 4.369062 18 C 5.620872 2.404252 3.561935 5.048830 5.322239 19 C 5.823670 3.587664 2.340770 4.871093 5.121901 20 C 5.120902 4.061213 1.350482 3.804451 4.060443 21 C 2.868652 4.867777 3.241468 2.399625 3.204974 22 C 1.742446 5.007842 4.655982 2.913078 3.869324 23 C 1.714434 5.994435 7.045717 4.523151 5.440980 24 C 2.542732 6.111879 6.619990 4.952348 5.915954 25 C 3.989325 7.100874 7.655721 6.409036 7.374317 26 C 4.705666 8.064304 9.002710 7.374485 8.331317 27 C 6.080910 9.115208 10.036157 8.708930 9.670812 28 C 6.766729 9.315059 9.904787 9.180268 10.145349 29 C 6.299617 8.505587 8.704473 8.434031 9.385370 30 C 4.983009 7.370097 7.497497 7.048899 7.999374 31 C 8.197664 10.559834 11.156649 10.608429 11.573043 32 H 7.361583 6.749557 5.444156 4.592658 3.649551 33 H 7.420147 7.277148 2.763090 4.940185 4.602376 34 H 3.020349 2.591756 4.487399 2.427919 2.779486 35 H 6.252626 2.667394 4.491047 6.024616 6.344366 36 H 3.734306 5.612571 3.021937 3.326654 4.056543 37 H 2.446132 6.592911 8.083363 5.293961 6.157515 38 H 4.432941 8.168784 9.356869 7.229675 8.159552 39 H 6.777875 9.927511 11.056991 9.500632 10.452825 40 H 7.123311 8.913552 8.831052 9.050153 9.980678 41 H 4.919709 6.874027 6.560296 6.602130 7.520915 42 H 5.273507 6.506835 2.257990 3.352411 3.524458 43 H 4.701529 6.969031 3.831070 2.598249 2.702398 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179803 6.620281 6.150427 0.000000 10 N 15.675332 14.237294 13.681900 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408454 12 C 1.322811 2.200085 1.340435 7.192833 14.600917 13 C 3.609778 2.432695 1.452947 4.913503 12.373319 14 C 4.480039 2.870673 2.438155 3.779273 11.382432 15 C 4.920221 3.733256 3.284908 3.583778 10.937171 16 C 5.540610 4.214348 4.201193 3.987094 11.053291 17 C 6.129992 5.168329 5.137754 4.764554 11.237294 18 C 6.401324 5.841163 5.510318 5.019162 11.067951 19 C 5.660093 5.353026 4.748575 4.984178 11.299076 20 C 4.759461 4.262472 3.534945 4.476950 11.385008 21 C 5.776305 4.330831 3.759663 2.408744 9.954528 22 C 7.082737 5.393561 5.046730 1.301571 8.877423 23 C 9.192689 7.256213 7.183626 2.307075 7.767971 24 C 9.298509 7.566928 7.257405 1.377009 6.865711 25 C 10.624852 8.980257 8.586812 2.459437 5.389942 26 C 11.804067 10.040027 9.744987 3.737117 4.831753 27 C 13.037238 11.342104 10.982278 4.876707 3.509237 28 C 13.209755 11.690745 11.193885 5.074623 2.595205 29 C 12.175868 10.803566 10.209448 4.229434 3.510142 30 C 10.849867 9.430164 8.869379 2.845908 4.832852 31 C 14.567802 13.096791 12.564551 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560896 16.157607 33 H 2.150605 3.228112 2.128866 7.340368 14.523672 34 H 5.852035 4.199236 4.459653 4.091586 11.162794 35 H 7.436428 6.922610 6.593586 5.452671 10.782486 36 H 6.025202 4.877261 4.034289 2.572551 9.729387 37 H 10.053646 8.034611 8.076670 3.349953 7.730832 38 H 11.848691 9.954039 9.787917 4.091140 5.633081 39 H 13.947644 12.179431 11.880914 5.839061 3.491421 40 H 12.490700 11.277771 10.588504 4.862315 3.493120 41 H 10.072700 8.805410 8.150399 2.479536 5.649043 42 H 3.933689 3.307773 2.068831 4.963545 12.162952 43 H 4.155319 2.793141 2.085136 5.137894 12.490900 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614092 1.517783 0.000000 15 C 4.654845 4.120644 2.693072 1.573476 0.000000 16 C 5.038189 5.037496 3.893091 2.590239 1.478393 17 C 5.759794 5.733892 4.989423 3.827472 2.450420 18 C 6.331684 5.873859 5.309215 4.374398 2.812932 19 C 5.818009 4.965203 4.518235 3.898668 2.437179 20 C 4.878533 3.906496 3.186189 2.687680 1.468870 21 C 5.475389 4.790920 2.598834 1.468531 1.585098 22 C 6.609713 6.175664 3.886447 2.620482 2.680350 23 C 8.506558 8.407142 6.088696 4.793843 4.887822 24 C 8.795547 8.379680 6.047582 4.835642 4.717451 25 C 10.194085 9.650843 7.331274 6.190363 5.944768 26 C 11.282935 10.868220 8.495769 7.333907 7.184832 27 C 12.573554 12.061122 9.705414 8.585063 8.351771 28 C 12.879492 12.170512 9.899580 8.852741 8.472466 29 C 11.946564 11.104280 8.927283 7.939530 7.458261 30 C 10.582905 9.801037 7.599489 6.570238 6.128382 31 C 14.275231 13.507091 11.260953 10.247772 9.827298 32 H 1.080222 3.136796 4.463229 4.872363 5.422546 33 H 3.150749 1.079561 2.876237 4.063196 4.429553 34 H 5.114295 5.456739 4.160452 2.759039 2.218838 35 H 7.388902 6.923223 6.350474 5.378563 3.808658 36 H 5.948077 4.887860 2.756670 2.177051 2.211846 37 H 9.280638 9.331259 7.031291 5.734904 5.865356 38 H 11.217274 10.980714 8.581506 7.387983 7.381967 39 H 13.426792 12.996864 10.610768 9.476783 9.301058 40 H 12.369680 11.384703 9.321335 8.419798 7.838556 41 H 9.905300 8.995772 6.904428 5.948990 5.399702 42 H 4.146001 2.666482 1.086265 2.176917 2.909633 43 H 3.904394 3.175222 1.092908 2.120221 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777398 2.384524 1.351616 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639433 3.736321 4.063102 3.647038 2.644791 22 C 3.099926 4.140111 4.651108 4.587256 3.859704 23 C 4.749008 5.598091 6.322281 6.625512 6.125572 24 C 4.816333 5.540963 5.958117 6.140074 5.726271 25 C 6.051663 6.590508 6.814210 7.020206 6.768555 26 C 7.167254 7.706637 8.040050 8.342147 8.096238 27 C 8.355335 8.782876 8.981228 9.285588 9.141807 28 C 8.586433 8.895685 8.866550 9.092071 9.055708 29 C 7.689897 7.958238 7.780309 7.903464 7.898070 30 C 6.382021 6.755415 6.677969 6.777885 6.667321 31 C 9.942694 10.175549 10.060873 10.290297 10.328283 32 H 5.565074 6.211104 6.909992 6.552782 5.720047 33 H 5.519569 6.128552 6.022535 4.935761 3.927340 34 H 1.082042 2.111934 3.397449 3.859317 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478510 4.389702 4.380080 3.703756 2.710573 37 H 5.578365 6.372506 7.184015 7.592893 7.136259 38 H 7.267368 7.897192 8.411169 8.766365 8.440126 39 H 9.239958 9.677500 9.946937 10.301760 10.149780 40 H 8.149490 8.314400 7.949810 7.997548 8.087883 41 H 5.790836 6.124735 5.892638 5.867764 5.777418 42 H 4.306616 5.248784 5.273360 4.272656 2.967532 43 H 4.679049 5.877253 6.294618 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508472 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450845 6.309428 5.209882 4.270528 2.794738 29 C 6.491335 5.521348 4.950596 3.765263 2.421938 30 C 5.131746 4.136491 3.768435 2.486132 1.399973 31 C 8.829007 7.727454 6.621137 5.705849 4.230073 32 H 6.300758 7.323043 9.049692 9.458542 10.885545 33 H 5.007851 6.460133 8.795765 8.607201 9.783371 34 H 2.958769 3.073029 4.309335 4.679918 6.007686 35 H 4.901590 5.297803 6.720992 6.270041 6.935864 36 H 1.085128 2.129156 4.479519 3.911480 4.949061 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288574 4.840789 2.737956 2.738086 2.162528 39 H 8.220290 6.865580 5.071767 4.653483 3.404588 40 H 6.952179 6.157073 5.889966 4.632744 3.404698 41 H 4.482510 3.743047 4.034687 2.678467 2.147337 42 H 2.758338 4.153778 6.486898 6.217216 7.368750 43 H 3.079318 4.114849 6.092300 6.150185 7.437994 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916815 13.233454 13.607439 12.724197 11.350951 33 H 11.054341 12.178791 12.173443 11.038302 9.790403 34 H 6.978898 8.239948 8.644945 7.892778 6.566244 35 H 8.115193 8.935424 8.728522 7.652017 6.682307 36 H 6.252248 7.321424 7.322277 6.251613 4.964222 37 H 2.923185 4.253366 5.283250 5.303825 4.304284 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610637 9.731573 9.776933 8.708671 7.441622 43 H 8.506153 9.732166 10.013844 9.130675 7.814687 31 32 33 34 35 31 C 0.000000 32 H 15.015942 0.000000 33 H 13.462130 4.166288 0.000000 34 H 10.032619 5.508587 6.080874 0.000000 35 H 9.832901 7.932000 7.018441 4.190829 0.000000 36 H 8.640098 6.871123 4.871163 3.968230 5.152893 37 H 6.623094 9.745349 9.773927 5.012573 7.523077 38 H 4.583197 11.782327 11.260482 6.919314 8.556539 39 H 2.675308 14.049693 13.151013 9.044138 9.888455 40 H 2.676166 13.188653 11.224784 8.475757 7.744325 41 H 4.596527 10.717814 8.918652 6.129797 5.927911 42 H 11.084925 5.195143 2.573225 4.783077 6.261050 43 H 11.377303 4.811200 3.529831 4.756752 7.320699 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590237 2.280106 0.000000 39 H 8.311046 4.707121 2.454275 0.000000 40 H 6.582374 6.321489 4.956177 4.302434 0.000000 41 H 4.185657 4.775810 4.295743 4.955199 2.475998 42 H 2.492352 7.493153 8.823832 10.686760 8.987108 43 H 3.221967 6.970014 8.510236 10.583709 9.587298 41 42 43 41 H 0.000000 42 H 6.647881 0.000000 43 H 7.215527 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252947 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3150841283 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2809531337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000004 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1912 1854. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 928. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2498 1751. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001634 -0.000000309 0.000000087 2 9 -0.000000245 -0.000002516 -0.000000214 3 9 -0.000001482 0.000001120 0.000000005 4 8 0.000001520 0.000000621 0.000000131 5 1 0.000001724 0.000000641 0.000000169 6 7 0.000000412 0.000001909 0.000000015 7 7 0.000001383 0.000001497 0.000000188 8 7 0.000000512 0.000001750 0.000000169 9 7 -0.000000011 -0.000000021 -0.000000003 10 7 -0.000001724 -0.000001507 -0.000000212 11 6 0.000001155 0.000001363 0.000000267 12 6 -0.000000007 0.000002111 0.000000292 13 6 0.000000429 0.000001918 0.000000104 14 6 0.000000525 0.000000881 0.000000091 15 6 -0.000000293 0.000000153 -0.000000065 16 6 0.000000151 -0.000000850 -0.000000035 17 6 -0.000000316 -0.000001663 -0.000000078 18 6 -0.000001630 -0.000001456 -0.000000222 19 6 -0.000001752 -0.000000340 -0.000000186 20 6 -0.000000996 0.000000106 -0.000000033 21 6 0.000000099 0.000000654 0.000000063 22 6 0.000000490 0.000000167 0.000000055 23 6 0.000001430 -0.000000696 0.000000040 24 6 0.000000505 -0.000000465 0.000000012 25 6 0.000000035 -0.000000690 -0.000000042 26 6 0.000000544 -0.000001012 -0.000000057 27 6 0.000000095 -0.000001218 -0.000000077 28 6 -0.000000871 -0.000001116 -0.000000155 29 6 -0.000001398 -0.000000784 -0.000000120 30 6 -0.000000944 -0.000000594 -0.000000090 31 6 -0.000001349 -0.000001338 -0.000000210 32 1 0.000001707 0.000001131 0.000000177 33 1 -0.000000651 0.000002562 0.000000128 34 1 0.000000895 -0.000001019 -0.000000014 35 1 -0.000001979 -0.000001979 -0.000000281 36 1 -0.000000520 0.000001120 0.000000047 37 1 0.000001963 -0.000001086 0.000000058 38 1 0.000001311 -0.000001118 0.000000008 39 1 0.000000513 -0.000001494 -0.000000076 40 1 -0.000002171 -0.000000689 -0.000000189 41 1 -0.000001359 -0.000000305 -0.000000112 42 1 -0.000000301 0.000002174 0.000000133 43 1 0.000000967 0.000002388 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002562 RMS 0.000001001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000043 Search for a local minimum. Step number 89 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 89 DE= -4.09D-12 DEPred=-4.05D-12 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00128 0.00200 0.00255 0.00928 0.01117 Eigenvalues --- 0.01232 0.01497 0.01530 0.01583 0.01806 Eigenvalues --- 0.01882 0.01925 0.01974 0.02065 0.02097 Eigenvalues --- 0.02099 0.02150 0.02158 0.02165 0.02196 Eigenvalues --- 0.02205 0.02213 0.02226 0.02257 0.02377 Eigenvalues --- 0.02466 0.02522 0.02547 0.02604 0.02719 Eigenvalues --- 0.02848 0.03341 0.04955 0.05262 0.05531 Eigenvalues --- 0.05733 0.05973 0.06559 0.06975 0.07336 Eigenvalues --- 0.07633 0.08297 0.09167 0.10076 0.12172 Eigenvalues --- 0.13103 0.15169 0.15833 0.15898 0.15975 Eigenvalues --- 0.16002 0.16006 0.16014 0.16041 0.16126 Eigenvalues --- 0.16758 0.17811 0.18721 0.20318 0.20855 Eigenvalues --- 0.22028 0.22555 0.22883 0.22964 0.23850 Eigenvalues --- 0.23948 0.24428 0.24542 0.24717 0.24959 Eigenvalues --- 0.25014 0.25286 0.25591 0.26006 0.27982 Eigenvalues --- 0.29120 0.30233 0.30573 0.30890 0.32356 Eigenvalues --- 0.33201 0.33437 0.34410 0.34756 0.34990 Eigenvalues --- 0.35122 0.35170 0.35250 0.35345 0.35418 Eigenvalues --- 0.35430 0.35456 0.35609 0.35674 0.35790 Eigenvalues --- 0.35995 0.36152 0.36652 0.40597 0.41090 Eigenvalues --- 0.42247 0.42546 0.44412 0.45828 0.46646 Eigenvalues --- 0.46758 0.47908 0.48526 0.49053 0.50620 Eigenvalues --- 0.50924 0.51371 0.52110 0.52543 0.53317 Eigenvalues --- 0.55334 0.56688 0.56898 0.58222 0.61323 Eigenvalues --- 0.64631 0.67827 1.28522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.25490179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34214 0.65786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 -0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 -0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 -0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 -0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 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-0.00000 -0.00000 0.02158 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 -0.00000 0.00000 0.00000 3.13434 D94 -0.00618 -0.00000 -0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 -0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.348674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708046 5.250766 7.303184 2 9 0 -1.091591 8.017450 3.885131 3 9 0 3.926318 9.708384 4.030388 4 8 0 3.114438 5.636642 4.849344 5 1 0 3.289056 5.419102 3.912012 6 7 0 5.231363 7.470077 0.931305 7 7 0 4.367655 6.040623 2.442240 8 7 0 4.965571 7.083325 3.067005 9 7 0 2.060509 7.508360 8.471418 10 7 0 -0.517373 9.401912 15.385920 11 6 0 4.551022 6.321898 1.164618 12 6 0 5.469506 7.922550 2.151299 13 6 0 4.957400 7.164369 4.517667 14 6 0 3.556729 6.923838 5.050518 15 6 0 2.444206 8.031710 4.946872 16 6 0 1.085420 7.559535 4.605709 17 6 0 0.142484 8.435590 4.209640 18 6 0 0.383063 9.855006 4.363890 19 6 0 1.672025 10.260676 4.334257 20 6 0 2.684672 9.396684 4.460457 21 6 0 3.107271 7.546339 6.302342 22 6 0 2.326238 6.878739 7.363694 23 6 0 1.051669 5.472468 8.871400 24 6 0 1.337726 6.723961 9.342313 25 6 0 0.940411 7.282705 10.649328 26 6 0 0.404776 6.470875 11.657046 27 6 0 0.025989 7.010876 12.875452 28 6 0 0.185257 8.382411 13.105127 29 6 0 0.725863 9.203149 12.109344 30 6 0 1.099053 8.652052 10.893556 31 6 0 -0.203302 8.946352 14.366547 32 1 0 4.181098 5.675189 0.382440 33 1 0 5.988402 8.832227 2.413379 34 1 0 0.853048 6.506320 4.692632 35 1 0 -0.451587 10.488757 4.658449 36 1 0 3.749303 8.320845 6.709082 37 1 0 0.490820 4.681462 9.347155 38 1 0 0.289845 5.404125 11.500344 39 1 0 -0.386489 6.375172 13.650484 40 1 0 0.849823 10.264923 12.289491 41 1 0 1.518162 9.281372 10.117737 42 1 0 5.348592 8.135718 4.806496 43 1 0 5.602514 6.381465 4.924284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213022 0.000000 3 F 5.958379 5.297148 0.000000 4 O 2.854500 4.928351 4.231893 0.000000 5 H 3.745394 5.093350 4.337979 0.977960 0.000000 6 N 7.611829 7.000318 4.039489 4.816003 4.106540 7 N 5.596979 5.982738 4.021128 2.743703 1.926109 8 N 5.649332 6.183134 2.983134 2.948952 2.508860 9 N 2.566267 5.588286 5.295668 4.211118 5.163575 10 N 9.354952 11.598043 12.197886 11.763789 12.728010 11 C 6.849220 6.489620 4.480087 4.013795 3.155277 12 C 6.915846 6.786986 3.016887 4.248667 3.757889 13 C 4.688207 6.141510 2.787936 2.416706 2.489206 14 C 3.360253 4.915384 2.988471 1.375851 1.905801 15 C 3.718573 3.691797 2.418229 2.488991 2.934353 16 C 3.604781 2.338439 3.608220 2.806028 3.149394 17 C 4.707876 1.342792 3.996190 4.132292 4.369061 18 C 5.620859 2.404251 3.561935 5.048829 5.322240 19 C 5.823660 3.587666 2.340769 4.871094 5.121906 20 C 5.120891 4.061213 1.350482 3.804451 4.060448 21 C 2.868653 4.867782 3.241458 2.399624 3.204974 22 C 1.742446 5.007856 4.655972 2.913077 3.869324 23 C 1.714434 5.994446 7.045707 4.523152 5.440981 24 C 2.542733 6.111918 6.619980 4.952347 5.915955 25 C 3.989325 7.100932 7.655712 6.409035 7.374318 26 C 4.705666 8.064346 9.002701 7.374484 8.331317 27 C 6.080910 9.115265 10.036148 8.708929 9.670812 28 C 6.766730 9.315142 9.904778 9.180267 10.145350 29 C 6.299618 8.505687 8.704465 8.434030 9.385373 30 C 4.983010 7.370188 7.497489 7.048899 7.999377 31 C 8.197664 10.559924 11.156641 10.608427 11.573045 32 H 7.361577 6.749540 5.444181 4.592655 3.649548 33 H 7.420142 7.277103 2.763071 4.940178 4.602369 34 H 3.020334 2.591756 4.487401 2.427917 2.779486 35 H 6.252614 2.667393 4.491046 6.024616 6.344367 36 H 3.734310 5.612575 3.021920 3.326653 4.056543 37 H 2.446132 6.592917 8.083353 5.293962 6.157516 38 H 4.432941 8.168801 9.356860 7.229674 8.159551 39 H 6.777875 9.927556 11.056982 9.500631 10.452825 40 H 7.123312 8.913669 8.831044 9.050152 9.980681 41 H 4.919710 6.874132 6.560288 6.602130 7.520919 42 H 5.273516 6.506832 2.257982 3.352411 3.524456 43 H 4.701545 6.969027 3.831067 2.598249 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179797 6.620284 6.150425 0.000000 10 N 15.675326 14.237297 13.681893 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408456 12 C 1.322811 2.200085 1.340435 7.192824 14.600905 13 C 3.609779 2.432694 1.452947 4.913498 12.373305 14 C 4.480032 2.870677 2.438154 3.779272 11.382429 15 C 4.920208 3.733265 3.284907 3.583789 10.937190 16 C 5.540586 4.214352 4.201186 3.987119 11.053336 17 C 6.129958 5.168330 5.137743 4.764590 11.237367 18 C 6.401292 5.841167 5.510310 5.019199 11.068027 19 C 5.660071 5.353036 4.748572 4.984202 11.299124 20 C 4.759450 4.262486 3.534946 4.476958 11.385028 21 C 5.776298 4.330836 3.759663 2.408743 9.954526 22 C 7.082730 5.393564 5.046729 1.301571 8.877423 23 C 9.192681 7.256216 7.183627 2.307075 7.767972 24 C 9.298503 7.566931 7.257403 1.377009 6.865711 25 C 10.624845 8.980260 8.586809 2.459437 5.389942 26 C 11.804061 10.040029 9.744986 3.737118 4.831753 27 C 13.037232 11.342106 10.982275 4.876708 3.509237 28 C 13.209749 11.690748 11.193879 5.074623 2.595205 29 C 12.175862 10.803570 10.209441 4.229432 3.510141 30 C 10.849861 9.430168 8.869373 2.845906 4.832852 31 C 14.567796 13.096794 12.564544 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560898 16.157615 33 H 2.150605 3.228112 2.128866 7.340355 14.523652 34 H 5.852012 4.199238 4.459646 4.091610 11.162837 35 H 7.436393 6.922614 6.593578 5.452718 10.782588 36 H 6.025198 4.877265 4.034290 2.572544 9.729375 37 H 10.053638 8.034614 8.076671 3.349953 7.730834 38 H 11.848685 9.954040 9.787918 4.091143 5.633081 39 H 13.947638 12.179432 11.880912 5.839062 3.491421 40 H 12.490694 11.277775 10.588494 4.862313 3.493120 41 H 10.072695 8.805415 8.150391 2.479532 5.649042 42 H 3.933690 3.307774 2.068832 4.963539 12.162936 43 H 4.155323 2.793133 2.085135 5.137884 12.490874 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056004 3.614085 1.517783 0.000000 15 C 4.654844 4.120629 2.693073 1.573477 0.000000 16 C 5.038179 5.037472 3.893089 2.590239 1.478392 17 C 5.759779 5.733859 4.989419 3.827471 2.450419 18 C 6.331672 5.873827 5.309213 4.374399 2.812933 19 C 5.818007 4.965179 4.518235 3.898670 2.437181 20 C 4.878537 3.906480 3.186189 2.687680 1.468869 21 C 5.475388 4.790913 2.598835 1.468531 1.585099 22 C 6.609711 6.175657 3.886447 2.620482 2.680352 23 C 8.506555 8.407136 6.088699 4.793844 4.887821 24 C 8.795545 8.379672 6.047579 4.835642 4.717458 25 C 10.194085 9.650834 7.331267 6.190361 5.944780 26 C 11.282933 10.868214 8.495767 7.333907 7.184839 27 C 12.573553 12.061115 9.705409 8.585062 8.351782 28 C 12.879494 12.170502 9.899569 8.852739 8.472483 29 C 11.946567 11.104267 8.927267 7.939527 7.458282 30 C 10.582908 9.801025 7.599475 6.570235 6.128402 31 C 14.275233 13.507080 11.260939 10.247770 9.827316 32 H 1.080222 3.136796 4.463228 4.872363 5.422548 33 H 3.150749 1.079561 2.876238 4.063186 4.429530 34 H 5.114283 5.456717 4.160450 2.759039 2.218837 35 H 7.388888 6.923190 6.350474 5.378566 3.808660 36 H 5.948077 4.887855 2.756672 2.177050 2.211845 37 H 9.280634 9.331254 7.031295 5.734905 5.865353 38 H 11.217271 10.980710 8.581510 7.387985 7.381969 39 H 13.426790 12.996858 10.610765 9.476783 9.301065 40 H 12.369685 11.384688 9.321314 8.419793 7.838581 41 H 9.905305 8.995758 6.904409 5.948986 5.399728 42 H 4.146002 2.666483 1.086265 2.176917 2.909635 43 H 3.904391 3.175229 1.092908 2.120221 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639435 3.736325 4.063108 3.647042 2.644789 22 C 3.099935 4.140123 4.651121 4.587263 3.859703 23 C 4.749011 5.598099 6.322288 6.625515 6.125568 24 C 4.816354 5.540993 5.958148 6.140093 5.726275 25 C 6.051693 6.590554 6.814257 7.020234 6.768565 26 C 7.167273 7.706669 8.040083 8.342167 8.096244 27 C 8.355362 8.782919 8.981273 9.285615 9.141817 28 C 8.586473 8.895748 8.866617 9.092113 9.055724 29 C 7.689947 7.958316 7.780391 7.903516 7.898092 30 C 6.382069 6.755487 6.678045 6.777933 6.667340 31 C 9.942737 10.175618 10.060946 10.290342 10.328301 32 H 5.565069 6.211093 6.909985 6.552785 5.720057 33 H 5.519537 6.128510 6.022491 4.935722 3.927312 34 H 1.082042 2.111934 3.397449 3.859319 3.429716 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389706 4.380085 3.703758 2.710569 37 H 5.578365 6.372509 7.184017 7.592893 7.136254 38 H 7.267374 7.897206 8.411184 8.766374 8.440126 39 H 9.239978 9.677534 9.946974 10.301782 10.149786 40 H 8.149548 8.314492 7.949909 7.997611 8.087909 41 H 5.790893 6.124822 5.892730 5.867824 5.777444 42 H 4.306615 5.248782 5.273360 4.272657 2.967532 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721360 3.029044 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491333 5.521347 4.950597 3.765263 2.421938 30 C 5.131743 4.136490 3.768436 2.486132 1.399973 31 C 8.829005 7.727454 6.621138 5.705849 4.230073 32 H 6.300758 7.323042 9.049689 9.458542 10.885548 33 H 5.007840 6.460123 8.795757 8.607189 9.783358 34 H 2.958771 3.073037 4.309340 4.679938 6.007715 35 H 4.901600 5.297820 6.721004 6.270081 6.935926 36 H 1.085128 2.129155 4.479519 3.911476 4.949055 37 H 4.931959 3.482944 1.080086 2.211126 2.943510 38 H 6.288577 4.840791 2.737954 2.738087 2.162528 39 H 8.220291 6.865581 5.071767 4.653483 3.404588 40 H 6.952174 6.157071 5.889967 4.632744 3.404698 41 H 4.482505 3.743045 4.034689 2.678468 2.147337 42 H 2.758340 4.153779 6.486901 6.217213 7.368743 43 H 3.079320 4.114850 6.092306 6.150179 7.437981 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916815 13.233456 13.607445 12.724207 11.350960 33 H 11.054331 12.178779 12.173426 11.038281 9.790383 34 H 6.978916 8.239973 8.644984 7.892825 6.566289 35 H 8.115239 8.935485 8.728610 7.652125 6.682405 36 H 6.252247 7.321421 7.322268 6.251598 4.964206 37 H 2.923184 4.253366 5.283252 5.303828 4.304287 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610636 9.731569 9.776920 8.708652 7.441605 43 H 8.506148 9.732156 10.013823 9.130647 7.814662 31 32 33 34 35 31 C 0.000000 32 H 15.015949 0.000000 33 H 13.462112 4.166288 0.000000 34 H 10.032660 5.508579 6.080847 0.000000 35 H 9.832997 7.931990 7.018397 4.190829 0.000000 36 H 8.640087 6.871124 4.871154 3.968232 5.152904 37 H 6.623096 9.745345 9.773920 5.012574 7.523083 38 H 4.583196 11.782322 11.260479 6.919320 8.556562 39 H 2.675308 14.049692 13.151004 9.044157 9.888505 40 H 2.676166 13.188667 11.224759 8.475812 7.744455 41 H 4.596527 10.717827 8.918628 6.129850 5.928029 42 H 11.084910 5.195143 2.573226 4.783076 6.261053 43 H 11.377279 4.811195 3.529843 4.756751 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590242 2.280100 0.000000 39 H 8.311046 4.707119 2.454275 0.000000 40 H 6.582354 6.321493 4.956177 4.302434 0.000000 41 H 4.185634 4.775814 4.295743 4.955199 2.475998 42 H 2.492355 7.493158 8.823839 10.686759 8.987083 43 H 3.221970 6.970022 8.510242 10.583703 9.587262 41 42 43 41 H 0.000000 42 H 6.647857 0.000000 43 H 7.215494 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252937 0.0642913 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3144724498 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2803414717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000011 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1707 219. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001683 -0.000000301 0.000000117 2 9 -0.000000129 -0.000002493 -0.000000181 3 9 -0.000001347 0.000001182 -0.000000046 4 8 0.000001571 0.000000641 0.000000130 5 1 0.000001723 0.000000636 0.000000157 6 7 0.000000373 0.000001952 0.000000256 7 7 0.000001302 0.000001339 0.000000150 8 7 0.000000514 0.000001901 0.000000102 9 7 -0.000000061 -0.000000011 -0.000000106 10 7 -0.000001731 -0.000001530 -0.000000256 11 6 0.000001226 0.000001347 0.000000168 12 6 0.000000078 0.000002163 0.000000151 13 6 0.000000448 0.000001907 0.000000248 14 6 0.000000316 0.000000711 0.000000119 15 6 -0.000000012 0.000000252 0.000000105 16 6 0.000000095 -0.000000905 -0.000000067 17 6 -0.000000524 -0.000001607 -0.000000185 18 6 -0.000001355 -0.000001298 -0.000000195 19 6 -0.000001870 -0.000000679 -0.000000130 20 6 -0.000001359 0.000000354 -0.000000140 21 6 0.000000202 0.000000667 0.000000021 22 6 0.000000451 0.000000193 0.000000048 23 6 0.000001493 -0.000000707 0.000000073 24 6 0.000000433 -0.000000503 0.000000019 25 6 0.000000055 -0.000000685 -0.000000039 26 6 0.000000565 -0.000001007 -0.000000046 27 6 0.000000142 -0.000001238 -0.000000084 28 6 -0.000000890 -0.000001147 -0.000000151 29 6 -0.000001431 -0.000000776 -0.000000170 30 6 -0.000000956 -0.000000594 -0.000000107 31 6 -0.000001357 -0.000001277 -0.000000111 32 1 0.000001695 0.000001120 0.000000182 33 1 -0.000000701 0.000002515 0.000000121 34 1 0.000000876 -0.000001102 -0.000000003 35 1 -0.000001977 -0.000002005 -0.000000267 36 1 -0.000000503 0.000001114 0.000000074 37 1 0.000001964 -0.000001091 0.000000073 38 1 0.000001347 -0.000001136 0.000000016 39 1 0.000000541 -0.000001502 -0.000000058 40 1 -0.000002212 -0.000000665 -0.000000200 41 1 -0.000001393 -0.000000298 -0.000000130 42 1 -0.000000285 0.000002196 0.000000124 43 1 0.000000999 0.000002368 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002515 RMS 0.000001006 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 0.000000033 Search for a local minimum. Step number 90 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 90 DE= 2.32D-11 DEPred=-1.35D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00155 0.00239 0.00259 0.00935 0.01110 Eigenvalues --- 0.01230 0.01501 0.01507 0.01581 0.01806 Eigenvalues --- 0.01883 0.01924 0.01962 0.02058 0.02092 Eigenvalues --- 0.02099 0.02149 0.02156 0.02165 0.02198 Eigenvalues --- 0.02205 0.02213 0.02226 0.02254 0.02368 Eigenvalues --- 0.02468 0.02524 0.02548 0.02602 0.02724 Eigenvalues --- 0.02827 0.03337 0.04852 0.05249 0.05527 Eigenvalues --- 0.05714 0.05939 0.06556 0.06909 0.07327 Eigenvalues --- 0.07646 0.08300 0.09115 0.10115 0.12188 Eigenvalues --- 0.13011 0.14962 0.15816 0.15890 0.15958 Eigenvalues --- 0.16000 0.16003 0.16011 0.16041 0.16122 Eigenvalues --- 0.16779 0.17785 0.18674 0.20351 0.20848 Eigenvalues --- 0.22025 0.22479 0.22847 0.22969 0.23849 Eigenvalues --- 0.23926 0.24402 0.24519 0.24643 0.24961 Eigenvalues --- 0.25013 0.25330 0.25513 0.26009 0.27993 Eigenvalues --- 0.29155 0.29909 0.30444 0.30837 0.32309 Eigenvalues --- 0.33238 0.33561 0.34351 0.34739 0.34991 Eigenvalues --- 0.35105 0.35167 0.35250 0.35344 0.35418 Eigenvalues --- 0.35433 0.35454 0.35611 0.35676 0.35787 Eigenvalues --- 0.35995 0.36163 0.36683 0.40526 0.41151 Eigenvalues --- 0.42249 0.42546 0.44266 0.45828 0.46631 Eigenvalues --- 0.46668 0.47907 0.48509 0.48945 0.50577 Eigenvalues --- 0.50660 0.51134 0.52077 0.52611 0.53304 Eigenvalues --- 0.55292 0.56660 0.56896 0.58203 0.61349 Eigenvalues --- 0.64638 0.68226 1.28473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.45109205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54610079D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79410 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 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2.11126 A26 2.02659 -0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 0.00000 0.00000 -0.00000 -0.00000 2.07602 A30 2.09352 0.00000 0.00000 0.00000 0.00000 2.09353 A31 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 0.00000 0.00000 -0.00000 -0.00000 2.08256 A33 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A34 2.10833 0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03795 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 -0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 -0.00000 0.00000 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0.00000 0.00000 2.44632 D42 -0.10411 0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07995 0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 0.00000 0.00000 -0.00000 -0.00000 -2.39599 D46 0.19881 0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 -0.00000 -0.00000 -2.88748 D48 0.27080 -0.00000 0.00000 -0.00000 -0.00000 0.27080 D49 -0.26608 0.00000 0.00000 -0.00000 -0.00000 -0.26608 D50 2.89220 0.00000 0.00000 -0.00000 -0.00000 2.89220 D51 2.29320 0.00000 0.00000 -0.00000 -0.00000 2.29320 D52 -0.83170 0.00000 0.00000 0.00000 0.00000 -0.83170 D53 0.04287 -0.00000 0.00000 0.00000 0.00000 0.04287 D54 3.07869 -0.00000 0.00000 0.00000 0.00000 3.07869 D55 -2.52965 0.00000 0.00000 0.00000 0.00000 -2.52965 D56 0.50617 0.00000 0.00000 0.00000 0.00000 0.50617 D57 1.20081 0.00000 0.00000 0.00000 0.00000 1.20082 D58 -2.04655 0.00000 0.00000 0.00000 0.00000 -2.04655 D59 -0.22920 0.00000 0.00000 0.00000 0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69896 D73 2.78065 -0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 -0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06327 0.00000 0.00000 0.00003 0.00003 -0.06325 D76 3.06192 0.00000 0.00000 0.00002 0.00002 3.06194 D77 1.27093 0.00000 0.00000 0.00002 0.00002 1.27095 D78 -1.88706 0.00000 0.00000 0.00002 0.00002 -1.88704 D79 -2.67956 0.00000 0.00000 0.00002 0.00002 -2.67954 D80 0.44563 0.00000 0.00000 0.00002 0.00002 0.44566 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95347 0.00000 0.00000 0.00002 0.00002 -2.95345 D86 0.18853 0.00000 0.00000 0.00002 0.00002 0.18855 D87 0.19846 0.00000 0.00000 0.00002 0.00002 0.19848 D88 -2.94272 0.00000 0.00000 0.00002 0.00002 -2.94271 D89 -3.13236 -0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D94 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.490817D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708076 5.250752 7.303194 2 9 0 -1.091592 8.017481 3.885171 3 9 0 3.926330 9.708380 4.030387 4 8 0 3.114431 5.636640 4.849336 5 1 0 3.289044 5.419102 3.912003 6 7 0 5.231352 7.470074 0.931295 7 7 0 4.367640 6.040621 2.442228 8 7 0 4.965565 7.083317 3.066994 9 7 0 2.060513 7.508356 8.471415 10 7 0 -0.517412 9.401922 15.385898 11 6 0 4.551005 6.321898 1.164607 12 6 0 5.469502 7.922542 2.151289 13 6 0 4.957401 7.164356 4.517656 14 6 0 3.556732 6.923832 5.050515 15 6 0 2.444216 8.031713 4.946882 16 6 0 1.085423 7.559548 4.605728 17 6 0 0.142490 8.435610 4.209671 18 6 0 0.383079 9.855024 4.363925 19 6 0 1.672043 10.260685 4.334281 20 6 0 2.684686 9.396687 4.460468 21 6 0 3.107286 7.546330 6.302344 22 6 0 2.326252 6.878731 7.363697 23 6 0 1.051693 5.472457 8.871407 24 6 0 1.337736 6.723956 9.342314 25 6 0 0.940410 7.282703 10.649323 26 6 0 0.404800 6.470870 11.657052 27 6 0 0.026003 7.010874 12.875453 28 6 0 0.185236 8.382416 13.105113 29 6 0 0.725819 9.203157 12.109320 30 6 0 1.099019 8.652056 10.893537 31 6 0 -0.203332 8.946360 14.366529 32 1 0 4.181075 5.675194 0.382427 33 1 0 5.988404 8.832216 2.413370 34 1 0 0.853045 6.506334 4.692649 35 1 0 -0.451563 10.488780 4.658495 36 1 0 3.749326 8.320829 6.709084 37 1 0 0.490850 4.681448 9.347165 38 1 0 0.289897 5.404115 11.500362 39 1 0 -0.386456 6.375168 13.650494 40 1 0 0.849752 10.264937 12.289455 41 1 0 1.518109 9.281379 10.117710 42 1 0 5.348599 8.135702 4.806487 43 1 0 5.602513 6.381448 4.924268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213041 0.000000 3 F 5.958386 5.297147 0.000000 4 O 2.854499 4.928351 4.231894 0.000000 5 H 3.745394 5.093354 4.337978 0.977960 0.000000 6 N 7.611830 7.000333 4.039488 4.816003 4.106540 7 N 5.596978 5.982748 4.021127 2.743703 1.926108 8 N 5.649329 6.183140 2.983134 2.948952 2.508859 9 N 2.566267 5.588256 5.295669 4.211119 5.163576 10 N 9.354951 11.597977 12.197885 11.763791 12.728010 11 C 6.849223 6.489636 4.480086 4.013796 3.155277 12 C 6.915845 6.786996 3.016886 4.248666 3.757888 13 C 4.688200 6.141512 2.787937 2.416706 2.489206 14 C 3.360251 4.915384 2.988473 1.375851 1.905801 15 C 3.718582 3.691797 2.418230 2.488991 2.934355 16 C 3.604796 2.338439 3.608220 2.806028 3.149398 17 C 4.707893 1.342792 3.996190 4.132293 4.369065 18 C 5.620875 2.404252 3.561935 5.048829 5.322243 19 C 5.823673 3.587665 2.340769 4.871094 5.121907 20 C 5.120901 4.061213 1.350482 3.804452 4.060448 21 C 2.868653 4.867780 3.241463 2.399625 3.204975 22 C 1.742446 5.007848 4.655976 2.913078 3.869325 23 C 1.714434 5.994445 7.045712 4.523151 5.440981 24 C 2.542732 6.111893 6.619983 4.952348 5.915955 25 C 3.989325 7.100893 7.655713 6.409036 7.374318 26 C 4.705666 8.064324 9.002703 7.374485 8.331318 27 C 6.080910 9.115231 10.036149 8.708930 9.670813 28 C 6.766729 9.315084 9.904778 9.180268 10.145350 29 C 6.299617 8.505611 8.704463 8.434031 9.385372 30 C 4.983009 7.370119 7.497488 7.048899 7.999376 31 C 8.197664 10.559861 11.156640 10.608428 11.573044 32 H 7.361582 6.749558 5.444180 4.592656 3.649548 33 H 7.420139 7.277110 2.763070 4.940178 4.602368 34 H 3.020348 2.591756 4.487401 2.427918 2.779491 35 H 6.252632 2.667393 4.491046 6.024617 6.344370 36 H 3.734306 5.612574 3.021928 3.326654 4.056544 37 H 2.446132 6.592921 8.083359 5.293962 6.157517 38 H 4.432941 8.168801 9.356862 7.229675 8.159552 39 H 6.777875 9.927534 11.056983 9.500632 10.452826 40 H 7.123312 8.913577 8.831042 9.050153 9.980680 41 H 4.919709 6.874046 6.560286 6.602130 7.520917 42 H 5.273509 6.506832 2.257984 3.352411 3.524456 43 H 4.701532 6.969029 3.831069 2.598250 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179798 6.620286 6.150427 0.000000 10 N 15.675327 14.237299 13.681899 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408456 12 C 1.322811 2.200085 1.340435 7.192826 14.600910 13 C 3.609778 2.432694 1.452947 4.913502 12.373316 14 C 4.480034 2.870678 2.438155 3.779273 11.382431 15 C 4.920214 3.733269 3.284909 3.583779 10.937174 16 C 5.540595 4.214359 4.201190 3.987099 11.053302 17 C 6.129970 5.168339 5.137749 4.764565 11.237316 18 C 6.401304 5.841175 5.510314 5.019175 11.067975 19 C 5.660079 5.353041 4.748575 4.984186 11.299090 20 C 4.759455 4.262489 3.534948 4.476950 11.385011 21 C 5.776300 4.330837 3.759663 2.408744 9.954527 22 C 7.082731 5.393565 5.046729 1.301571 8.877423 23 C 9.192682 7.256215 7.183625 2.307075 7.767971 24 C 9.298504 7.566931 7.257404 1.377009 6.865711 25 C 10.624846 8.980261 8.586812 2.459437 5.389942 26 C 11.804062 10.040030 9.744986 3.737117 4.831753 27 C 13.037233 11.342107 10.982276 4.876707 3.509237 28 C 13.209750 11.690750 11.193884 5.074623 2.595205 29 C 12.175863 10.803572 10.209448 4.229434 3.510142 30 C 10.849863 9.430170 8.869379 2.845908 4.832852 31 C 14.567797 13.096796 12.564550 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560899 16.157612 33 H 2.150605 3.228112 2.128866 7.340357 14.523660 34 H 5.852021 4.199245 4.459650 4.091589 11.162802 35 H 7.436406 6.922622 6.593582 5.452689 10.782521 36 H 6.025200 4.877266 4.034290 2.572550 9.729384 37 H 10.053639 8.034613 8.076670 3.349953 7.730832 38 H 11.848685 9.954040 9.787915 4.091140 5.633081 39 H 13.947638 12.179433 11.880912 5.839060 3.491421 40 H 12.490696 11.277778 10.588504 4.862315 3.493120 41 H 10.072697 8.805417 8.150400 2.479536 5.649043 42 H 3.933690 3.307774 2.068831 4.963545 12.162950 43 H 4.155322 2.793133 2.085135 5.137892 12.490895 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614086 1.517783 0.000000 15 C 4.654850 4.120632 2.693073 1.573477 0.000000 16 C 5.038189 5.037478 3.893090 2.590238 1.478392 17 C 5.759792 5.733868 4.989420 3.827471 2.450420 18 C 6.331684 5.873835 5.309214 4.374399 2.812933 19 C 5.818014 4.965184 4.518235 3.898670 2.437180 20 C 4.878542 3.906483 3.186189 2.687681 1.468869 21 C 5.475390 4.790914 2.598834 1.468531 1.585098 22 C 6.609713 6.175658 3.886447 2.620482 2.680350 23 C 8.506557 8.407136 6.088696 4.793843 4.887823 24 C 8.795546 8.379674 6.047582 4.835642 4.717452 25 C 10.194086 9.650836 7.331273 6.190362 5.944770 26 C 11.282934 10.868214 8.495767 7.333906 7.184833 27 C 12.573554 12.061116 9.705412 8.585062 8.351773 28 C 12.879494 12.170506 9.899578 8.852740 8.472469 29 C 11.946566 11.104273 8.927281 7.939529 7.458263 30 C 10.582907 9.801031 7.599488 6.570237 6.128384 31 C 14.275233 13.507084 11.260950 10.247772 9.827301 32 H 1.080222 3.136797 4.463228 4.872365 5.422555 33 H 3.150749 1.079561 2.876238 4.063187 4.429532 34 H 5.114294 5.456723 4.160451 2.759038 2.218837 35 H 7.388901 6.923198 6.350474 5.378565 3.808659 36 H 5.948079 4.887856 2.756670 2.177050 2.211845 37 H 9.280635 9.331254 7.031292 5.734904 5.865356 38 H 11.217272 10.980708 8.581504 7.387982 7.381969 39 H 13.426792 12.996858 10.610766 9.476782 9.301060 40 H 12.369684 11.384697 9.321333 8.419797 7.838558 41 H 9.905303 8.995766 6.904427 5.948990 5.399704 42 H 4.146002 2.666482 1.086265 2.176917 2.909633 43 H 3.904390 3.175228 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639434 3.736324 4.063107 3.647042 2.644790 22 C 3.099929 4.140117 4.651115 4.587261 3.859703 23 C 4.749011 5.598099 6.322289 6.625517 6.125572 24 C 4.816338 5.540974 5.958130 6.140082 5.726271 25 C 6.051670 6.590523 6.814227 7.020215 6.768556 26 C 7.167261 7.706652 8.040067 8.342157 8.096239 27 C 8.355344 8.782894 8.981248 9.285599 9.141809 28 C 8.586442 8.895704 8.866572 9.092084 9.055710 29 C 7.689906 7.958257 7.780331 7.903477 7.898072 30 C 6.382029 6.755431 6.677989 6.777897 6.667322 31 C 9.942704 10.175569 10.060896 10.290310 10.328285 32 H 5.565081 6.211108 6.909999 6.552794 5.720062 33 H 5.519542 6.128516 6.022497 4.935726 3.927314 34 H 1.082042 2.111934 3.397449 3.859318 3.429717 35 H 3.308400 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389705 4.380086 3.703760 2.710572 37 H 5.578368 6.372513 7.184023 7.592898 7.136259 38 H 7.267374 7.897206 8.411183 8.766374 8.440127 39 H 9.239966 9.677517 9.946957 10.301771 10.149781 40 H 8.149499 8.314419 7.949833 7.997561 8.087885 41 H 5.790843 6.124751 5.892657 5.867776 5.777420 42 H 4.306615 5.248782 5.273359 4.272656 2.967532 43 H 4.679048 5.877251 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093680 4.721359 3.029045 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209882 4.270528 2.794738 29 C 6.491335 5.521348 4.950596 3.765263 2.421938 30 C 5.131746 4.136491 3.768435 2.486132 1.399973 31 C 8.829006 7.727454 6.621137 5.705849 4.230073 32 H 6.300761 7.323045 9.049691 9.458543 10.885547 33 H 5.007840 6.460123 8.795757 8.607191 9.783361 34 H 2.958768 3.073030 4.309337 4.679921 6.007691 35 H 4.901598 5.297814 6.721005 6.270060 6.935888 36 H 1.085128 2.129156 4.479519 3.911479 4.949060 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288573 4.840789 2.737956 2.738086 2.162528 39 H 8.220290 6.865580 5.071768 4.653483 3.404588 40 H 6.952178 6.157073 5.889966 4.632744 3.404698 41 H 4.482510 3.743047 4.034687 2.678467 2.147337 42 H 2.758339 4.153779 6.486899 6.217217 7.368750 43 H 3.079318 4.114849 6.092301 6.150184 7.437991 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916816 13.233456 13.607443 12.724202 11.350956 33 H 11.054331 12.178781 12.173432 11.038290 9.790392 34 H 6.978903 8.239954 8.644952 7.892785 6.566250 35 H 8.115217 8.935452 8.728553 7.652048 6.682335 36 H 6.252246 7.321422 7.322275 6.251611 4.964220 37 H 2.923185 4.253366 5.283250 5.303825 4.304284 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610636 9.731572 9.776931 8.708670 7.441622 43 H 8.506150 9.732162 10.013840 9.130672 7.814684 31 32 33 34 35 31 C 0.000000 32 H 15.015946 0.000000 33 H 13.462118 4.166288 0.000000 34 H 10.032627 5.508592 6.080851 0.000000 35 H 9.832934 7.932005 7.018403 4.190829 0.000000 36 H 8.640096 6.871127 4.871155 3.968230 5.152902 37 H 6.623094 9.745348 9.773918 5.012575 7.523089 38 H 4.583197 11.782326 11.260474 6.919319 8.556560 39 H 2.675307 14.049694 13.151003 9.044145 9.888483 40 H 2.676166 13.188661 11.224772 8.475764 7.744358 41 H 4.596527 10.717821 8.918640 6.129802 5.927938 42 H 11.084923 5.195144 2.573225 4.783075 6.261051 43 H 11.377298 4.811195 3.529842 4.756751 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590236 2.280106 0.000000 39 H 8.311044 4.707121 2.454275 0.000000 40 H 6.582373 6.321489 4.956177 4.302434 0.000000 41 H 4.185656 4.775810 4.295743 4.955199 2.475998 42 H 2.492353 7.493154 8.823831 10.686758 8.987107 43 H 3.221967 6.970015 8.510233 10.583705 9.587294 41 42 43 41 H 0.000000 42 H 6.647881 0.000000 43 H 7.215524 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252943 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3148039546 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2806729681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000001 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1241 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2253 2162. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001605 -0.000000258 0.000000047 2 9 -0.000000284 -0.000002542 -0.000000245 3 9 -0.000001312 0.000001169 -0.000000012 4 8 0.000001505 0.000000602 0.000000159 5 1 0.000001737 0.000000635 0.000000152 6 7 0.000000345 0.000001845 0.000000158 7 7 0.000001337 0.000001284 0.000000185 8 7 0.000000522 0.000001840 0.000000260 9 7 0.000000086 -0.000000041 -0.000000015 10 7 -0.000001725 -0.000001471 -0.000000112 11 6 0.000001282 0.000001524 0.000000134 12 6 -0.000000015 0.000002162 0.000000043 13 6 0.000000438 0.000001896 0.000000212 14 6 0.000000581 0.000000981 0.000000112 15 6 -0.000000403 -0.000000037 -0.000000058 16 6 0.000000176 -0.000000864 -0.000000017 17 6 -0.000000210 -0.000001567 -0.000000048 18 6 -0.000001701 -0.000001533 -0.000000232 19 6 -0.000001876 -0.000000220 -0.000000209 20 6 -0.000001027 0.000000018 0.000000055 21 6 0.000000003 0.000000631 0.000000057 22 6 0.000000505 0.000000175 0.000000077 23 6 0.000001379 -0.000000747 0.000000034 24 6 0.000000546 -0.000000429 -0.000000020 25 6 0.000000021 -0.000000709 -0.000000044 26 6 0.000000487 -0.000001049 0.000000012 27 6 0.000000085 -0.000001055 -0.000000064 28 6 -0.000000901 -0.000001020 -0.000000001 29 6 -0.000001430 -0.000000893 0.000000051 30 6 -0.000000927 -0.000000504 -0.000000067 31 6 -0.000001251 -0.000001509 -0.000000601 32 1 0.000001728 0.000001127 0.000000225 33 1 -0.000000694 0.000002555 0.000000140 34 1 0.000000909 -0.000000967 -0.000000014 35 1 -0.000001947 -0.000001998 -0.000000323 36 1 -0.000000519 0.000001135 0.000000024 37 1 0.000001949 -0.000001095 0.000000060 38 1 0.000001264 -0.000001115 -0.000000023 39 1 0.000000490 -0.000001497 -0.000000123 40 1 -0.000002115 -0.000000723 -0.000000204 41 1 -0.000001321 -0.000000311 -0.000000113 42 1 -0.000000290 0.000002195 0.000000124 43 1 0.000000968 0.000002381 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002555 RMS 0.000001002 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 0.000000109 Search for a local minimum. Step number 91 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 91 DE= 2.73D-12 DEPred=-6.49D-12 R=-4.20D-01 Trust test=-4.20D-01 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00045 0.00171 0.00347 0.00941 0.01127 Eigenvalues --- 0.01262 0.01489 0.01526 0.01586 0.01806 Eigenvalues --- 0.01883 0.01925 0.01974 0.02079 0.02096 Eigenvalues --- 0.02100 0.02151 0.02159 0.02166 0.02197 Eigenvalues --- 0.02205 0.02213 0.02225 0.02264 0.02388 Eigenvalues --- 0.02467 0.02522 0.02540 0.02633 0.02716 Eigenvalues --- 0.02822 0.03342 0.05145 0.05277 0.05648 Eigenvalues --- 0.05768 0.06124 0.06590 0.07025 0.07402 Eigenvalues --- 0.07662 0.08318 0.09257 0.10219 0.12218 Eigenvalues --- 0.13049 0.15479 0.15854 0.15935 0.15990 Eigenvalues --- 0.16002 0.16011 0.16042 0.16120 0.16239 Eigenvalues --- 0.16885 0.17883 0.18725 0.20423 0.20855 Eigenvalues --- 0.22030 0.22834 0.22964 0.23182 0.23863 Eigenvalues --- 0.23942 0.24426 0.24554 0.24824 0.24975 Eigenvalues --- 0.25011 0.25351 0.25817 0.26009 0.28074 Eigenvalues --- 0.29161 0.30398 0.30513 0.31328 0.32353 Eigenvalues --- 0.33334 0.33666 0.34475 0.34764 0.35026 Eigenvalues --- 0.35140 0.35202 0.35268 0.35346 0.35418 Eigenvalues --- 0.35440 0.35549 0.35632 0.35712 0.35790 Eigenvalues --- 0.35996 0.36173 0.36971 0.40797 0.41383 Eigenvalues --- 0.42508 0.42591 0.44467 0.45834 0.46645 Eigenvalues --- 0.46878 0.47936 0.48515 0.49105 0.50603 Eigenvalues --- 0.51101 0.51583 0.52484 0.52810 0.53441 Eigenvalues --- 0.55370 0.56892 0.56959 0.58516 0.61432 Eigenvalues --- 0.64654 0.68695 1.28953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.21984324D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13991 0.86009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 0.00000 -0.00000 3.29275 R2 3.23981 0.00000 -0.00000 0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 -0.00000 2.55204 R5 1.84808 0.00000 -0.00000 0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 -0.00000 0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 -0.00000 0.00000 0.00000 2.74567 R13 2.45961 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0.02158 -0.00000 -0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 -0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 -0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 0.00000 0.00000 -0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.831123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708049 5.250765 7.303185 2 9 0 -1.091592 8.017455 3.885135 3 9 0 3.926318 9.708384 4.030385 4 8 0 3.114436 5.636642 4.849343 5 1 0 3.289054 5.419102 3.912010 6 7 0 5.231366 7.470075 0.931305 7 7 0 4.367655 6.040622 2.442239 8 7 0 4.965571 7.083324 3.067004 9 7 0 2.060507 7.508360 8.471417 10 7 0 -0.517374 9.401912 15.385919 11 6 0 4.551024 6.321896 1.164617 12 6 0 5.469507 7.922548 2.151299 13 6 0 4.957399 7.164367 4.517666 14 6 0 3.556728 6.923838 5.050517 15 6 0 2.444207 8.031711 4.946873 16 6 0 1.085419 7.559537 4.605711 17 6 0 0.142484 8.435593 4.209643 18 6 0 0.383063 9.855009 4.363894 19 6 0 1.672025 10.260677 4.334259 20 6 0 2.684672 9.396685 4.460457 21 6 0 3.107271 7.546338 6.302342 22 6 0 2.326238 6.878738 7.363694 23 6 0 1.051672 5.472466 8.871401 24 6 0 1.337726 6.723961 9.342313 25 6 0 0.940410 7.282705 10.649327 26 6 0 0.404779 6.470875 11.657047 27 6 0 0.025992 7.010875 12.875453 28 6 0 0.185255 8.382411 13.105126 29 6 0 0.725858 9.203150 12.109342 30 6 0 1.099048 8.652052 10.893554 31 6 0 -0.203303 8.946353 14.366546 32 1 0 4.181100 5.675187 0.382438 33 1 0 5.988404 8.832225 2.413379 34 1 0 0.853047 6.506322 4.692632 35 1 0 -0.451585 10.488761 4.658456 36 1 0 3.749304 8.320843 6.709083 37 1 0 0.490825 4.681459 9.347157 38 1 0 0.289850 5.404124 11.500346 39 1 0 -0.386484 6.375171 13.650486 40 1 0 0.849815 10.264925 12.289488 41 1 0 1.518154 9.281373 10.117734 42 1 0 5.348591 8.135717 4.806495 43 1 0 5.602513 6.381463 4.924283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213026 0.000000 3 F 5.958381 5.297147 0.000000 4 O 2.854500 4.928351 4.231894 0.000000 5 H 3.745394 5.093350 4.337979 0.977960 0.000000 6 N 7.611830 7.000324 4.039489 4.816003 4.106540 7 N 5.596979 5.982742 4.021128 2.743703 1.926109 8 N 5.649332 6.183135 2.983134 2.948952 2.508860 9 N 2.566267 5.588281 5.295670 4.211118 5.163575 10 N 9.354952 11.598039 12.197888 11.763790 12.728010 11 C 6.849222 6.489626 4.480087 4.013796 3.155277 12 C 6.915846 6.786989 3.016887 4.248667 3.757889 13 C 4.688205 6.141511 2.787937 2.416706 2.489206 14 C 3.360253 4.915384 2.988472 1.375851 1.905801 15 C 3.718575 3.691797 2.418230 2.488991 2.934354 16 C 3.604784 2.338439 3.608220 2.806028 3.149395 17 C 4.707879 1.342792 3.996190 4.132292 4.369062 18 C 5.620862 2.404252 3.561935 5.048829 5.322241 19 C 5.823662 3.587665 2.340769 4.871094 5.121906 20 C 5.120894 4.061213 1.350482 3.804452 4.060448 21 C 2.868653 4.867782 3.241461 2.399624 3.204975 22 C 1.742446 5.007855 4.655975 2.913078 3.869324 23 C 1.714434 5.994448 7.045710 4.523152 5.440982 24 C 2.542732 6.111915 6.619983 4.952347 5.915955 25 C 3.989325 7.100929 7.655714 6.409035 7.374319 26 C 4.705666 8.064345 9.002704 7.374485 8.331318 27 C 6.080910 9.115263 10.036151 8.708929 9.670812 28 C 6.766730 9.315137 9.904781 9.180267 10.145351 29 C 6.299618 8.505679 8.704467 8.434030 9.385373 30 C 4.983010 7.370181 7.497492 7.048899 7.999377 31 C 8.197665 10.559920 11.156643 10.608428 11.573045 32 H 7.361580 6.749547 5.444181 4.592656 3.649549 33 H 7.420141 7.277105 2.763071 4.940178 4.602369 34 H 3.020338 2.591756 4.487401 2.427917 2.779487 35 H 6.252617 2.667393 4.491046 6.024616 6.344367 36 H 3.734309 5.612576 3.021924 3.326654 4.056543 37 H 2.446132 6.592920 8.083356 5.293963 6.157517 38 H 4.432941 8.168802 9.356862 7.229675 8.159552 39 H 6.777875 9.927556 11.056985 9.500631 10.452825 40 H 7.123312 8.913660 8.831046 9.050153 9.980682 41 H 4.919710 6.874123 6.560290 6.602130 7.520919 42 H 5.273514 6.506831 2.257984 3.352411 3.524456 43 H 4.701542 6.969027 3.831068 2.598249 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179798 6.620285 6.150425 0.000000 10 N 15.675327 14.237298 13.681893 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408458 12 C 1.322811 2.200085 1.340435 7.192825 14.600906 13 C 3.609778 2.432694 1.452947 4.913498 12.373305 14 C 4.480033 2.870678 2.438155 3.779272 11.382429 15 C 4.920211 3.733267 3.284908 3.583787 10.937189 16 C 5.540590 4.214355 4.201187 3.987116 11.053334 17 C 6.129963 5.168334 5.137745 4.764586 11.237363 18 C 6.401298 5.841171 5.510312 5.019195 11.068023 19 C 5.660076 5.353039 4.748573 4.984199 11.299121 20 C 4.759453 4.262487 3.534947 4.476957 11.385027 21 C 5.776299 4.330837 3.759663 2.408743 9.954526 22 C 7.082731 5.393565 5.046729 1.301571 8.877423 23 C 9.192682 7.256216 7.183626 2.307075 7.767972 24 C 9.298504 7.566931 7.257403 1.377009 6.865711 25 C 10.624847 8.980261 8.586809 2.459437 5.389942 26 C 11.804062 10.040030 9.744986 3.737118 4.831753 27 C 13.037233 11.342107 10.982275 4.876708 3.509237 28 C 13.209751 11.690749 11.193879 5.074623 2.595205 29 C 12.175863 10.803571 10.209441 4.229432 3.510141 30 C 10.849863 9.430169 8.869373 2.845906 4.832852 31 C 14.567798 13.096795 12.564545 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560900 16.157617 33 H 2.150605 3.228113 2.128866 7.340355 14.523653 34 H 5.852015 4.199240 4.459647 4.091607 11.162835 35 H 7.436400 6.922617 6.593580 5.452712 10.782581 36 H 6.025199 4.877266 4.034290 2.572545 9.729375 37 H 10.053639 8.034614 8.076671 3.349953 7.730834 38 H 11.848686 9.954041 9.787918 4.091143 5.633081 39 H 13.947639 12.179432 11.880912 5.839062 3.491421 40 H 12.490696 11.277777 10.588495 4.862313 3.493120 41 H 10.072697 8.805416 8.150392 2.479532 5.649042 42 H 3.933690 3.307774 2.068831 4.963540 12.162936 43 H 4.155322 2.793133 2.085135 5.137885 12.490874 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614086 1.517783 0.000000 15 C 4.654847 4.120631 2.693073 1.573477 0.000000 16 C 5.038184 5.037474 3.893089 2.590239 1.478392 17 C 5.759785 5.733862 4.989419 3.827471 2.450420 18 C 6.331678 5.873831 5.309213 4.374399 2.812933 19 C 5.818011 4.965182 4.518235 3.898669 2.437180 20 C 4.878540 3.906482 3.186189 2.687680 1.468870 21 C 5.475390 4.790913 2.598835 1.468531 1.585098 22 C 6.609712 6.175657 3.886447 2.620482 2.680352 23 C 8.506557 8.407137 6.088698 4.793844 4.887822 24 C 8.795547 8.379673 6.047579 4.835642 4.717457 25 C 10.194087 9.650835 7.331267 6.190362 5.944779 26 C 11.282935 10.868214 8.495766 7.333907 7.184839 27 C 12.573554 12.061115 9.705408 8.585062 8.351781 28 C 12.879495 12.170502 9.899569 8.852739 8.472482 29 C 11.946569 11.104268 8.927268 7.939527 7.458280 30 C 10.582909 9.801026 7.599475 6.570235 6.128400 31 C 14.275234 13.507080 11.260939 10.247770 9.827315 32 H 1.080222 3.136797 4.463228 4.872364 5.422552 33 H 3.150749 1.079561 2.876238 4.063187 4.429531 34 H 5.114287 5.456719 4.160450 2.759039 2.218837 35 H 7.388894 6.923194 6.350474 5.378565 3.808659 36 H 5.948078 4.887855 2.756671 2.177050 2.211845 37 H 9.280635 9.331254 7.031294 5.734905 5.865354 38 H 11.217272 10.980710 8.581509 7.387984 7.381970 39 H 13.426792 12.996858 10.610764 9.476783 9.301065 40 H 12.369687 11.384690 9.321315 8.419794 7.838579 41 H 9.905306 8.995759 6.904410 5.948986 5.399725 42 H 4.146002 2.666482 1.086265 2.176917 2.909634 43 H 3.904391 3.175229 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639435 3.736325 4.063108 3.647042 2.644789 22 C 3.099934 4.140122 4.651119 4.587262 3.859704 23 C 4.749013 5.598101 6.322289 6.625516 6.125570 24 C 4.816352 5.540991 5.958145 6.140091 5.726276 25 C 6.051691 6.590551 6.814253 7.020232 6.768565 26 C 7.167273 7.706668 8.040082 8.342166 8.096245 27 C 8.355361 8.782918 8.981271 9.285614 9.141817 28 C 8.586471 8.895745 8.866612 9.092111 9.055724 29 C 7.689943 7.958310 7.780385 7.903512 7.898091 30 C 6.382065 6.755482 6.678038 6.777929 6.667339 31 C 9.942735 10.175614 10.060941 10.290340 10.328301 32 H 5.565074 6.211100 6.909992 6.552790 5.720060 33 H 5.519539 6.128512 6.022494 4.935724 3.927313 34 H 1.082042 2.111934 3.397449 3.859318 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389706 4.380086 3.703759 2.710570 37 H 5.578368 6.372512 7.184019 7.592894 7.136256 38 H 7.267375 7.897206 8.411184 8.766374 8.440128 39 H 9.239978 9.677534 9.946973 10.301782 10.149787 40 H 8.149543 8.314485 7.949900 7.997606 8.087908 41 H 5.790888 6.124814 5.892721 5.867819 5.777442 42 H 4.306615 5.248782 5.273360 4.272657 2.967532 43 H 4.679047 5.877251 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721360 3.029044 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491333 5.521347 4.950597 3.765263 2.421938 30 C 5.131744 4.136490 3.768436 2.486132 1.399973 31 C 8.829005 7.727454 6.621138 5.705849 4.230073 32 H 6.300760 7.323044 9.049691 9.458544 10.885550 33 H 5.007840 6.460123 8.795757 8.607190 9.783358 34 H 2.958771 3.073037 4.309341 4.679937 6.007713 35 H 4.901599 5.297818 6.721005 6.270077 6.935920 36 H 1.085128 2.129155 4.479519 3.911476 4.949055 37 H 4.931959 3.482944 1.080086 2.211126 2.943510 38 H 6.288576 4.840791 2.737954 2.738087 2.162528 39 H 8.220291 6.865581 5.071767 4.653483 3.404588 40 H 6.952175 6.157071 5.889967 4.632744 3.404698 41 H 4.482505 3.743045 4.034689 2.678468 2.147337 42 H 2.758340 4.153779 6.486900 6.217213 7.368743 43 H 3.079320 4.114849 6.092304 6.150179 7.437981 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916817 13.233458 13.607447 12.724209 11.350961 33 H 11.054331 12.178779 12.173427 11.038282 9.790384 34 H 6.978916 8.239972 8.644982 7.892822 6.566285 35 H 8.115235 8.935480 8.728603 7.652115 6.682396 36 H 6.252246 7.321420 7.322268 6.251599 4.964208 37 H 2.923184 4.253366 5.283252 5.303828 4.304287 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610635 9.731568 9.776920 8.708653 7.441606 43 H 8.506147 9.732155 10.013823 9.130648 7.814663 31 32 33 34 35 31 C 0.000000 32 H 15.015951 0.000000 33 H 13.462112 4.166288 0.000000 34 H 10.032658 5.508584 6.080848 0.000000 35 H 9.832990 7.931998 7.018400 4.190829 0.000000 36 H 8.640088 6.871126 4.871155 3.968232 5.152903 37 H 6.623096 9.745348 9.773919 5.012577 7.523085 38 H 4.583196 11.782325 11.260478 6.919321 8.556560 39 H 2.675308 14.049694 13.151003 9.044157 9.888502 40 H 2.676166 13.188668 11.224760 8.475807 7.744443 41 H 4.596527 10.717828 8.918629 6.129845 5.928016 42 H 11.084910 5.195144 2.573225 4.783075 6.261052 43 H 11.377279 4.811195 3.529842 4.756751 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590241 2.280101 0.000000 39 H 8.311045 4.707120 2.454275 0.000000 40 H 6.582356 6.321493 4.956177 4.302434 0.000000 41 H 4.185636 4.775814 4.295743 4.955199 2.475998 42 H 2.492354 7.493156 8.823837 10.686757 8.987085 43 H 3.221969 6.970019 8.510239 10.583701 9.587264 41 42 43 41 H 0.000000 42 H 6.647859 0.000000 43 H 7.215496 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252936 0.0642913 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3143371096 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2802061347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000001 -0.000005 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1773 1280. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001662 -0.000000328 0.000000112 2 9 -0.000000106 -0.000002493 -0.000000168 3 9 -0.000001408 0.000001109 -0.000000015 4 8 0.000001527 0.000000619 0.000000108 5 1 0.000001726 0.000000647 0.000000195 6 7 0.000000382 0.000001933 0.000000093 7 7 0.000001383 0.000001382 0.000000201 8 7 0.000000515 0.000001823 0.000000174 9 7 -0.000000065 0.000000040 0.000000007 10 7 -0.000001747 -0.000001492 -0.000000200 11 6 0.000001181 0.000001425 0.000000217 12 6 0.000000004 0.000002098 0.000000190 13 6 0.000000459 0.000001933 0.000000147 14 6 0.000000476 0.000000733 0.000000093 15 6 -0.000000070 0.000000292 -0.000000039 16 6 0.000000120 -0.000000920 -0.000000034 17 6 -0.000000625 -0.000001580 -0.000000164 18 6 -0.000001468 -0.000001413 -0.000000205 19 6 -0.000001697 -0.000000542 -0.000000136 20 6 -0.000001266 0.000000307 -0.000000103 21 6 0.000000124 0.000000641 0.000000070 22 6 0.000000469 0.000000121 0.000000032 23 6 0.000001482 -0.000000674 0.000000043 24 6 0.000000468 -0.000000523 0.000000022 25 6 0.000000053 -0.000000670 -0.000000056 26 6 0.000000584 -0.000001025 -0.000000041 27 6 0.000000133 -0.000001181 -0.000000050 28 6 -0.000000899 -0.000001117 -0.000000117 29 6 -0.000001455 -0.000000789 -0.000000119 30 6 -0.000000973 -0.000000595 -0.000000109 31 6 -0.000001320 -0.000001369 -0.000000268 32 1 0.000001707 0.000001128 0.000000190 33 1 -0.000000681 0.000002555 0.000000133 34 1 0.000000885 -0.000001106 -0.000000004 35 1 -0.000002003 -0.000001992 -0.000000277 36 1 -0.000000500 0.000001132 0.000000053 37 1 0.000001972 -0.000001080 0.000000053 38 1 0.000001349 -0.000001128 0.000000019 39 1 0.000000550 -0.000001502 -0.000000072 40 1 -0.000002213 -0.000000680 -0.000000212 41 1 -0.000001393 -0.000000296 -0.000000127 42 1 -0.000000294 0.000002200 0.000000133 43 1 0.000000970 0.000002377 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002555 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000026 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 22 92 DE= -1.86D-11 DEPred=-5.83D-11 R= 3.20D-01 Trust test= 3.20D-01 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00171 0.00222 0.00250 0.00897 0.01096 Eigenvalues --- 0.01234 0.01425 0.01507 0.01579 0.01806 Eigenvalues --- 0.01884 0.01918 0.01930 0.02058 0.02084 Eigenvalues --- 0.02098 0.02140 0.02153 0.02163 0.02197 Eigenvalues --- 0.02204 0.02213 0.02227 0.02252 0.02357 Eigenvalues --- 0.02468 0.02525 0.02542 0.02610 0.02711 Eigenvalues --- 0.02769 0.03341 0.04668 0.05202 0.05585 Eigenvalues --- 0.05742 0.05950 0.06567 0.06667 0.07330 Eigenvalues --- 0.07613 0.08304 0.09105 0.10098 0.12191 Eigenvalues --- 0.13027 0.14803 0.15818 0.15885 0.15944 Eigenvalues --- 0.15997 0.16003 0.16011 0.16045 0.16121 Eigenvalues --- 0.16695 0.17737 0.18659 0.20382 0.20810 Eigenvalues --- 0.22026 0.22433 0.22842 0.22973 0.23848 Eigenvalues --- 0.23885 0.24350 0.24465 0.24600 0.24965 Eigenvalues --- 0.25013 0.25298 0.25494 0.26010 0.27933 Eigenvalues --- 0.29115 0.29602 0.30462 0.30868 0.32273 Eigenvalues --- 0.33256 0.34050 0.34274 0.34709 0.35008 Eigenvalues --- 0.35094 0.35167 0.35253 0.35345 0.35418 Eigenvalues --- 0.35440 0.35477 0.35641 0.35731 0.35788 Eigenvalues --- 0.35997 0.36225 0.36891 0.40384 0.41167 Eigenvalues --- 0.42274 0.42550 0.44442 0.45825 0.46527 Eigenvalues --- 0.46645 0.47848 0.48617 0.48794 0.50267 Eigenvalues --- 0.50719 0.51178 0.52095 0.52547 0.53341 Eigenvalues --- 0.55550 0.56841 0.56908 0.58223 0.61396 Eigenvalues --- 0.64657 0.69015 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.35710479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82913 0.17087 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 -0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 -0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 -0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 -0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 -0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 -0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 -0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.199563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708054 5.250762 7.303187 2 9 0 -1.091590 8.017460 3.885141 3 9 0 3.926323 9.708385 4.030391 4 8 0 3.114436 5.636642 4.849342 5 1 0 3.289055 5.419101 3.912010 6 7 0 5.231355 7.470077 0.931302 7 7 0 4.367656 6.040617 2.442238 8 7 0 4.965569 7.083322 3.067002 9 7 0 2.060509 7.508359 8.471417 10 7 0 -0.517382 9.401914 15.385915 11 6 0 4.551019 6.321894 1.164616 12 6 0 5.469498 7.922550 2.151295 13 6 0 4.957401 7.164365 4.517664 14 6 0 3.556730 6.923837 5.050517 15 6 0 2.444210 8.031712 4.946876 16 6 0 1.085421 7.559540 4.605715 17 6 0 0.142487 8.435597 4.209649 18 6 0 0.383068 9.855012 4.363899 19 6 0 1.672031 10.260679 4.334264 20 6 0 2.684677 9.396686 4.460462 21 6 0 3.107276 7.546336 6.302343 22 6 0 2.326242 6.878736 7.363695 23 6 0 1.051676 5.472465 8.871402 24 6 0 1.337728 6.723960 9.342313 25 6 0 0.940410 7.282704 10.649326 26 6 0 0.404782 6.470874 11.657047 27 6 0 0.025993 7.010875 12.875452 28 6 0 0.185251 8.382412 13.105123 29 6 0 0.725851 9.203151 12.109337 30 6 0 1.099043 8.652053 10.893551 31 6 0 -0.203309 8.946354 14.366542 32 1 0 4.181097 5.675183 0.382438 33 1 0 5.988390 8.832229 2.413374 34 1 0 0.853048 6.506325 4.692637 35 1 0 -0.451580 10.488765 4.658460 36 1 0 3.749310 8.320840 6.709084 37 1 0 0.490828 4.681458 9.347157 38 1 0 0.289858 5.404122 11.500348 39 1 0 -0.386480 6.375171 13.650487 40 1 0 0.849804 10.264927 12.289481 41 1 0 1.518147 9.281374 10.117730 42 1 0 5.348594 8.135714 4.806492 43 1 0 5.602514 6.381460 4.924279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213028 0.000000 3 F 5.958381 5.297148 0.000000 4 O 2.854500 4.928350 4.231894 0.000000 5 H 3.745395 5.093353 4.337981 0.977960 0.000000 6 N 7.611827 7.000316 4.039491 4.816001 4.106538 7 N 5.596979 5.982746 4.021135 2.743703 1.926109 8 N 5.649331 6.183134 2.983137 2.948951 2.508858 9 N 2.566267 5.588277 5.295667 4.211118 5.163576 10 N 9.354951 11.598027 12.197883 11.763790 12.728010 11 C 6.849221 6.489626 4.480093 4.013794 3.155275 12 C 6.915844 6.786981 3.016885 4.248664 3.757886 13 C 4.688205 6.141510 2.787936 2.416706 2.489205 14 C 3.360253 4.915384 2.988472 1.375851 1.905801 15 C 3.718576 3.691797 2.418230 2.488991 2.934356 16 C 3.604785 2.338439 3.608220 2.806028 3.149398 17 C 4.707881 1.342792 3.996191 4.132292 4.369065 18 C 5.620865 2.404252 3.561935 5.048829 5.322243 19 C 5.823665 3.587666 2.340769 4.871095 5.121908 20 C 5.120894 4.061213 1.350482 3.804452 4.060450 21 C 2.868653 4.867782 3.241459 2.399624 3.204975 22 C 1.742446 5.007855 4.655973 2.913078 3.869325 23 C 1.714434 5.994446 7.045708 4.523152 5.440982 24 C 2.542732 6.111911 6.619980 4.952347 5.915955 25 C 3.989325 7.100922 7.655710 6.409035 7.374319 26 C 4.705666 8.064340 9.002700 7.374485 8.331318 27 C 6.080911 9.115257 10.036147 8.708929 9.670813 28 C 6.766729 9.315127 9.904776 9.180267 10.145351 29 C 6.299618 8.505667 8.704462 8.434030 9.385373 30 C 4.983010 7.370169 7.497487 7.048899 7.999378 31 C 8.197664 10.559908 11.156638 10.608428 11.573045 32 H 7.361578 6.749550 5.444188 4.592655 3.649547 33 H 7.420138 7.277092 2.763062 4.940175 4.602365 34 H 3.020338 2.591756 4.487402 2.427917 2.779490 35 H 6.252621 2.667393 4.491046 6.024617 6.344370 36 H 3.734308 5.612576 3.021921 3.326654 4.056543 37 H 2.446132 6.592919 8.083354 5.293962 6.157517 38 H 4.432941 8.168802 9.356859 7.229675 8.159552 39 H 6.777875 9.927551 11.056981 9.500631 10.452825 40 H 7.123312 8.913644 8.831041 9.050153 9.980681 41 H 4.919710 6.874108 6.560285 6.602130 7.520919 42 H 5.273514 6.506830 2.257981 3.352411 3.524455 43 H 4.701542 6.969027 3.831067 2.598250 2.702391 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179796 6.620287 6.150425 0.000000 10 N 15.675324 14.237299 13.681894 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408457 12 C 1.322811 2.200085 1.340435 7.192823 14.600904 13 C 3.609779 2.432694 1.452947 4.913499 12.373308 14 C 4.480032 2.870680 2.438154 3.779272 11.382429 15 C 4.920208 3.733272 3.284908 3.583785 10.937185 16 C 5.540585 4.214360 4.201187 3.987113 11.053326 17 C 6.129956 5.168339 5.137744 4.764583 11.237354 18 C 6.401291 5.841176 5.510310 5.019193 11.068014 19 C 5.660071 5.353044 4.748573 4.984197 11.299115 20 C 4.759450 4.262493 3.534947 4.476955 11.385022 21 C 5.776297 4.330838 3.759663 2.408743 9.954526 22 C 7.082728 5.393566 5.046729 1.301571 8.877423 23 C 9.192680 7.256217 7.183626 2.307075 7.767972 24 C 9.298502 7.566932 7.257403 1.377009 6.865711 25 C 10.624844 8.980262 8.586810 2.459437 5.389942 26 C 11.804060 10.040030 9.744986 3.737118 4.831753 27 C 13.037231 11.342108 10.982275 4.876707 3.509237 28 C 13.209748 11.690750 11.193880 5.074623 2.595205 29 C 12.175861 10.803573 10.209443 4.229433 3.510141 30 C 10.849860 9.430171 8.869375 2.845907 4.832852 31 C 14.567795 13.096796 12.564545 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560900 16.157616 33 H 2.150605 3.228112 2.128866 7.340352 14.523650 34 H 5.852011 4.199245 4.459647 4.091603 11.162826 35 H 7.436392 6.922622 6.593579 5.452711 10.782572 36 H 6.025198 4.877268 4.034290 2.572546 9.729377 37 H 10.053636 8.034614 8.076671 3.349953 7.730834 38 H 11.848684 9.954041 9.787917 4.091142 5.633081 39 H 13.947636 12.179433 11.880912 5.839061 3.491421 40 H 12.490693 11.277778 10.588497 4.862313 3.493120 41 H 10.072694 8.805418 8.150393 2.479533 5.649042 42 H 3.933690 3.307774 2.068831 4.963542 12.162940 43 H 4.155324 2.793131 2.085135 5.137887 12.490880 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614084 1.517783 0.000000 15 C 4.654848 4.120626 2.693073 1.573477 0.000000 16 C 5.038184 5.037468 3.893089 2.590239 1.478392 17 C 5.759785 5.733855 4.989419 3.827471 2.450420 18 C 6.331679 5.873823 5.309213 4.374399 2.812933 19 C 5.818013 4.965175 4.518235 3.898670 2.437181 20 C 4.878543 3.906477 3.186189 2.687681 1.468869 21 C 5.475390 4.790911 2.598835 1.468531 1.585098 22 C 6.609712 6.175655 3.886447 2.620482 2.680351 23 C 8.506555 8.407134 6.088699 4.793844 4.887822 24 C 8.795546 8.379671 6.047581 4.835642 4.717456 25 C 10.194086 9.650833 7.331269 6.190362 5.944776 26 C 11.282934 10.868212 8.495768 7.333907 7.184837 27 C 12.573554 12.061113 9.705410 8.585062 8.351779 28 C 12.879495 12.170501 9.899571 8.852739 8.472478 29 C 11.946568 11.104267 8.927271 7.939527 7.458276 30 C 10.582908 9.801025 7.599478 6.570235 6.128396 31 C 14.275233 13.507079 11.260942 10.247770 9.827311 32 H 1.080222 3.136796 4.463228 4.872365 5.422555 33 H 3.150749 1.079561 2.876238 4.063183 4.429523 34 H 5.114288 5.456714 4.160450 2.759038 2.218837 35 H 7.388894 6.923186 6.350474 5.378566 3.808660 36 H 5.948079 4.887854 2.756671 2.177050 2.211845 37 H 9.280634 9.331252 7.031295 5.734904 5.865354 38 H 11.217271 10.980708 8.581509 7.387984 7.381969 39 H 13.426791 12.996856 10.610766 9.476783 9.301063 40 H 12.369686 11.384688 9.321319 8.419794 7.838574 41 H 9.905306 8.995758 6.904414 5.948987 5.399720 42 H 4.146002 2.666483 1.086265 2.176917 2.909634 43 H 3.904390 3.175231 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337109 0.000000 21 C 2.639435 3.736325 4.063109 3.647043 2.644789 22 C 3.099933 4.140122 4.651120 4.587263 3.859703 23 C 4.749011 5.598100 6.322289 6.625516 6.125569 24 C 4.816349 5.540988 5.958144 6.140090 5.726274 25 C 6.051686 6.590545 6.814249 7.020229 6.768562 26 C 7.167269 7.706665 8.040080 8.342164 8.096242 27 C 8.355356 8.782913 8.981267 9.285611 9.141814 28 C 8.586464 8.895736 8.866605 9.092105 9.055719 29 C 7.689935 7.958300 7.780375 7.903505 7.898085 30 C 6.382057 6.755472 6.678030 6.777923 6.667334 31 C 9.942727 10.175605 10.060933 10.290334 10.328296 32 H 5.565077 6.211103 6.909995 6.552794 5.720064 33 H 5.519529 6.128500 6.022480 4.935711 3.927302 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389706 4.380087 3.703760 2.710570 37 H 5.578366 6.372511 7.184020 7.592895 7.136255 38 H 7.267373 7.897206 8.411184 8.766374 8.440126 39 H 9.239974 9.677530 9.946970 10.301779 10.149784 40 H 8.149534 8.314472 7.949889 7.997597 8.087901 41 H 5.790878 6.124802 5.892710 5.867810 5.777436 42 H 4.306614 5.248781 5.273359 4.272656 2.967531 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721360 3.029045 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491333 5.521348 4.950597 3.765263 2.421938 30 C 5.131744 4.136490 3.768436 2.486132 1.399973 31 C 8.829005 7.727454 6.621137 5.705849 4.230073 32 H 6.300760 7.323044 9.049690 9.458544 10.885549 33 H 5.007836 6.460119 8.795754 8.607186 9.783355 34 H 2.958770 3.073034 4.309338 4.679932 6.007707 35 H 4.901601 5.297820 6.721006 6.270077 6.935917 36 H 1.085128 2.129155 4.479519 3.911477 4.949056 37 H 4.931959 3.482944 1.080086 2.211126 2.943510 38 H 6.288576 4.840790 2.737955 2.738087 2.162528 39 H 8.220291 6.865580 5.071767 4.653483 3.404588 40 H 6.952175 6.157071 5.889967 4.632744 3.404698 41 H 4.482506 3.743046 4.034689 2.678468 2.147337 42 H 2.758340 4.153780 6.486901 6.217215 7.368746 43 H 3.079320 4.114850 6.092305 6.150181 7.437985 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916816 13.233457 13.607446 12.724208 11.350960 33 H 11.054328 12.178776 12.173424 11.038279 9.790382 34 H 6.978912 8.239967 8.644974 7.892813 6.566277 35 H 8.115235 8.935478 8.728597 7.652106 6.682388 36 H 6.252247 7.321421 7.322270 6.251602 4.964210 37 H 2.923184 4.253366 5.283252 5.303827 4.304287 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610637 9.731570 9.776924 8.708658 7.441610 43 H 8.506150 9.732158 10.013828 9.130654 7.814668 31 32 33 34 35 31 C 0.000000 32 H 15.015950 0.000000 33 H 13.462109 4.166288 0.000000 34 H 10.032650 5.508587 6.080840 0.000000 35 H 9.832982 7.932000 7.018386 4.190829 0.000000 36 H 8.640089 6.871127 4.871152 3.968231 5.152906 37 H 6.623096 9.745346 9.773916 5.012574 7.523087 38 H 4.583196 11.782324 11.260475 6.919318 8.556563 39 H 2.675307 14.049693 13.151000 9.044153 9.888501 40 H 2.676166 13.188667 11.224758 8.475797 7.744430 41 H 4.596527 10.717827 8.918627 6.129835 5.928005 42 H 11.084914 5.195144 2.573225 4.783075 6.261052 43 H 11.377284 4.811193 3.529846 4.756751 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590241 2.280102 0.000000 39 H 8.311045 4.707120 2.454275 0.000000 40 H 6.582359 6.321492 4.956177 4.302434 0.000000 41 H 4.185640 4.775813 4.295743 4.955199 2.475998 42 H 2.492355 7.493157 8.823838 10.686759 8.987090 43 H 3.221969 6.970021 8.510240 10.583704 9.587271 41 42 43 41 H 0.000000 42 H 6.647864 0.000000 43 H 7.215503 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252938 0.0642913 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3145314312 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2804004523 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3454 1172. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3311 1209. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001635 -0.000000315 0.000000114 2 9 -0.000000026 -0.000002462 -0.000000156 3 9 -0.000001462 0.000001090 -0.000000033 4 8 0.000001525 0.000000587 0.000000120 5 1 0.000001711 0.000000669 0.000000192 6 7 0.000000514 0.000001861 0.000000082 7 7 0.000001242 0.000001557 0.000000211 8 7 0.000000475 0.000001781 0.000000113 9 7 -0.000000004 0.000000050 0.000000042 10 7 -0.000001717 -0.000001499 -0.000000168 11 6 0.000001166 0.000001366 0.000000216 12 6 0.000000053 0.000002110 0.000000299 13 6 0.000000470 0.000001929 0.000000100 14 6 0.000000522 0.000000762 0.000000074 15 6 -0.000000069 0.000000251 0.000000083 16 6 0.000000099 -0.000000925 -0.000000066 17 6 -0.000000709 -0.000001648 -0.000000243 18 6 -0.000001429 -0.000001305 -0.000000211 19 6 -0.000001746 -0.000000711 -0.000000140 20 6 -0.000001191 0.000000460 -0.000000126 21 6 0.000000103 0.000000689 0.000000089 22 6 0.000000429 0.000000110 -0.000000015 23 6 0.000001458 -0.000000670 0.000000050 24 6 0.000000439 -0.000000559 0.000000018 25 6 0.000000042 -0.000000683 -0.000000082 26 6 0.000000521 -0.000001026 -0.000000024 27 6 0.000000106 -0.000001170 -0.000000074 28 6 -0.000000896 -0.000001093 -0.000000062 29 6 -0.000001413 -0.000000824 -0.000000089 30 6 -0.000000938 -0.000000559 -0.000000091 31 6 -0.000001320 -0.000001387 -0.000000349 32 1 0.000001699 0.000001126 0.000000178 33 1 -0.000000640 0.000002531 0.000000119 34 1 0.000000886 -0.000001122 -0.000000014 35 1 -0.000002002 -0.000001996 -0.000000245 36 1 -0.000000500 0.000001138 0.000000058 37 1 0.000001990 -0.000001072 0.000000056 38 1 0.000001311 -0.000001119 0.000000001 39 1 0.000000521 -0.000001499 -0.000000091 40 1 -0.000002160 -0.000000686 -0.000000199 41 1 -0.000001359 -0.000000305 -0.000000112 42 1 -0.000000292 0.000002181 0.000000137 43 1 0.000000957 0.000002390 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002531 RMS 0.000001000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000063 Search for a local minimum. Step number 93 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 93 DE= 5.14D-11 DEPred=-2.20D-12 R=-2.34D+01 Trust test=-2.34D+01 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00102 0.00206 0.00269 0.00932 0.01113 Eigenvalues --- 0.01232 0.01510 0.01540 0.01584 0.01806 Eigenvalues --- 0.01884 0.01926 0.01976 0.02069 0.02095 Eigenvalues --- 0.02099 0.02149 0.02155 0.02164 0.02197 Eigenvalues --- 0.02205 0.02212 0.02226 0.02261 0.02374 Eigenvalues --- 0.02468 0.02529 0.02571 0.02585 0.02720 Eigenvalues --- 0.02898 0.03342 0.04748 0.05263 0.05535 Eigenvalues --- 0.05797 0.06019 0.06567 0.06984 0.07349 Eigenvalues --- 0.07639 0.08292 0.09144 0.10143 0.12162 Eigenvalues --- 0.13116 0.15200 0.15775 0.15879 0.15962 Eigenvalues --- 0.16001 0.16005 0.16011 0.16044 0.16127 Eigenvalues --- 0.16782 0.17862 0.18786 0.20465 0.20888 Eigenvalues --- 0.22010 0.22482 0.22828 0.22977 0.23852 Eigenvalues --- 0.23944 0.24435 0.24560 0.24613 0.24960 Eigenvalues --- 0.25013 0.25327 0.25560 0.26009 0.28054 Eigenvalues --- 0.29221 0.29997 0.30549 0.30801 0.32446 Eigenvalues --- 0.33015 0.33402 0.34406 0.34773 0.34964 Eigenvalues --- 0.35112 0.35201 0.35257 0.35347 0.35408 Eigenvalues --- 0.35420 0.35442 0.35609 0.35660 0.35793 Eigenvalues --- 0.35995 0.36126 0.36489 0.40608 0.41211 Eigenvalues --- 0.42243 0.42542 0.44367 0.45824 0.46624 Eigenvalues --- 0.46715 0.47932 0.48468 0.49085 0.50450 Eigenvalues --- 0.50802 0.51191 0.52172 0.52632 0.53292 Eigenvalues --- 0.55561 0.56652 0.56966 0.58225 0.61440 Eigenvalues --- 0.64704 0.67421 1.28400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-8.61884158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28046 0.71954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 -0.00000 0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 -0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 -0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 -0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 -0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 -0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 0.00000 -0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 -0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 -0.00000 -0.00000 -0.00000 2.55418 R30 2.05715 0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 0.00000 0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 0.00000 0.00152 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=-8.303095D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708062 5.250759 7.303189 2 9 0 -1.091595 8.017463 3.885155 3 9 0 3.926319 9.708381 4.030377 4 8 0 3.114435 5.636641 4.849340 5 1 0 3.289048 5.419103 3.912007 6 7 0 5.231369 7.470074 0.931301 7 7 0 4.367645 6.040626 2.442233 8 7 0 4.965569 7.083322 3.067000 9 7 0 2.060508 7.508359 8.471415 10 7 0 -0.517388 9.401917 15.385910 11 6 0 4.551017 6.321900 1.164612 12 6 0 5.469513 7.922543 2.151296 13 6 0 4.957399 7.164364 4.517662 14 6 0 3.556729 6.923836 5.050516 15 6 0 2.444210 8.031711 4.946876 16 6 0 1.085419 7.559540 4.605719 17 6 0 0.142483 8.435598 4.209658 18 6 0 0.383067 9.855014 4.363911 19 6 0 1.672030 10.260678 4.334268 20 6 0 2.684676 9.396685 4.460459 21 6 0 3.107277 7.546336 6.302342 22 6 0 2.326244 6.878736 7.363694 23 6 0 1.051682 5.472462 8.871404 24 6 0 1.337730 6.723959 9.342313 25 6 0 0.940410 7.282704 10.649325 26 6 0 0.404784 6.470874 11.657047 27 6 0 0.025994 7.010876 12.875452 28 6 0 0.185248 8.382414 13.105121 29 6 0 0.725845 9.203153 12.109333 30 6 0 1.099039 8.652054 10.893547 31 6 0 -0.203314 8.946356 14.366539 32 1 0 4.181089 5.675195 0.382432 33 1 0 5.988417 8.832216 2.413377 34 1 0 0.853046 6.506325 4.692640 35 1 0 -0.451578 10.488767 4.658479 36 1 0 3.749312 8.320839 6.709082 37 1 0 0.490838 4.681454 9.347160 38 1 0 0.289864 5.404121 11.500350 39 1 0 -0.386477 6.375171 13.650487 40 1 0 0.849794 10.264929 12.289476 41 1 0 1.518140 9.281375 10.117725 42 1 0 5.348593 8.135713 4.806491 43 1 0 5.602513 6.381459 4.924277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213030 0.000000 3 F 5.958385 5.297146 0.000000 4 O 2.854499 4.928353 4.231893 0.000000 5 H 3.745394 5.093352 4.337975 0.977960 0.000000 6 N 7.611833 7.000340 4.039486 4.816006 4.106543 7 N 5.596978 5.982743 4.021119 2.743703 1.926109 8 N 5.649331 6.183141 2.983130 2.948952 2.508861 9 N 2.566267 5.588267 5.295674 4.211119 5.163575 10 N 9.354952 11.598008 12.197893 11.763790 12.728010 11 C 6.849224 6.489635 4.480079 4.013797 3.155279 12 C 6.915848 6.787004 3.016888 4.248669 3.757891 13 C 4.688202 6.141513 2.787937 2.416706 2.489207 14 C 3.360252 4.915385 2.988473 1.375851 1.905801 15 C 3.718577 3.691798 2.418230 2.488991 2.934353 16 C 3.604788 2.338439 3.608219 2.806029 3.149395 17 C 4.707883 1.342792 3.996189 4.132294 4.369063 18 C 5.620865 2.404252 3.561935 5.048830 5.322241 19 C 5.823665 3.587665 2.340769 4.871093 5.121904 20 C 5.120897 4.061213 1.350482 3.804452 4.060446 21 C 2.868653 4.867780 3.241465 2.399625 3.204975 22 C 1.742446 5.007850 4.655979 2.913078 3.869324 23 C 1.714434 5.994443 7.045714 4.523152 5.440981 24 C 2.542733 6.111902 6.619987 4.952348 5.915955 25 C 3.989325 7.100909 7.655719 6.409035 7.374318 26 C 4.705666 8.064329 9.002708 7.374485 8.331318 27 C 6.080911 9.115243 10.036155 8.708930 9.670812 28 C 6.766730 9.315110 9.904785 9.180268 10.145350 29 C 6.299618 8.505648 8.704472 8.434030 9.385372 30 C 4.983010 7.370152 7.497496 7.048899 7.999376 31 C 8.197664 10.559890 11.156648 10.608428 11.573044 32 H 7.361582 6.749555 5.444171 4.592658 3.649550 33 H 7.420144 7.277123 2.763078 4.940181 4.602371 34 H 3.020342 2.591756 4.487400 2.427918 2.779487 35 H 6.252620 2.667394 4.491046 6.024616 6.344367 36 H 3.734308 5.612574 3.021931 3.326654 4.056544 37 H 2.446132 6.592917 8.083360 5.293962 6.157516 38 H 4.432941 8.168793 9.356867 7.229675 8.159552 39 H 6.777875 9.927539 11.056989 9.500632 10.452825 40 H 7.123312 8.913624 8.831051 9.050153 9.980680 41 H 4.919710 6.874090 6.560295 6.602130 7.520918 42 H 5.273511 6.506832 2.257986 3.352411 3.524457 43 H 4.701537 6.969029 3.831070 2.598249 2.702395 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179801 6.620284 6.150426 0.000000 10 N 15.675329 14.237296 13.681895 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408457 12 C 1.322811 2.200085 1.340435 7.192828 14.600910 13 C 3.609778 2.432695 1.452947 4.913500 12.373309 14 C 4.480036 2.870676 2.438155 3.779272 11.382430 15 C 4.920216 3.733264 3.284909 3.583784 10.937183 16 C 5.540600 4.214354 4.201190 3.987108 11.053320 17 C 6.129977 5.168334 5.137750 4.764574 11.237340 18 C 6.401311 5.841169 5.510315 5.019183 11.067999 19 C 5.660084 5.353034 4.748574 4.984191 11.299107 20 C 4.759457 4.262482 3.534946 4.476955 11.385022 21 C 5.776302 4.330835 3.759663 2.408744 9.954526 22 C 7.082734 5.393564 5.046729 1.301571 8.877423 23 C 9.192685 7.256215 7.183626 2.307075 7.767972 24 C 9.298507 7.566930 7.257404 1.377009 6.865711 25 C 10.624849 8.980259 8.586810 2.459437 5.389942 26 C 11.804065 10.040029 9.744986 3.737118 4.831753 27 C 13.037236 11.342106 10.982275 4.876707 3.509237 28 C 13.209753 11.690748 11.193881 5.074623 2.595205 29 C 12.175866 10.803569 10.209443 4.229432 3.510141 30 C 10.849865 9.430167 8.869375 2.845907 4.832852 31 C 14.567800 13.096794 12.564546 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560900 16.157615 33 H 2.150605 3.228112 2.128866 7.340360 14.523659 34 H 5.852025 4.199240 4.459650 4.091599 11.162821 35 H 7.436414 6.922616 6.593583 5.452696 10.782549 36 H 6.025201 4.877265 4.034289 2.572547 9.729379 37 H 10.053642 8.034613 8.076670 3.349953 7.730834 38 H 11.848689 9.954041 9.787918 4.091142 5.633081 39 H 13.947641 12.179432 11.880912 5.839061 3.491421 40 H 12.490698 11.277775 10.588497 4.862313 3.493120 41 H 10.072699 8.805414 8.150394 2.479533 5.649043 42 H 3.933690 3.307773 2.068831 4.963541 12.162940 43 H 4.155321 2.793137 2.085136 5.137887 12.490881 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614089 1.517783 0.000000 15 C 4.654848 4.120637 2.693072 1.573476 0.000000 16 C 5.038188 5.037484 3.893090 2.590239 1.478393 17 C 5.759791 5.733876 4.989421 3.827472 2.450420 18 C 6.331683 5.873844 5.309214 4.374398 2.812933 19 C 5.818012 4.965191 4.518235 3.898669 2.437179 20 C 4.878539 3.906488 3.186189 2.687680 1.468870 21 C 5.475390 4.790916 2.598834 1.468531 1.585098 22 C 6.609713 6.175660 3.886447 2.620482 2.680351 23 C 8.506558 8.407139 6.088697 4.793843 4.887823 24 C 8.795548 8.379676 6.047580 4.835642 4.717455 25 C 10.194087 9.650838 7.331269 6.190362 5.944775 26 C 11.282936 10.868217 8.495767 7.333907 7.184836 27 C 12.573555 12.061118 9.705409 8.585062 8.351778 28 C 12.879495 12.170506 9.899572 8.852739 8.472477 29 C 11.946568 11.104272 8.927272 7.939528 7.458274 30 C 10.582908 9.801030 7.599479 6.570236 6.128394 31 C 14.275234 13.507084 11.260943 10.247771 9.827309 32 H 1.080222 3.136797 4.463229 4.872364 5.422551 33 H 3.150749 1.079561 2.876237 4.063191 4.429540 34 H 5.114292 5.456728 4.160451 2.759039 2.218838 35 H 7.388900 6.923207 6.350474 5.378564 3.808659 36 H 5.948078 4.887857 2.756670 2.177050 2.211845 37 H 9.280637 9.331256 7.031293 5.734904 5.865355 38 H 11.217274 10.980712 8.581508 7.387984 7.381969 39 H 13.426793 12.996861 10.610765 9.476783 9.301063 40 H 12.369685 11.384694 9.321320 8.419795 7.838571 41 H 9.905305 8.995764 6.904415 5.948987 5.399718 42 H 4.146001 2.666482 1.086265 2.176917 2.909633 43 H 3.904392 3.175226 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384524 1.351616 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639434 3.736323 4.063106 3.647040 2.644790 22 C 3.099931 4.140118 4.651115 4.587260 3.859704 23 C 4.749011 5.598097 6.322286 6.625514 6.125571 24 C 4.816345 5.540980 5.958135 6.140086 5.726275 25 C 6.051681 6.590535 6.814238 7.020223 6.768562 26 C 7.167265 7.706656 8.040070 8.342159 8.096243 27 C 8.355351 8.782903 8.981256 9.285605 9.141815 28 C 8.586458 8.895724 8.866591 9.092098 9.055720 29 C 7.689928 7.958286 7.780359 7.903497 7.898085 30 C 6.382050 6.755459 6.678015 6.777915 6.667334 31 C 9.942721 10.175592 10.060918 10.290326 10.328296 32 H 5.565077 6.211105 6.909995 6.552789 5.720056 33 H 5.519552 6.128529 6.022511 4.935739 3.927324 34 H 1.082042 2.111934 3.397449 3.859317 3.429717 35 H 3.308401 2.183999 1.088598 2.160289 3.326852 36 H 3.478511 4.389705 4.380084 3.703758 2.710572 37 H 5.578367 6.372509 7.184018 7.592894 7.136258 38 H 7.267371 7.897199 8.411177 8.766371 8.440128 39 H 9.239970 9.677521 9.946960 10.301774 10.149785 40 H 8.149526 8.314456 7.949871 7.997588 8.087901 41 H 5.790870 6.124788 5.892694 5.867801 5.777436 42 H 4.306615 5.248783 5.273360 4.272656 2.967532 43 H 4.679048 5.877252 6.294618 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721360 3.029045 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491333 5.521347 4.950597 3.765263 2.421938 30 C 5.131744 4.136490 3.768436 2.486132 1.399973 31 C 8.829005 7.727454 6.621138 5.705849 4.230073 32 H 6.300760 7.323045 9.049692 9.458544 10.885549 33 H 5.007844 6.460127 8.795760 8.607194 9.783363 34 H 2.958770 3.073033 4.309338 4.679930 6.007703 35 H 4.901595 5.297812 6.721000 6.270064 6.935899 36 H 1.085128 2.129155 4.479519 3.911478 4.949057 37 H 4.931959 3.482944 1.080086 2.211125 2.943510 38 H 6.288576 4.840790 2.737955 2.738087 2.162528 39 H 8.220291 6.865580 5.071767 4.653483 3.404588 40 H 6.952176 6.157071 5.889967 4.632744 3.404698 41 H 4.482506 3.743046 4.034689 2.678468 2.147337 42 H 2.758339 4.153778 6.486899 6.217214 7.368745 43 H 3.079319 4.114849 6.092302 6.150180 7.437985 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916817 13.233458 13.607446 12.724206 11.350959 33 H 11.054335 12.178784 12.173433 11.038289 9.790391 34 H 6.978909 8.239963 8.644969 7.892807 6.566271 35 H 8.115219 8.935460 8.728575 7.652082 6.682365 36 H 6.252247 7.321422 7.322271 6.251603 4.964212 37 H 2.923184 4.253366 5.283252 5.303828 4.304287 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610636 9.731569 9.776924 8.708658 7.441611 43 H 8.506149 9.732158 10.013829 9.130656 7.814670 31 32 33 34 35 31 C 0.000000 32 H 15.015949 0.000000 33 H 13.462118 4.166288 0.000000 34 H 10.032645 5.508588 6.080859 0.000000 35 H 9.832959 7.932002 7.018417 4.190830 0.000000 36 H 8.640091 6.871126 4.871158 3.968231 5.152899 37 H 6.623096 9.745349 9.773922 5.012575 7.523082 38 H 4.583196 11.782327 11.260480 6.919317 8.556550 39 H 2.675307 14.049694 13.151007 9.044150 9.888484 40 H 2.676166 13.188665 11.224769 8.475791 7.744403 41 H 4.596527 10.717825 8.918637 6.129829 5.927981 42 H 11.084914 5.195143 2.573225 4.783076 6.261051 43 H 11.377285 4.811197 3.529838 4.756752 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590241 2.280102 0.000000 39 H 8.311045 4.707120 2.454275 0.000000 40 H 6.582361 6.321492 4.956177 4.302434 0.000000 41 H 4.185643 4.775813 4.295743 4.955198 2.475998 42 H 2.492353 7.493155 8.823836 10.686758 8.987091 43 H 3.221967 6.970017 8.510239 10.583703 9.587274 41 42 43 41 H 0.000000 42 H 6.647866 0.000000 43 H 7.215505 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252939 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3145310125 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2804000334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3250 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2487 1679. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001633 -0.000000309 0.000000091 2 9 -0.000000188 -0.000002512 -0.000000208 3 9 -0.000001315 0.000001148 0.000000022 4 8 0.000001509 0.000000646 0.000000100 5 1 0.000001736 0.000000645 0.000000203 6 7 0.000000304 0.000001999 0.000000158 7 7 0.000001496 0.000001174 0.000000196 8 7 0.000000612 0.000001855 0.000000140 9 7 0.000000041 -0.000000006 0.000000001 10 7 -0.000001713 -0.000001513 -0.000000246 11 6 0.000001238 0.000001444 0.000000223 12 6 -0.000000132 0.000002230 0.000000063 13 6 0.000000437 0.000001923 0.000000163 14 6 0.000000527 0.000000793 0.000000179 15 6 -0.000000303 0.000000193 -0.000000094 16 6 0.000000177 -0.000000896 0.000000001 17 6 -0.000000396 -0.000001561 -0.000000121 18 6 -0.000001591 -0.000001488 -0.000000216 19 6 -0.000001800 -0.000000307 -0.000000184 20 6 -0.000001211 0.000000031 0.000000003 21 6 0.000000122 0.000000645 0.000000016 22 6 0.000000479 0.000000167 0.000000058 23 6 0.000001391 -0.000000727 0.000000036 24 6 0.000000519 -0.000000453 0.000000010 25 6 0.000000022 -0.000000700 -0.000000044 26 6 0.000000571 -0.000001062 -0.000000056 27 6 0.000000081 -0.000001364 -0.000000080 28 6 -0.000000852 -0.000001127 -0.000000208 29 6 -0.000001356 -0.000000684 -0.000000224 30 6 -0.000000959 -0.000000569 -0.000000116 31 6 -0.000001411 -0.000001274 -0.000000031 32 1 0.000001731 0.000001118 0.000000228 33 1 -0.000000721 0.000002534 0.000000141 34 1 0.000000911 -0.000001004 -0.000000007 35 1 -0.000001967 -0.000002010 -0.000000325 36 1 -0.000000528 0.000001104 0.000000035 37 1 0.000001961 -0.000001075 0.000000054 38 1 0.000001323 -0.000001089 0.000000021 39 1 0.000000520 -0.000001499 -0.000000067 40 1 -0.000002179 -0.000000678 -0.000000189 41 1 -0.000001376 -0.000000307 -0.000000094 42 1 -0.000000293 0.000002182 0.000000131 43 1 0.000000950 0.000002386 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002534 RMS 0.000001006 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 0.000000076 Search for a local minimum. Step number 94 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 94 DE= 5.46D-12 DEPred=-8.30D-12 R=-6.57D-01 Trust test=-6.57D-01 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00139 0.00165 0.00313 0.00912 0.01119 Eigenvalues --- 0.01234 0.01471 0.01514 0.01590 0.01806 Eigenvalues --- 0.01882 0.01925 0.01951 0.02061 0.02094 Eigenvalues --- 0.02099 0.02146 0.02153 0.02163 0.02197 Eigenvalues --- 0.02204 0.02213 0.02226 0.02259 0.02365 Eigenvalues --- 0.02463 0.02512 0.02538 0.02608 0.02710 Eigenvalues --- 0.02790 0.03343 0.04832 0.05246 0.05503 Eigenvalues --- 0.05755 0.05952 0.06578 0.07097 0.07338 Eigenvalues --- 0.07669 0.08300 0.09128 0.10157 0.12228 Eigenvalues --- 0.12948 0.15062 0.15834 0.15904 0.15963 Eigenvalues --- 0.16001 0.16004 0.16011 0.16046 0.16122 Eigenvalues --- 0.16817 0.17814 0.18708 0.20342 0.20823 Eigenvalues --- 0.22027 0.22712 0.22881 0.22983 0.23860 Eigenvalues --- 0.23906 0.24391 0.24518 0.24702 0.24967 Eigenvalues --- 0.25013 0.25339 0.25456 0.26010 0.27995 Eigenvalues --- 0.29165 0.29871 0.30467 0.30808 0.32293 Eigenvalues --- 0.33123 0.33285 0.34353 0.34751 0.34992 Eigenvalues --- 0.35116 0.35174 0.35255 0.35347 0.35419 Eigenvalues --- 0.35433 0.35457 0.35579 0.35683 0.35797 Eigenvalues --- 0.35996 0.36125 0.36644 0.40520 0.41304 Eigenvalues --- 0.42269 0.42546 0.44491 0.45831 0.46658 Eigenvalues --- 0.46736 0.47910 0.48543 0.48970 0.50558 Eigenvalues --- 0.50726 0.51190 0.52115 0.52690 0.53354 Eigenvalues --- 0.55266 0.56714 0.56925 0.58223 0.61404 Eigenvalues --- 0.64694 0.67363 1.28489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.29203745D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34199 0.65801 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 -0.00000 -0.00000 3.29274 R2 3.23981 0.00000 -0.00000 0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 0.00000 0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 -0.00000 0.00000 0.00000 2.74567 R13 2.45961 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0.00000 -0.00001 -0.00001 0.02157 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12041 -0.00000 -0.00000 -0.00001 -0.00001 -3.12042 D93 3.13435 0.00000 -0.00000 0.00000 0.00000 3.13435 D94 -0.00617 0.00000 -0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 -0.00000 0.00000 0.00000 3.13582 D97 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000531 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-5.372433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707944 5.250813 7.303152 2 9 0 -1.091596 8.017349 3.884981 3 9 0 3.926268 9.708402 4.030377 4 8 0 3.114454 5.636653 4.849367 5 1 0 3.289090 5.419104 3.912041 6 7 0 5.231427 7.470078 0.931346 7 7 0 4.367709 6.040629 2.442281 8 7 0 4.965593 7.083350 3.067045 9 7 0 2.060476 7.508376 8.471421 10 7 0 -0.517212 9.401872 15.386008 11 6 0 4.551101 6.321890 1.164660 12 6 0 5.469535 7.922571 2.151339 13 6 0 4.957390 7.164413 4.517706 14 6 0 3.556713 6.923863 5.050529 15 6 0 2.444166 8.031706 4.946839 16 6 0 1.085401 7.559495 4.605638 17 6 0 0.142458 8.435522 4.209526 18 6 0 0.382999 9.854946 4.363764 19 6 0 1.671952 10.260644 4.334167 20 6 0 2.684616 9.396680 4.460412 21 6 0 3.107208 7.546373 6.302333 22 6 0 2.326177 6.878769 7.363683 23 6 0 1.051589 5.472505 8.871378 24 6 0 1.337684 6.723981 9.342311 25 6 0 0.940405 7.282712 10.649343 26 6 0 0.404690 6.470893 11.657027 27 6 0 0.025945 7.010881 12.875451 28 6 0 0.185335 8.382393 13.105180 29 6 0 0.726020 9.203120 12.109431 30 6 0 1.099167 8.652035 10.893624 31 6 0 -0.203178 8.946322 14.366619 32 1 0 4.181206 5.675164 0.382481 33 1 0 5.988409 8.832261 2.413418 34 1 0 0.853051 6.506275 4.692564 35 1 0 -0.451675 10.488683 4.658290 36 1 0 3.749212 8.320901 6.709075 37 1 0 0.490731 4.681500 9.347126 38 1 0 0.289659 5.404159 11.500284 39 1 0 -0.386597 6.375186 13.650456 40 1 0 0.850075 10.264877 12.289618 41 1 0 1.518336 9.281348 10.117831 42 1 0 5.348555 8.135775 4.806529 43 1 0 5.602511 6.381528 4.924348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212969 0.000000 3 F 5.958365 5.297146 0.000000 4 O 2.854505 4.928348 4.231894 0.000000 5 H 3.745394 5.093332 4.337981 0.977961 0.000000 6 N 7.611831 7.000291 4.039496 4.816006 4.106544 7 N 5.596984 5.982711 4.021129 2.743704 1.926112 8 N 5.649342 6.183116 2.983137 2.948953 2.508863 9 N 2.566267 5.588385 5.295674 4.211115 5.163574 10 N 9.354955 11.598296 12.197903 11.763786 12.728013 11 C 6.849221 6.489588 4.480091 4.013798 3.155281 12 C 6.915853 6.786968 3.016894 4.248669 3.757892 13 C 4.688227 6.141504 2.787935 2.416706 2.489209 14 C 3.360260 4.915383 2.988468 1.375852 1.905801 15 C 3.718548 3.691797 2.418230 2.488989 2.934347 16 C 3.604740 2.338439 3.608220 2.806026 3.149380 17 C 4.707828 1.342792 3.996189 4.132291 4.369047 18 C 5.620812 2.404252 3.561935 5.048828 5.322229 19 C 5.823623 3.587665 2.340769 4.871093 5.121898 20 C 5.120866 4.061213 1.350482 3.804451 4.060445 21 C 2.868654 4.867789 3.241452 2.399623 3.204973 22 C 1.742445 5.007885 4.655968 2.913076 3.869322 23 C 1.714434 5.994467 7.045701 4.523155 5.440983 24 C 2.542733 6.112009 6.619983 4.952347 5.915956 25 C 3.989326 7.101079 7.655720 6.409033 7.374320 26 C 4.705667 8.064435 9.002709 7.374483 8.331317 27 C 6.080912 9.115396 10.036158 8.708927 9.670812 28 C 6.766732 9.315358 9.904793 9.180265 10.145353 29 C 6.299621 8.505960 8.704482 8.434028 9.385377 30 C 4.983013 7.370438 7.497504 7.048897 7.999382 31 C 8.197668 10.560163 11.156657 10.608425 11.573047 32 H 7.361575 6.749502 5.444185 4.592659 3.649552 33 H 7.420151 7.277091 2.763079 4.940180 4.602373 34 H 3.020297 2.591754 4.487401 2.427916 2.779469 35 H 6.252562 2.667395 4.491046 6.024614 6.344355 36 H 3.734320 5.612582 3.021908 3.326653 4.056543 37 H 2.446131 6.592926 8.083345 5.293965 6.157518 38 H 4.432941 8.168811 9.356866 7.229676 8.159549 39 H 6.777875 9.927650 11.056991 9.500629 10.452823 40 H 7.123315 8.914000 8.831064 9.050149 9.980687 41 H 4.919714 6.874436 6.560305 6.602129 7.520926 42 H 5.273535 6.506829 2.257979 3.352410 3.524458 43 H 4.701582 6.969022 3.831066 2.598248 2.702396 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179799 6.620282 6.150417 0.000000 10 N 15.675329 14.237293 13.681870 7.618485 0.000000 11 C 1.354849 1.321006 2.090621 7.810232 15.408467 12 C 1.322811 2.200085 1.340435 7.192820 14.600888 13 C 3.609778 2.432695 1.452947 4.913480 12.373257 14 C 4.480032 2.870676 2.438153 3.779270 11.382421 15 C 4.920206 3.733258 3.284905 3.583821 10.937247 16 C 5.540572 4.214335 4.201176 3.987187 11.053466 17 C 6.129938 5.168309 5.137730 4.764676 11.237560 18 C 6.401277 5.841151 5.510300 5.019279 11.068221 19 C 5.660063 5.353025 4.748566 4.984255 11.299253 20 C 4.759448 4.262480 3.534944 4.476989 11.385095 21 C 5.776298 4.330835 3.759664 2.408741 9.954520 22 C 7.082731 5.393564 5.046728 1.301571 8.877422 23 C 9.192685 7.256219 7.183630 2.307075 7.767977 24 C 9.298507 7.566931 7.257399 1.377009 6.865713 25 C 10.624849 8.980259 8.586799 2.459436 5.389943 26 C 11.804066 10.040030 9.744985 3.737123 4.831753 27 C 13.037237 11.342106 10.982268 4.876710 3.509238 28 C 13.209753 11.690746 11.193862 5.074621 2.595204 29 C 12.175865 10.803566 10.209415 4.229426 3.510141 30 C 10.849865 9.430165 8.869350 2.845898 4.832852 31 C 14.567800 13.096790 12.564523 6.476510 1.159869 32 H 2.150799 2.100267 3.131315 8.560906 16.157639 33 H 2.150605 3.228113 2.128866 7.340349 14.523624 34 H 5.851995 4.199218 4.459634 4.091679 11.162968 35 H 7.436378 6.922597 6.593569 5.452807 10.782829 36 H 6.025197 4.877265 4.034290 2.572526 9.729340 37 H 10.053641 8.034618 8.076676 3.349953 7.730845 38 H 11.848693 9.954045 9.787929 4.091153 5.633081 39 H 13.947643 12.179432 11.880910 5.839066 3.491422 40 H 12.490696 11.277769 10.588459 4.862304 3.493119 41 H 10.072698 8.805411 8.150360 2.479518 5.649042 42 H 3.933690 3.307774 2.068831 4.963519 12.162878 43 H 4.155323 2.793135 2.085136 5.137852 12.490790 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056003 3.614085 1.517782 0.000000 15 C 4.654839 4.120629 2.693074 1.573476 0.000000 16 C 5.038162 5.037463 3.893086 2.590239 1.478393 17 C 5.759755 5.733846 4.989415 3.827471 2.450420 18 C 6.331653 5.873819 5.309211 4.374398 2.812933 19 C 5.817995 4.965174 4.518234 3.898668 2.437180 20 C 4.878532 3.906480 3.186189 2.687678 1.468870 21 C 5.475387 4.790914 2.598838 1.468531 1.585098 22 C 6.609711 6.175657 3.886446 2.620483 2.680358 23 C 8.506559 8.407139 6.088703 4.793847 4.887821 24 C 8.795551 8.379671 6.047568 4.835642 4.717481 25 C 10.194092 9.650829 7.331244 6.190359 5.944816 26 C 11.282938 10.868216 8.495761 7.333910 7.184861 27 C 12.573559 12.061112 9.705392 8.585063 8.351813 28 C 12.879503 12.170490 9.899530 8.852734 8.472534 29 C 11.946579 11.104248 8.927212 7.939516 7.458348 30 C 10.582919 9.801008 7.599423 6.570225 6.128465 31 C 14.275243 13.507065 11.260895 10.247763 9.827371 32 H 1.080222 3.136796 4.463228 4.872362 5.422542 33 H 3.150749 1.079561 2.876238 4.063187 4.429533 34 H 5.114263 5.456706 4.160447 2.759041 2.218838 35 H 7.388868 6.923182 6.350474 5.378565 3.808660 36 H 5.948076 4.887855 2.756675 2.177050 2.211844 37 H 9.280638 9.331258 7.031301 5.734908 5.865349 38 H 11.217274 10.980723 8.581527 7.387995 7.381974 39 H 13.426795 12.996860 10.610759 9.476786 9.301088 40 H 12.369698 11.384661 9.321241 8.419778 7.838660 41 H 9.905318 8.995734 6.904340 5.948971 5.399808 42 H 4.146001 2.666482 1.086265 2.176917 2.909638 43 H 3.904392 3.175228 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384524 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639441 3.736331 4.063112 3.647041 2.644786 22 C 3.099955 4.140147 4.651138 4.587272 3.859707 23 C 4.749022 5.598112 6.322293 6.625513 6.125565 24 C 4.816410 5.541067 5.958212 6.140133 5.726298 25 C 6.051776 6.590670 6.814366 7.020305 6.768604 26 C 7.167322 7.706738 8.040147 8.342209 8.096268 27 C 8.355432 8.783020 8.981370 9.285679 9.141852 28 C 8.586588 8.895916 8.866782 9.092223 9.055783 29 C 7.690095 7.958533 7.780610 7.903662 7.898168 30 C 6.382210 6.755689 6.678245 6.778066 6.667410 31 C 9.942861 10.175801 10.061129 10.290464 10.328365 32 H 5.565048 6.211065 6.909962 6.552771 5.720051 33 H 5.519533 6.128502 6.022488 4.935722 3.927315 34 H 1.082042 2.111933 3.397449 3.859318 3.429717 35 H 3.308401 2.183999 1.088598 2.160289 3.326852 36 H 3.478516 4.389710 4.380087 3.703754 2.710562 37 H 5.578368 6.372512 7.184013 7.592884 7.136247 38 H 7.267380 7.897214 8.411191 8.766380 8.440132 39 H 9.240027 9.677606 9.947043 10.301828 10.149812 40 H 8.149725 8.314755 7.950180 7.997794 8.088002 41 H 5.791069 6.125074 5.892987 5.867997 5.777534 42 H 4.306616 5.248781 5.273362 4.272659 2.967533 43 H 4.679045 5.877248 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477216 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612342 2.217217 1.367415 0.000000 25 C 4.864262 3.588746 2.539758 1.475920 0.000000 26 C 6.093686 4.721364 3.029042 2.508474 1.400524 27 C 7.279205 5.973953 4.410346 3.779689 2.421919 28 C 7.450839 6.309428 5.209887 4.270529 2.794739 29 C 6.491322 5.521344 4.950603 3.765264 2.421938 30 C 5.131732 4.136486 3.768442 2.486132 1.399973 31 C 8.829000 7.727454 6.621142 5.705850 4.230074 32 H 6.300757 7.323044 9.049693 9.458551 10.885561 33 H 5.007842 6.460123 8.795761 8.607186 9.783348 34 H 2.958781 3.073065 4.309360 4.680001 6.007803 35 H 4.901603 5.297839 6.721009 6.270154 6.936054 36 H 1.085128 2.129152 4.479519 3.911465 4.949035 37 H 4.931958 3.482944 1.080086 2.211127 2.943514 38 H 6.288590 4.840800 2.737947 2.738089 2.162529 39 H 8.220296 6.865585 5.071765 4.653484 3.404588 40 H 6.952158 6.157065 5.889975 4.632744 3.404698 41 H 4.482486 3.743037 4.034698 2.678468 2.147337 42 H 2.758343 4.153777 6.486904 6.217199 7.368716 43 H 3.079325 4.114847 6.092312 6.150157 7.437939 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425449 1.399089 0.000000 30 C 2.412978 2.787980 2.408065 1.386045 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916822 13.233467 13.607466 12.724234 11.350984 33 H 11.054333 12.178774 12.173406 11.038249 9.790355 34 H 6.978970 8.240047 8.645101 7.892973 6.566430 35 H 8.115314 8.935601 8.728814 7.652394 6.682647 36 H 6.252247 7.321412 7.322238 6.251547 4.964155 37 H 2.923179 4.253366 5.283261 5.303842 4.304300 38 H 1.084307 2.131240 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872060 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871268 3.392531 2.144843 1.083324 42 H 8.610630 9.731550 9.776874 8.708583 7.441542 43 H 8.506133 9.732123 10.013754 9.130551 7.814574 31 32 33 34 35 31 C 0.000000 32 H 15.015972 0.000000 33 H 13.462087 4.166288 0.000000 34 H 10.032786 5.508555 6.080840 0.000000 35 H 9.833224 7.931966 7.018394 4.190830 0.000000 36 H 8.640054 6.871123 4.871156 3.968240 5.152906 37 H 6.623106 9.745349 9.773924 5.012586 7.523076 38 H 4.583196 11.782322 11.260496 6.919329 8.556567 39 H 2.675308 14.049698 13.151006 9.044210 9.888587 40 H 2.676165 13.188700 11.224714 8.475985 7.744793 41 H 4.596526 10.717858 8.918588 6.130021 5.928338 42 H 11.084857 5.195143 2.573225 4.783076 6.261056 43 H 11.377200 4.811197 3.529841 4.756749 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590264 2.280078 0.000000 39 H 8.311047 4.707115 2.454273 0.000000 40 H 6.582287 6.321509 4.956177 4.302433 0.000000 41 H 4.185557 4.775831 4.295744 4.955198 2.475997 42 H 2.492358 7.493163 8.823860 10.686753 8.986992 43 H 3.221977 6.970033 8.510263 10.583687 9.587140 41 42 43 41 H 0.000000 42 H 6.647770 0.000000 43 H 7.215380 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252906 0.0642907 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3122215554 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2780906344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000007 -0.000017 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3202. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2300 1546. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1803 1311. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001692 -0.000000403 0.000000171 2 9 -0.000000140 -0.000002440 -0.000000197 3 9 -0.000001010 0.000001329 -0.000000197 4 8 0.000001667 0.000000893 -0.000000074 5 1 0.000001771 0.000000594 0.000000326 6 7 0.000000502 0.000001996 0.000000271 7 7 0.000001291 0.000001254 -0.000000010 8 7 0.000000700 0.000001998 0.000000347 9 7 -0.000000073 0.000000051 -0.000000207 10 7 -0.000001761 -0.000001466 -0.000000147 11 6 0.000001069 0.000001263 0.000000243 12 6 -0.000000066 0.000002277 -0.000000113 13 6 0.000000550 0.000002066 0.000000191 14 6 -0.000000194 0.000000087 0.000000256 15 6 -0.000000064 0.000000527 -0.000000109 16 6 0.000000127 -0.000000787 -0.000000001 17 6 -0.000000401 -0.000001941 -0.000000093 18 6 -0.000001428 -0.000001150 -0.000000068 19 6 -0.000002001 -0.000000227 -0.000000214 20 6 -0.000001633 -0.000000348 0.000000055 21 6 0.000000650 0.000000809 -0.000000219 22 6 0.000000308 0.000000273 0.000000172 23 6 0.000001511 -0.000000829 0.000000017 24 6 0.000000434 -0.000000480 0.000000018 25 6 0.000000021 -0.000000756 -0.000000010 26 6 0.000000585 -0.000001117 -0.000000083 27 6 0.000000100 -0.000001285 0.000000022 28 6 -0.000000875 -0.000001097 -0.000000153 29 6 -0.000001410 -0.000000640 -0.000000204 30 6 -0.000000981 -0.000000515 -0.000000058 31 6 -0.000001323 -0.000001406 -0.000000299 32 1 0.000001698 0.000001121 0.000000244 33 1 -0.000000672 0.000002484 0.000000218 34 1 0.000000941 -0.000000964 0.000000004 35 1 -0.000001961 -0.000002085 -0.000000329 36 1 -0.000000492 0.000001011 0.000000160 37 1 0.000001941 -0.000001041 0.000000089 38 1 0.000001367 -0.000001076 0.000000039 39 1 0.000000559 -0.000001500 -0.000000082 40 1 -0.000002229 -0.000000710 -0.000000221 41 1 -0.000001415 -0.000000303 -0.000000119 42 1 -0.000000298 0.000002149 0.000000139 43 1 0.000000942 0.000002385 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002484 RMS 0.000001020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000081 Search for a local minimum. Step number 95 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 95 DE= -2.86D-11 DEPred=-5.37D-11 R= 5.33D-01 Trust test= 5.33D-01 RLast= 2.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00173 0.00214 0.00265 0.00919 0.01111 Eigenvalues --- 0.01208 0.01494 0.01512 0.01580 0.01806 Eigenvalues --- 0.01883 0.01926 0.01967 0.02055 0.02091 Eigenvalues --- 0.02099 0.02147 0.02154 0.02163 0.02197 Eigenvalues --- 0.02204 0.02213 0.02227 0.02257 0.02365 Eigenvalues --- 0.02466 0.02532 0.02539 0.02602 0.02710 Eigenvalues --- 0.02843 0.03339 0.04722 0.05270 0.05474 Eigenvalues --- 0.05731 0.05944 0.06560 0.06921 0.07325 Eigenvalues --- 0.07634 0.08295 0.09082 0.10053 0.12203 Eigenvalues --- 0.13079 0.14827 0.15813 0.15892 0.15958 Eigenvalues --- 0.16001 0.16004 0.16011 0.16047 0.16123 Eigenvalues --- 0.16719 0.17790 0.18772 0.20334 0.20828 Eigenvalues --- 0.22033 0.22461 0.22877 0.22975 0.23851 Eigenvalues --- 0.23950 0.24404 0.24520 0.24671 0.24956 Eigenvalues --- 0.25015 0.25243 0.25462 0.26008 0.28028 Eigenvalues --- 0.29216 0.29906 0.30543 0.30640 0.32333 Eigenvalues --- 0.33159 0.33406 0.34352 0.34761 0.34995 Eigenvalues --- 0.35093 0.35164 0.35255 0.35348 0.35419 Eigenvalues --- 0.35434 0.35454 0.35617 0.35695 0.35797 Eigenvalues --- 0.35997 0.36161 0.36652 0.40568 0.41266 Eigenvalues --- 0.42250 0.42548 0.44439 0.45824 0.46652 Eigenvalues --- 0.46677 0.47909 0.48555 0.48985 0.50560 Eigenvalues --- 0.50661 0.51283 0.52162 0.52562 0.53353 Eigenvalues --- 0.55412 0.56759 0.56932 0.58204 0.61490 Eigenvalues --- 0.64667 0.67617 1.28428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.07651904D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49770 0.50230 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 -0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00001 0.00001 2.97345 R22 2.77512 -0.00000 -0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79375 R24 2.77576 -0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 -0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 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0.00882 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12042 0.00000 0.00000 0.00000 0.00001 -3.12041 D93 3.13435 -0.00000 -0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 -0.00000 -0.00000 -0.00000 -0.00685 D96 3.13582 0.00000 -0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 0.00000 -0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 -0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 0.00000 3.14153 D108 -0.00179 -0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000374 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-5.795424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708016 5.250778 7.303174 2 9 0 -1.091582 8.017434 3.885076 3 9 0 3.926320 9.708397 4.030416 4 8 0 3.114440 5.636646 4.849349 5 1 0 3.289075 5.419098 3.912022 6 7 0 5.231346 7.470081 0.931314 7 7 0 4.367694 6.040601 2.442257 8 7 0 4.965576 7.083327 3.067016 9 7 0 2.060501 7.508362 8.471420 10 7 0 -0.517326 9.401898 15.385946 11 6 0 4.551047 6.321878 1.164634 12 6 0 5.469477 7.922567 2.151305 13 6 0 4.957399 7.164377 4.517677 14 6 0 3.556726 6.923843 5.050523 15 6 0 2.444200 8.031714 4.946868 16 6 0 1.085420 7.559532 4.605690 17 6 0 0.142487 8.435580 4.209601 18 6 0 0.383056 9.854998 4.363846 19 6 0 1.672017 10.260676 4.334233 20 6 0 2.684665 9.396688 4.460456 21 6 0 3.107258 7.546345 6.302342 22 6 0 2.326222 6.878745 7.363692 23 6 0 1.051643 5.472478 8.871393 24 6 0 1.337712 6.723966 9.342312 25 6 0 0.940407 7.282706 10.649331 26 6 0 0.404759 6.470877 11.657043 27 6 0 0.025984 7.010874 12.875455 28 6 0 0.185278 8.382404 13.105142 29 6 0 0.725897 9.203141 12.109365 30 6 0 1.099075 8.652047 10.893572 31 6 0 -0.203267 8.946342 14.366568 32 1 0 4.181143 5.675153 0.382458 33 1 0 5.988342 8.832263 2.413380 34 1 0 0.853051 6.506316 4.692615 35 1 0 -0.451602 10.488747 4.658384 36 1 0 3.749285 8.320854 6.709084 37 1 0 0.490789 4.681474 9.347144 38 1 0 0.289807 5.404130 11.500332 39 1 0 -0.386505 6.375171 13.650482 40 1 0 0.849877 10.264912 12.289521 41 1 0 1.518194 9.281367 10.117758 42 1 0 5.348585 8.135729 4.806504 43 1 0 5.602514 6.381477 4.924300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213015 0.000000 3 F 5.958371 5.297152 0.000000 4 O 2.854502 4.928345 4.231897 0.000000 5 H 3.745397 5.093352 4.337993 0.977960 0.000000 6 N 7.611818 7.000266 4.039503 4.815991 4.106528 7 N 5.596984 5.982749 4.021167 2.743705 1.926109 8 N 5.649334 6.183117 2.983150 2.948949 2.508854 9 N 2.566267 5.588321 5.295653 4.211117 5.163577 10 N 9.354952 11.598126 12.197868 11.763789 12.728013 11 C 6.849216 6.489605 4.480123 4.013790 3.155270 12 C 6.915837 6.786932 3.016882 4.248655 3.757876 13 C 4.688214 6.141503 2.787935 2.416706 2.489201 14 C 3.360255 4.915382 2.988470 1.375851 1.905802 15 C 3.718568 3.691796 2.418229 2.488992 2.934363 16 C 3.604773 2.338439 3.608223 2.806026 3.149402 17 C 4.707870 1.342792 3.996193 4.132289 4.369067 18 C 5.620855 2.404251 3.561935 5.048827 5.322246 19 C 5.823657 3.587667 2.340769 4.871096 5.121916 20 C 5.120885 4.061212 1.350483 3.804453 4.060458 21 C 2.868653 4.867788 3.241447 2.399623 3.204976 22 C 1.742446 5.007871 4.655961 2.913077 3.869326 23 C 1.714434 5.994462 7.045696 4.523153 5.440984 24 C 2.542733 6.111952 6.619967 4.952347 5.915957 25 C 3.989325 7.100983 7.655697 6.409035 7.374321 26 C 4.705666 8.064388 9.002687 7.374484 8.331319 27 C 6.080911 9.115319 10.036133 8.708929 9.670814 28 C 6.766730 9.315213 9.904761 9.180267 10.145353 29 C 6.299619 8.505767 8.704447 8.434030 9.385377 30 C 4.983010 7.370260 7.497472 7.048898 7.999381 31 C 8.197665 10.560003 11.156623 10.608427 11.573048 32 H 7.361574 6.749536 5.444225 4.592652 3.649544 33 H 7.420129 7.277029 2.763033 4.940164 4.602355 34 H 3.020325 2.591755 4.487406 2.427915 2.779493 35 H 6.252614 2.667390 4.491046 6.024617 6.344374 36 H 3.734312 5.612582 3.021900 3.326652 4.056543 37 H 2.446132 6.592929 8.083342 5.293964 6.157520 38 H 4.432941 8.168826 9.356847 7.229675 8.159552 39 H 6.777875 9.927604 11.056967 9.500630 10.452826 40 H 7.123313 8.913760 8.831026 9.050152 9.980686 41 H 4.919711 6.874211 6.560271 6.602130 7.520924 42 H 5.273523 6.506826 2.257972 3.352410 3.524452 43 H 4.701558 6.969022 3.831064 2.598250 2.702384 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179787 6.620293 6.150423 0.000000 10 N 15.675316 14.237304 13.681887 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408460 12 C 1.322811 2.200085 1.340435 7.192811 14.600889 13 C 3.609779 2.432693 1.452947 4.913494 12.373293 14 C 4.480024 2.870686 2.438154 3.779271 11.382426 15 C 4.920192 3.733288 3.284908 3.583795 10.937202 16 C 5.540555 4.214371 4.201179 3.987137 11.053371 17 C 6.129914 5.168347 5.137731 4.764620 11.237428 18 C 6.401251 5.841187 5.510301 5.019231 11.068093 19 C 5.660044 5.353063 4.748570 4.984222 11.299163 20 C 4.759437 4.262515 3.534950 4.476962 11.385039 21 C 5.776288 4.330846 3.759663 2.408743 9.954524 22 C 7.082719 5.393572 5.046728 1.301571 8.877422 23 C 9.192670 7.256221 7.183627 2.307075 7.767973 24 C 9.298493 7.566938 7.257402 1.377009 6.865712 25 C 10.624835 8.980267 8.586806 2.459437 5.389943 26 C 11.804051 10.040034 9.744984 3.737118 4.831753 27 C 13.037222 11.342112 10.982272 4.876708 3.509237 28 C 13.209740 11.690756 11.193874 5.074622 2.595205 29 C 12.175853 10.803579 10.209435 4.229431 3.510141 30 C 10.849852 9.430178 8.869368 2.845905 4.832852 31 C 14.567787 13.096802 12.564539 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560904 16.157626 33 H 2.150605 3.228113 2.128866 7.340333 14.523624 34 H 5.851982 4.199252 4.459638 4.091625 11.162870 35 H 7.436350 6.922633 6.593570 5.452761 10.782678 36 H 6.025193 4.877274 4.034291 2.572540 9.729365 37 H 10.053627 8.034618 8.076672 3.349953 7.730836 38 H 11.848676 9.954044 9.787918 4.091144 5.633081 39 H 13.947628 12.179436 11.880909 5.839062 3.491421 40 H 12.490685 11.277786 10.588487 4.862311 3.493120 41 H 10.072686 8.805426 8.150385 2.479530 5.649042 42 H 3.933692 3.307775 2.068832 4.963537 12.162923 43 H 4.155329 2.793119 2.085135 5.137878 12.490854 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056004 3.614074 1.517783 0.000000 15 C 4.654851 4.120605 2.693074 1.573479 0.000000 16 C 5.038177 5.037436 3.893086 2.590238 1.478391 17 C 5.759771 5.733811 4.989414 3.827471 2.450419 18 C 6.331669 5.873781 5.309210 4.374400 2.812933 19 C 5.818015 4.965142 4.518236 3.898674 2.437183 20 C 4.878553 3.906455 3.186190 2.687682 1.468869 21 C 5.475390 4.790900 2.598836 1.468530 1.585099 22 C 6.609710 6.175645 3.886448 2.620482 2.680354 23 C 8.506553 8.407126 6.088702 4.793845 4.887821 24 C 8.795545 8.379660 6.047578 4.835641 4.717462 25 C 10.194086 9.650821 7.331263 6.190360 5.944787 26 C 11.282932 10.868203 8.495765 7.333907 7.184844 27 C 12.573553 12.061102 9.705404 8.585061 8.351789 28 C 12.879497 12.170487 9.899560 8.852737 8.472493 29 C 11.946572 11.104250 8.927256 7.939524 7.458295 30 C 10.582912 9.801009 7.599465 6.570232 6.128414 31 C 14.275236 13.507064 11.260929 10.247767 9.827328 32 H 1.080222 3.136796 4.463227 4.872366 5.422563 33 H 3.150749 1.079561 2.876239 4.063169 4.429490 34 H 5.114278 5.456685 4.160447 2.759038 2.218837 35 H 7.388883 6.923143 6.350475 5.378570 3.808662 36 H 5.948080 4.887847 2.756673 2.177049 2.211845 37 H 9.280630 9.331244 7.031299 5.734906 5.865352 38 H 11.217268 10.980702 8.581513 7.387985 7.381971 39 H 13.426789 12.996847 10.610763 9.476783 9.301071 40 H 12.369692 11.384669 9.321299 8.419790 7.838596 41 H 9.905311 8.995740 6.904396 5.948983 5.399743 42 H 4.146003 2.666483 1.086265 2.176917 2.909635 43 H 3.904385 3.175241 1.092908 2.120222 3.563529 16 17 18 19 20 16 C 0.000000 17 C 1.346652 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777403 2.384527 1.351618 0.000000 20 C 2.440045 2.729345 2.348783 1.337110 0.000000 21 C 2.639438 3.736331 4.063117 3.647049 2.644787 22 C 3.099941 4.140136 4.651135 4.587272 3.859702 23 C 4.749016 5.598110 6.322299 6.625521 6.125565 24 C 4.816369 5.541021 5.958176 6.140109 5.726277 25 C 6.051715 6.590593 6.814298 7.020258 6.768570 26 C 7.167290 7.706701 8.040117 8.342186 8.096247 27 C 8.355384 8.782959 8.981316 9.285640 9.141822 28 C 8.586504 8.895802 8.866674 9.092147 9.055733 29 C 7.689983 7.958378 7.780458 7.903556 7.898104 30 C 6.382102 6.755544 6.678105 6.777970 6.667351 31 C 9.942770 10.175676 10.061008 10.290379 10.328312 32 H 5.565077 6.211097 6.909994 6.552806 5.720082 33 H 5.519485 6.128441 6.022419 4.935656 3.927260 34 H 1.082042 2.111934 3.397448 3.859321 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326851 36 H 3.478513 4.389712 4.380095 3.703764 2.710566 37 H 5.578368 6.372517 7.184025 7.592896 7.136250 38 H 7.267382 7.897224 8.411204 8.766386 8.440126 39 H 9.239996 9.677569 9.947011 10.301804 10.149790 40 H 8.149590 8.314563 7.949986 7.997658 8.087924 41 H 5.790932 6.124886 5.892800 5.867867 5.777458 42 H 4.306612 5.248778 5.273359 4.272657 2.967531 43 H 4.679046 5.877247 6.294616 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588745 2.539757 1.475920 0.000000 26 C 6.093682 4.721360 3.029044 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450842 6.309428 5.209884 4.270528 2.794738 29 C 6.491330 5.521347 4.950598 3.765263 2.421938 30 C 5.131741 4.136489 3.768437 2.486132 1.399973 31 C 8.829004 7.727454 6.621139 5.705849 4.230074 32 H 6.300763 7.323045 9.049688 9.458546 10.885554 33 H 5.007819 6.460104 8.795742 8.607170 9.783336 34 H 2.958772 3.073043 4.309344 4.679952 6.007735 35 H 4.901614 5.297841 6.721023 6.270121 6.935982 36 H 1.085128 2.129154 4.479519 3.911473 4.949050 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288578 4.840792 2.737954 2.738087 2.162528 39 H 8.220291 6.865581 5.071767 4.653484 3.404588 40 H 6.952171 6.157070 5.889969 4.632744 3.404698 41 H 4.482502 3.743044 4.034691 2.678468 2.147337 42 H 2.758342 4.153781 6.486905 6.217213 7.368739 43 H 3.079322 4.114851 6.092311 6.150176 7.437973 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916817 13.233460 13.607455 12.724220 11.350971 33 H 11.054314 12.178759 12.173401 11.038251 9.790355 34 H 6.978932 8.239993 8.645012 7.892858 6.566320 35 H 8.115286 8.935544 8.728689 7.652216 6.682487 36 H 6.252245 7.321417 7.322260 6.251586 4.964195 37 H 2.923183 4.253367 5.283254 5.303830 4.304289 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610635 9.731565 9.776911 8.708639 7.441594 43 H 8.506144 9.732148 10.013808 9.130627 7.814644 31 32 33 34 35 31 C 0.000000 32 H 15.015960 0.000000 33 H 13.462085 4.166288 0.000000 34 H 10.032691 5.508582 6.080802 0.000000 35 H 9.833083 7.931996 7.018323 4.190829 0.000000 36 H 8.640078 6.871130 4.871139 3.968232 5.152920 37 H 6.623098 9.745343 9.773905 5.012577 7.523098 38 H 4.583196 11.782320 11.260466 6.919326 8.556593 39 H 2.675308 14.049694 13.150986 9.044174 9.888558 40 H 2.676166 13.188683 11.224725 8.475850 7.744560 41 H 4.596527 10.717842 8.918596 6.129885 5.928122 42 H 11.084899 5.195145 2.573226 4.783073 6.261055 43 H 11.377260 4.811186 3.529863 4.756749 7.320704 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590244 2.280098 0.000000 39 H 8.311043 4.707120 2.454274 0.000000 40 H 6.582340 6.321496 4.956177 4.302434 0.000000 41 H 4.185619 4.775816 4.295743 4.955199 2.475998 42 H 2.492358 7.493162 8.823843 10.686757 8.987065 43 H 3.221972 6.970029 8.510245 10.583697 9.587237 41 42 43 41 H 0.000000 42 H 6.647842 0.000000 43 H 7.215472 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252927 0.0642912 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3138080504 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2796770900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000015 0.000029 -0.000017 Rot= 1.000000 -0.000001 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1872 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1804 1312. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001685 -0.000000300 0.000000073 2 9 -0.000000189 -0.000002487 -0.000000174 3 9 -0.000001371 0.000001162 -0.000000110 4 8 0.000001547 0.000000630 0.000000132 5 1 0.000001719 0.000000639 0.000000146 6 7 0.000000426 0.000001856 0.000000207 7 7 0.000001232 0.000001480 0.000000166 8 7 0.000000470 0.000001862 0.000000164 9 7 -0.000000009 -0.000000029 -0.000000067 10 7 -0.000001731 -0.000001517 -0.000000228 11 6 0.000001197 0.000001369 0.000000114 12 6 0.000000122 0.000002136 0.000000219 13 6 0.000000484 0.000001930 0.000000229 14 6 0.000000391 0.000000836 0.000000085 15 6 -0.000000112 0.000000038 0.000000209 16 6 0.000000113 -0.000000898 -0.000000092 17 6 -0.000000424 -0.000001671 -0.000000192 18 6 -0.000001505 -0.000001242 -0.000000236 19 6 -0.000001941 -0.000000689 -0.000000153 20 6 -0.000001103 0.000000404 -0.000000050 21 6 0.000000127 0.000000698 -0.000000001 22 6 0.000000416 0.000000216 0.000000063 23 6 0.000001450 -0.000000710 0.000000104 24 6 0.000000454 -0.000000478 -0.000000015 25 6 0.000000047 -0.000000716 -0.000000048 26 6 0.000000555 -0.000001003 0.000000004 27 6 0.000000140 -0.000001192 -0.000000116 28 6 -0.000000897 -0.000001072 -0.000000090 29 6 -0.000001453 -0.000000849 -0.000000092 30 6 -0.000000957 -0.000000552 -0.000000095 31 6 -0.000001327 -0.000001354 -0.000000277 32 1 0.000001689 0.000001118 0.000000173 33 1 -0.000000670 0.000002517 0.000000111 34 1 0.000000884 -0.000001056 -0.000000013 35 1 -0.000001954 -0.000002024 -0.000000229 36 1 -0.000000479 0.000001119 0.000000075 37 1 0.000001976 -0.000001091 0.000000073 38 1 0.000001310 -0.000001131 -0.000000003 39 1 0.000000507 -0.000001497 -0.000000075 40 1 -0.000002166 -0.000000682 -0.000000191 41 1 -0.000001355 -0.000000307 -0.000000121 42 1 -0.000000280 0.000002163 0.000000119 43 1 0.000000983 0.000002374 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002517 RMS 0.000001002 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 0.000000053 Search for a local minimum. Step number 96 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 96 DE= -1.36D-12 DEPred=-5.80D-11 R= 2.35D-02 Trust test= 2.35D-02 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00135 0.00198 0.00277 0.00918 0.01122 Eigenvalues --- 0.01233 0.01506 0.01538 0.01585 0.01806 Eigenvalues --- 0.01884 0.01927 0.01976 0.02074 0.02099 Eigenvalues --- 0.02099 0.02151 0.02157 0.02164 0.02197 Eigenvalues --- 0.02204 0.02213 0.02226 0.02258 0.02370 Eigenvalues --- 0.02470 0.02526 0.02561 0.02594 0.02724 Eigenvalues --- 0.02868 0.03337 0.04864 0.05270 0.05496 Eigenvalues --- 0.05802 0.05969 0.06561 0.06999 0.07334 Eigenvalues --- 0.07644 0.08295 0.09127 0.10138 0.12207 Eigenvalues --- 0.13120 0.15065 0.15819 0.15896 0.15965 Eigenvalues --- 0.16001 0.16008 0.16012 0.16047 0.16123 Eigenvalues --- 0.16789 0.17837 0.18820 0.20351 0.20855 Eigenvalues --- 0.22029 0.22603 0.22841 0.22973 0.23849 Eigenvalues --- 0.23944 0.24417 0.24554 0.24728 0.24954 Eigenvalues --- 0.25015 0.25226 0.25577 0.26006 0.27944 Eigenvalues --- 0.29061 0.30163 0.30506 0.30752 0.32381 Eigenvalues --- 0.32984 0.33311 0.34405 0.34754 0.34996 Eigenvalues --- 0.35117 0.35178 0.35253 0.35345 0.35419 Eigenvalues --- 0.35433 0.35452 0.35598 0.35685 0.35793 Eigenvalues --- 0.35997 0.36142 0.36641 0.40661 0.41298 Eigenvalues --- 0.42284 0.42546 0.44292 0.45827 0.46646 Eigenvalues --- 0.46749 0.47920 0.48492 0.49075 0.50654 Eigenvalues --- 0.50812 0.51239 0.52179 0.52537 0.53311 Eigenvalues --- 0.55232 0.56742 0.56936 0.58254 0.61523 Eigenvalues --- 0.64680 0.67337 1.28516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-5.08090193D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66495 0.33505 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 -0.00000 0.00000 2.49975 R9 2.55991 0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 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-0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.504120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708022 5.250778 7.303176 2 9 0 -1.091595 8.017419 3.885096 3 9 0 3.926299 9.708390 4.030378 4 8 0 3.114444 5.636645 4.849350 5 1 0 3.289067 5.419102 3.912019 6 7 0 5.231385 7.470076 0.931316 7 7 0 4.367671 6.040625 2.442250 8 7 0 4.965577 7.083334 3.067015 9 7 0 2.060499 7.508364 8.471418 10 7 0 -0.517327 9.401902 15.385944 11 6 0 4.551047 6.321895 1.164629 12 6 0 5.469516 7.922556 2.151309 13 6 0 4.957397 7.164383 4.517676 14 6 0 3.556725 6.923846 5.050521 15 6 0 2.444195 8.031709 4.946864 16 6 0 1.085414 7.559522 4.605692 17 6 0 0.142474 8.435568 4.209613 18 6 0 0.383041 9.854987 4.363861 19 6 0 1.672000 10.260665 4.334234 20 6 0 2.684653 9.396683 4.460444 21 6 0 3.107254 7.546348 6.302339 22 6 0 2.326222 6.878747 7.363691 23 6 0 1.051650 5.472477 8.871395 24 6 0 1.337714 6.723967 9.342312 25 6 0 0.940409 7.282707 10.649331 26 6 0 0.404743 6.470882 11.657037 27 6 0 0.025968 7.010880 12.875448 28 6 0 0.185278 8.382407 13.105141 29 6 0 0.725915 9.203140 12.109370 30 6 0 1.099092 8.652046 10.893577 31 6 0 -0.203267 8.946345 14.366566 32 1 0 4.181133 5.675180 0.382450 33 1 0 5.988405 8.832238 2.413388 34 1 0 0.853050 6.506306 4.692616 35 1 0 -0.451615 10.488733 4.658414 36 1 0 3.749279 8.320860 6.709080 37 1 0 0.490800 4.681471 9.347148 38 1 0 0.289777 5.404138 11.500321 39 1 0 -0.386535 6.375180 13.650470 40 1 0 0.849908 10.264908 12.289531 41 1 0 1.518224 9.281363 10.117768 42 1 0 5.348579 8.135737 4.806503 43 1 0 5.602514 6.381486 4.924301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213006 0.000000 3 F 5.958378 5.297146 0.000000 4 O 2.854502 4.928350 4.231895 0.000000 5 H 3.745395 5.093346 4.337979 0.977960 0.000000 6 N 7.611831 7.000320 4.039491 4.816005 4.106542 7 N 5.596981 5.982734 4.021127 2.743703 1.926110 8 N 5.649335 6.183131 2.983134 2.948952 2.508861 9 N 2.566267 5.588308 5.295674 4.211118 5.163576 10 N 9.354953 11.598107 12.197894 11.763789 12.728011 11 C 6.849222 6.489619 4.480087 4.013797 3.155278 12 C 6.915849 6.786987 3.016889 4.248668 3.757890 13 C 4.688212 6.141509 2.787937 2.416706 2.489207 14 C 3.360255 4.915384 2.988472 1.375851 1.905801 15 C 3.718566 3.691797 2.418230 2.488991 2.934353 16 C 3.604769 2.338439 3.608220 2.806028 3.149392 17 C 4.707861 1.342792 3.996189 4.132292 4.369059 18 C 5.620845 2.404252 3.561935 5.048829 5.322239 19 C 5.823649 3.587665 2.340769 4.871094 5.121904 20 C 5.120885 4.061213 1.350482 3.804452 4.060447 21 C 2.868653 4.867783 3.241460 2.399624 3.204974 22 C 1.742446 5.007861 4.655975 2.913078 3.869324 23 C 1.714434 5.994448 7.045709 4.523153 5.440982 24 C 2.542733 6.111937 6.619985 4.952348 5.915956 25 C 3.989326 7.100966 7.655718 6.409035 7.374320 26 C 4.705666 8.064358 9.002707 7.374486 8.331318 27 C 6.080911 9.115289 10.036155 8.708930 9.670813 28 C 6.766731 9.315195 9.904786 9.180267 10.145352 29 C 6.299619 8.505761 8.704473 8.434030 9.385374 30 C 4.983011 7.370256 7.497497 7.048898 7.999379 31 C 8.197666 10.559984 11.156649 10.608427 11.573046 32 H 7.361579 6.749539 5.444181 4.592657 3.649550 33 H 7.420145 7.277105 2.763075 4.940179 4.602370 34 H 3.020323 2.591755 4.487401 2.427917 2.779482 35 H 6.252598 2.667394 4.491046 6.024616 6.344365 36 H 3.734312 5.612578 3.021923 3.326654 4.056543 37 H 2.446132 6.592915 8.083354 5.293964 6.157518 38 H 4.432941 8.168787 9.356866 7.229677 8.159553 39 H 6.777875 9.927567 11.056989 9.500632 10.452826 40 H 7.123313 8.913763 8.831053 9.050151 9.980683 41 H 4.919711 6.874221 6.560296 6.602129 7.520921 42 H 5.273521 6.506830 2.257984 3.352411 3.524457 43 H 4.701555 6.969026 3.831069 2.598249 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179800 6.620284 6.150423 0.000000 10 N 15.675328 14.237296 13.681886 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810231 15.408461 12 C 1.322811 2.200085 1.340435 7.192825 14.600901 13 C 3.609778 2.432695 1.452947 4.913493 12.373291 14 C 4.480034 2.870677 2.438154 3.779271 11.382427 15 C 4.920212 3.733265 3.284907 3.583796 10.937204 16 C 5.540588 4.214350 4.201184 3.987135 11.053369 17 C 6.129961 5.168328 5.137742 4.764610 11.237415 18 C 6.401297 5.841166 5.510310 5.019216 11.068074 19 C 5.660076 5.353035 4.748572 4.984213 11.299156 20 C 4.759454 4.262485 3.534946 4.476967 11.385045 21 C 5.776300 4.330836 3.759663 2.408743 9.954524 22 C 7.082732 5.393565 5.046729 1.301571 8.877422 23 C 9.192684 7.256217 7.183628 2.307075 7.767974 24 C 9.298506 7.566931 7.257402 1.377009 6.865712 25 C 10.624849 8.980260 8.586807 2.459437 5.389943 26 C 11.804065 10.040031 9.744988 3.737120 4.831753 27 C 13.037236 11.342107 10.982274 4.876709 3.509237 28 C 13.209752 11.690748 11.193874 5.074622 2.595204 29 C 12.175864 10.803569 10.209432 4.229430 3.510141 30 C 10.849864 9.430167 8.869365 2.845903 4.832852 31 C 14.567799 13.096793 12.564538 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560903 16.157624 33 H 2.150605 3.228113 2.128866 7.340355 14.523645 34 H 5.852012 4.199234 4.459643 4.091626 11.162871 35 H 7.436400 6.922613 6.593578 5.452735 10.782644 36 H 6.025200 4.877266 4.034290 2.572540 9.729365 37 H 10.053641 8.034615 8.076673 3.349953 7.730838 38 H 11.848691 9.954044 9.787925 4.091147 5.633081 39 H 13.947642 12.179433 11.880914 5.839064 3.491421 40 H 12.490696 11.277773 10.588482 4.862309 3.493120 41 H 10.072697 8.805413 8.150380 2.479526 5.649042 42 H 3.933690 3.307774 2.068831 4.963534 12.162919 43 H 4.155321 2.793134 2.085135 5.137876 12.490851 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614087 1.517783 0.000000 15 C 4.654846 4.120632 2.693073 1.573477 0.000000 16 C 5.038180 5.037474 3.893088 2.590238 1.478393 17 C 5.759780 5.733861 4.989418 3.827471 2.450420 18 C 6.331675 5.873832 5.309213 4.374399 2.812933 19 C 5.818009 4.965183 4.518235 3.898669 2.437180 20 C 4.878539 3.906483 3.186189 2.687680 1.468870 21 C 5.475390 4.790915 2.598835 1.468531 1.585098 22 C 6.609713 6.175658 3.886447 2.620482 2.680353 23 C 8.506558 8.407139 6.088700 4.793845 4.887821 24 C 8.795549 8.379674 6.047577 4.835642 4.717463 25 C 10.194089 9.650834 7.331261 6.190361 5.944788 26 C 11.282937 10.868217 8.495768 7.333909 7.184843 27 C 12.573557 12.061116 9.705406 8.585063 8.351788 28 C 12.879498 12.170500 9.899558 8.852737 8.472495 29 C 11.946572 11.104262 8.927250 7.939523 7.458300 30 C 10.582912 9.801021 7.599458 6.570231 6.128419 31 C 14.275237 13.507076 11.260927 10.247768 9.827329 32 H 1.080222 3.136796 4.463228 4.872364 5.422551 33 H 3.150749 1.079561 2.876238 4.063188 4.429534 34 H 5.114282 5.456717 4.160449 2.759038 2.218838 35 H 7.388891 6.923195 6.350474 5.378565 3.808660 36 H 5.948078 4.887856 2.756672 2.177050 2.211845 37 H 9.280637 9.331256 7.031297 5.734906 5.865351 38 H 11.217274 10.980718 8.581520 7.387990 7.381968 39 H 13.426794 12.996862 10.610767 9.476785 9.301069 40 H 12.369690 11.384680 9.321290 8.419788 7.838602 41 H 9.905310 8.995750 6.904385 5.948980 5.399750 42 H 4.146002 2.666482 1.086265 2.176917 2.909634 43 H 3.904391 3.175227 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384524 1.351616 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736326 4.063109 3.647041 2.644789 22 C 3.099939 4.140127 4.651123 4.587264 3.859705 23 C 4.749012 5.598099 6.322286 6.625512 6.125568 24 C 4.816366 5.541009 5.958160 6.140100 5.726281 25 C 6.051712 6.590581 6.814281 7.020250 6.768575 26 C 7.167281 7.706679 8.040091 8.342172 8.096250 27 C 8.355375 8.782938 8.981290 9.285627 9.141825 28 C 8.586502 8.895789 8.866656 9.092139 9.055740 29 C 7.689987 7.958375 7.780449 7.903555 7.898113 30 C 6.382107 6.755542 6.678098 6.777969 6.667360 31 C 9.942768 10.175663 10.060989 10.290372 10.328318 32 H 5.565069 6.211094 6.909987 6.552787 5.720058 33 H 5.519540 6.128513 6.022497 4.935728 3.927316 34 H 1.082042 2.111933 3.397449 3.859317 3.429717 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478513 4.389707 4.380087 3.703758 2.710570 37 H 5.578364 6.372507 7.184013 7.592888 7.136252 38 H 7.267368 7.897195 8.411173 8.766368 8.440126 39 H 9.239984 9.677543 9.946981 10.301787 10.149791 40 H 8.149598 8.314566 7.949984 7.997662 8.087936 41 H 5.790944 6.124895 5.892803 5.867874 5.777471 42 H 4.306614 5.248781 5.273360 4.272657 2.967532 43 H 4.679047 5.877250 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093684 4.721362 3.029043 2.508473 1.400524 27 C 7.279204 5.973951 4.410346 3.779689 2.421918 28 C 7.450842 6.309428 5.209885 4.270528 2.794739 29 C 6.491328 5.521346 4.950599 3.765263 2.421938 30 C 5.131739 4.136488 3.768439 2.486132 1.399974 31 C 8.829003 7.727454 6.621139 5.705849 4.230074 32 H 6.300760 7.323045 9.049692 9.458547 10.885554 33 H 5.007842 6.460124 8.795760 8.607190 9.783357 34 H 2.958773 3.073043 4.309343 4.679953 6.007736 35 H 4.901599 5.297821 6.721000 6.270094 6.935952 36 H 1.085128 2.129154 4.479519 3.911473 4.949050 37 H 4.931959 3.482944 1.080086 2.211126 2.943512 38 H 6.288582 4.840795 2.737951 2.738088 2.162528 39 H 8.220294 6.865583 5.071766 4.653484 3.404588 40 H 6.952168 6.157068 5.889970 4.632744 3.404698 41 H 4.482498 3.743042 4.034693 2.678468 2.147337 42 H 2.758340 4.153778 6.486902 6.217210 7.368736 43 H 3.079321 4.114849 6.092308 6.150174 7.437970 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916819 13.233461 13.607453 12.724217 11.350969 33 H 11.054335 12.178781 12.173422 11.038271 9.790375 34 H 6.978925 8.239988 8.645013 7.892866 6.566328 35 H 8.115245 8.935502 8.728656 7.652194 6.682468 36 H 6.252249 7.321420 7.322259 6.251582 4.964190 37 H 2.923181 4.253366 5.283255 5.303833 4.304292 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610637 9.731566 9.776907 8.708630 7.441585 43 H 8.506148 9.732150 10.013804 9.130618 7.814634 31 32 33 34 35 31 C 0.000000 32 H 15.015958 0.000000 33 H 13.462106 4.166288 0.000000 34 H 10.032692 5.508578 6.080848 0.000000 35 H 9.833050 7.931993 7.018403 4.190829 0.000000 36 H 8.640078 6.871126 4.871156 3.968234 5.152904 37 H 6.623099 9.745348 9.773922 5.012576 7.523076 38 H 4.583196 11.782325 11.260488 6.919314 8.556546 39 H 2.675308 14.049695 13.151008 9.044165 9.888510 40 H 2.676166 13.188678 11.224745 8.475861 7.744547 41 H 4.596527 10.717838 8.918615 6.129900 5.928116 42 H 11.084895 5.195143 2.573225 4.783075 6.261053 43 H 11.377257 4.811195 3.529841 4.756750 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590252 2.280091 0.000000 39 H 8.311048 4.707117 2.454274 0.000000 40 H 6.582333 6.321499 4.956177 4.302434 0.000000 41 H 4.185609 4.775821 4.295743 4.955198 2.475998 42 H 2.492355 7.493159 8.823850 10.686760 8.987053 43 H 3.221970 6.970025 8.510255 10.583704 9.587223 41 42 43 41 H 0.000000 42 H 6.647827 0.000000 43 H 7.215456 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252928 0.0642911 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3137620476 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2796310894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000025 -0.000022 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3382. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3453 1171. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3382. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2344 1945. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001659 -0.000000314 0.000000122 2 9 -0.000000182 -0.000002515 -0.000000217 3 9 -0.000001541 0.000001092 0.000000114 4 8 0.000001492 0.000000656 0.000000064 5 1 0.000001746 0.000000641 0.000000238 6 7 0.000000217 0.000001987 0.000000046 7 7 0.000001716 0.000001249 0.000000153 8 7 0.000000550 0.000001835 0.000000253 9 7 -0.000000067 0.000000032 -0.000000025 10 7 -0.000001703 -0.000001543 -0.000000323 11 6 0.000001142 0.000001399 0.000000233 12 6 -0.000000143 0.000002166 0.000000192 13 6 0.000000484 0.000001947 0.000000070 14 6 0.000000488 0.000000690 0.000000153 15 6 -0.000000290 0.000000451 -0.000000262 16 6 0.000000194 -0.000000860 0.000000043 17 6 -0.000000524 -0.000001604 -0.000000072 18 6 -0.000001678 -0.000001641 -0.000000222 19 6 -0.000001427 -0.000000228 -0.000000174 20 6 -0.000001124 0.000000009 -0.000000064 21 6 0.000000238 0.000000635 0.000000113 22 6 0.000000456 0.000000121 -0.000000006 23 6 0.000001449 -0.000000664 0.000000003 24 6 0.000000480 -0.000000513 0.000000101 25 6 0.000000028 -0.000000656 -0.000000038 26 6 0.000000632 -0.000001022 -0.000000118 27 6 0.000000114 -0.000001489 -0.000000073 28 6 -0.000000822 -0.000001231 -0.000000354 29 6 -0.000001355 -0.000000587 -0.000000376 30 6 -0.000000991 -0.000000665 -0.000000146 31 6 -0.000001504 -0.000001126 0.000000308 32 1 0.000001738 0.000001117 0.000000203 33 1 -0.000000718 0.000002607 0.000000162 34 1 0.000000891 -0.000001072 -0.000000001 35 1 -0.000002029 -0.000001948 -0.000000331 36 1 -0.000000511 0.000001095 0.000000037 37 1 0.000001979 -0.000001074 0.000000052 38 1 0.000001385 -0.000001105 0.000000062 39 1 0.000000576 -0.000001503 -0.000000020 40 1 -0.000002250 -0.000000643 -0.000000189 41 1 -0.000001436 -0.000000292 -0.000000105 42 1 -0.000000306 0.000002180 0.000000139 43 1 0.000000947 0.000002383 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002607 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 0.000000476 RMS 0.000000107 Search for a local minimum. Step number 97 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 97 DE= -1.32D-11 DEPred=-2.50D-11 R= 5.27D-01 Trust test= 5.27D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00170 0.00197 0.00333 0.00913 0.01113 Eigenvalues --- 0.01240 0.01477 0.01510 0.01584 0.01806 Eigenvalues --- 0.01883 0.01924 0.01956 0.02059 0.02093 Eigenvalues --- 0.02099 0.02147 0.02153 0.02165 0.02199 Eigenvalues --- 0.02204 0.02213 0.02228 0.02256 0.02370 Eigenvalues --- 0.02468 0.02525 0.02539 0.02601 0.02718 Eigenvalues --- 0.02815 0.03337 0.04799 0.05274 0.05485 Eigenvalues --- 0.05755 0.05934 0.06567 0.07008 0.07320 Eigenvalues --- 0.07677 0.08296 0.09114 0.10155 0.12261 Eigenvalues --- 0.13005 0.14842 0.15821 0.15891 0.15955 Eigenvalues --- 0.16000 0.16003 0.16011 0.16046 0.16121 Eigenvalues --- 0.16816 0.17791 0.18743 0.20324 0.20820 Eigenvalues --- 0.22029 0.22558 0.22859 0.22976 0.23858 Eigenvalues --- 0.23924 0.24387 0.24516 0.24689 0.24967 Eigenvalues --- 0.25017 0.25292 0.25481 0.26013 0.27954 Eigenvalues --- 0.29168 0.29727 0.30470 0.30716 0.32257 Eigenvalues --- 0.33219 0.33375 0.34334 0.34747 0.34987 Eigenvalues --- 0.35110 0.35168 0.35250 0.35346 0.35418 Eigenvalues --- 0.35431 0.35460 0.35608 0.35694 0.35792 Eigenvalues --- 0.35997 0.36158 0.36727 0.40499 0.41249 Eigenvalues --- 0.42273 0.42547 0.44397 0.45830 0.46645 Eigenvalues --- 0.46688 0.47882 0.48562 0.48940 0.50559 Eigenvalues --- 0.50729 0.51198 0.52134 0.52570 0.53335 Eigenvalues --- 0.55308 0.56739 0.56940 0.58256 0.61532 Eigenvalues --- 0.64705 0.67830 1.28464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.13310435D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30413 0.69587 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 0.00000 3.29275 R2 3.23981 -0.00000 -0.00000 0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49975 0.00000 -0.00000 0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 0.00000 2.45961 R14 2.60217 0.00000 -0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R17 2.04007 0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 0.00000 2.97344 R22 2.77512 0.00000 -0.00000 0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 -0.00000 0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 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0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.140780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708028 5.250775 7.303178 2 9 0 -1.091586 8.017435 3.885096 3 9 0 3.926316 9.708393 4.030401 4 8 0 3.114440 5.636645 4.849347 5 1 0 3.289070 5.419100 3.912019 6 7 0 5.231354 7.470080 0.931311 7 7 0 4.367681 6.040609 2.442251 8 7 0 4.965574 7.083328 3.067012 9 7 0 2.060503 7.508362 8.471419 10 7 0 -0.517341 9.401903 15.385938 11 6 0 4.551040 6.321885 1.164628 12 6 0 5.469488 7.922562 2.151303 13 6 0 4.957399 7.164376 4.517673 14 6 0 3.556728 6.923843 5.050522 15 6 0 2.444202 8.031713 4.946870 16 6 0 1.085419 7.559532 4.605698 17 6 0 0.142484 8.435581 4.209615 18 6 0 0.383055 9.854999 4.363861 19 6 0 1.672016 10.260674 4.334240 20 6 0 2.684665 9.396687 4.460455 21 6 0 3.107263 7.546344 6.302342 22 6 0 2.326228 6.878744 7.363693 23 6 0 1.051653 5.472475 8.871396 24 6 0 1.337717 6.723965 9.342313 25 6 0 0.940408 7.282706 10.649330 26 6 0 0.404758 6.470878 11.657042 27 6 0 0.025979 7.010876 12.875452 28 6 0 0.185271 8.382407 13.105137 29 6 0 0.725893 9.203143 12.109361 30 6 0 1.099074 8.652048 10.893569 31 6 0 -0.203278 8.946345 14.366561 32 1 0 4.181131 5.675164 0.382452 33 1 0 5.988362 8.832252 2.413379 34 1 0 0.853051 6.506316 4.692623 35 1 0 -0.451600 10.488748 4.658408 36 1 0 3.749291 8.320852 6.709084 37 1 0 0.490802 4.681469 9.347148 38 1 0 0.289807 5.404131 11.500332 39 1 0 -0.386512 6.375174 13.650478 40 1 0 0.849871 10.264914 12.289516 41 1 0 1.518195 9.281367 10.117755 42 1 0 5.348586 8.135728 4.806500 43 1 0 5.602515 6.381476 4.924294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213016 0.000000 3 F 5.958375 5.297150 0.000000 4 O 2.854502 4.928346 4.231896 0.000000 5 H 3.745396 5.093350 4.337988 0.977960 0.000000 6 N 7.611822 7.000287 4.039497 4.815996 4.106532 7 N 5.596982 5.982745 4.021152 2.743704 1.926109 8 N 5.649333 6.183123 2.983143 2.948950 2.508856 9 N 2.566267 5.588308 5.295662 4.211118 5.163577 10 N 9.354952 11.598098 12.197878 11.763789 12.728013 11 C 6.849218 6.489612 4.480109 4.013792 3.155272 12 C 6.915841 6.786953 3.016883 4.248659 3.757881 13 C 4.688211 6.141505 2.787936 2.416706 2.489203 14 C 3.360254 4.915382 2.988472 1.375851 1.905802 15 C 3.718569 3.691797 2.418230 2.488992 2.934360 16 C 3.604775 2.338439 3.608222 2.806026 3.149399 17 C 4.707871 1.342792 3.996192 4.132290 4.369064 18 C 5.620855 2.404251 3.561935 5.048828 5.322244 19 C 5.823657 3.587666 2.340769 4.871095 5.121911 20 C 5.120887 4.061213 1.350483 3.804452 4.060454 21 C 2.868653 4.867786 3.241453 2.399624 3.204976 22 C 1.742446 5.007865 4.655967 2.913078 3.869326 23 C 1.714434 5.994455 7.045702 4.523153 5.440984 24 C 2.542732 6.111939 6.619974 4.952348 5.915957 25 C 3.989325 7.100965 7.655705 6.409035 7.374321 26 C 4.705666 8.064368 9.002695 7.374485 8.331319 27 C 6.080911 9.115295 10.036142 8.708929 9.670814 28 C 6.766730 9.315188 9.904771 9.180267 10.145353 29 C 6.299619 8.505743 8.704457 8.434030 9.385376 30 C 4.983010 7.370239 7.497482 7.048899 7.999380 31 C 8.197665 10.559976 11.156633 10.608427 11.573047 32 H 7.361576 6.749540 5.444208 4.592654 3.649546 33 H 7.420134 7.277057 2.763046 4.940169 4.602360 34 H 3.020326 2.591755 4.487404 2.427915 2.779491 35 H 6.252613 2.667392 4.491046 6.024616 6.344371 36 H 3.734311 5.612581 3.021912 3.326653 4.056543 37 H 2.446132 6.592923 8.083348 5.293964 6.157519 38 H 4.432941 8.168808 9.356855 7.229676 8.159553 39 H 6.777875 9.927580 11.056976 9.500631 10.452826 40 H 7.123313 8.913736 8.831036 9.050152 9.980684 41 H 4.919711 6.874193 6.560280 6.602130 7.520922 42 H 5.273521 6.506827 2.257977 3.352411 3.524454 43 H 4.701554 6.969023 3.831066 2.598250 2.702387 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179792 6.620290 6.150423 0.000000 10 N 15.675321 14.237302 13.681889 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408460 12 C 1.322811 2.200085 1.340435 7.192817 14.600895 13 C 3.609779 2.432694 1.452947 4.913496 12.373297 14 C 4.480027 2.870683 2.438154 3.779271 11.382427 15 C 4.920200 3.733281 3.284908 3.583792 10.937197 16 C 5.540568 4.214365 4.201181 3.987130 11.053359 17 C 6.129932 5.168341 5.137735 4.764609 11.237408 18 C 6.401268 5.841181 5.510304 5.019220 11.068071 19 C 5.660056 5.353053 4.748570 4.984215 11.299150 20 C 4.759443 4.262505 3.534948 4.476962 11.385036 21 C 5.776293 4.330843 3.759663 2.408743 9.954525 22 C 7.082724 5.393570 5.046729 1.301571 8.877422 23 C 9.192675 7.256220 7.183627 2.307075 7.767973 24 C 9.298497 7.566936 7.257402 1.377009 6.865712 25 C 10.624840 8.980265 8.586807 2.459437 5.389943 26 C 11.804056 10.040033 9.744986 3.737119 4.831753 27 C 13.037227 11.342111 10.982274 4.876708 3.509237 28 C 13.209744 11.690754 11.193876 5.074622 2.595205 29 C 12.175857 10.803576 10.209436 4.229431 3.510141 30 C 10.849856 9.430174 8.869369 2.845905 4.832852 31 C 14.567791 13.096799 12.564541 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560903 16.157624 33 H 2.150605 3.228113 2.128866 7.340342 14.523635 34 H 5.851995 4.199248 4.459641 4.091618 11.162857 35 H 7.436369 6.922627 6.593573 5.452744 10.782646 36 H 6.025196 4.877271 4.034290 2.572542 9.729369 37 H 10.053631 8.034617 8.076672 3.349953 7.730836 38 H 11.848681 9.954044 9.787920 4.091145 5.633081 39 H 13.947633 12.179436 11.880912 5.839062 3.491421 40 H 12.490689 11.277782 10.588488 4.862311 3.493120 41 H 10.072690 8.805422 8.150386 2.479530 5.649042 42 H 3.933691 3.307774 2.068832 4.963538 12.162927 43 H 4.155326 2.793124 2.085135 5.137881 12.490861 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056005 3.614078 1.517783 0.000000 15 C 4.654851 4.120615 2.693074 1.573479 0.000000 16 C 5.038180 5.037450 3.893087 2.590238 1.478392 17 C 5.759776 5.733830 4.989415 3.827471 2.450419 18 C 6.331673 5.873799 5.309212 4.374400 2.812933 19 C 5.818013 4.965156 4.518235 3.898672 2.437181 20 C 4.878549 3.906464 3.186190 2.687681 1.468869 21 C 5.475390 4.790906 2.598836 1.468530 1.585098 22 C 6.609711 6.175650 3.886448 2.620482 2.680352 23 C 8.506555 8.407130 6.088701 4.793844 4.887821 24 C 8.795547 8.379665 6.047579 4.835642 4.717460 25 C 10.194087 9.650826 7.331264 6.190361 5.944784 26 C 11.282934 10.868208 8.495768 7.333908 7.184841 27 C 12.573554 12.061108 9.705407 8.585062 8.351785 28 C 12.879497 12.170493 9.899563 8.852738 8.472489 29 C 11.946571 11.104256 8.927258 7.939524 7.458291 30 C 10.582912 9.801015 7.599466 6.570233 6.128410 31 C 14.275236 13.507070 11.260933 10.247768 9.827323 32 H 1.080222 3.136797 4.463227 4.872366 5.422560 33 H 3.150749 1.079561 2.876239 4.063176 4.429505 34 H 5.114282 5.456697 4.160448 2.759037 2.218837 35 H 7.388887 6.923162 6.350475 5.378568 3.808661 36 H 5.948080 4.887850 2.756672 2.177050 2.211845 37 H 9.280632 9.331248 7.031298 5.734905 5.865352 38 H 11.217270 10.980707 8.581515 7.387987 7.381969 39 H 13.426791 12.996853 10.610766 9.476784 9.301067 40 H 12.369691 11.384675 9.321301 8.419790 7.838592 41 H 9.905310 8.995745 6.904397 5.948983 5.399739 42 H 4.146003 2.666483 1.086265 2.176918 2.909635 43 H 3.904387 3.175236 1.092908 2.120222 3.563529 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639436 3.736329 4.063115 3.647046 2.644789 22 C 3.099938 4.140131 4.651130 4.587269 3.859703 23 C 4.749013 5.598105 6.322295 6.625518 6.125567 24 C 4.816362 5.541010 5.958166 6.140103 5.726277 25 C 6.051707 6.590579 6.814283 7.020250 6.768569 26 C 7.167281 7.706686 8.040101 8.342177 8.096246 27 C 8.355373 8.782942 8.981298 9.285630 9.141820 28 C 8.586493 8.895783 8.866654 9.092136 9.055731 29 C 7.689972 7.958360 7.780438 7.903545 7.898102 30 C 6.382092 6.755528 6.678088 6.777960 6.667349 31 C 9.942758 10.175656 10.060987 10.290367 10.328309 32 H 5.565077 6.211099 6.909993 6.552800 5.720074 33 H 5.519505 6.128467 6.022446 4.935681 3.927279 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478513 4.389711 4.380094 3.703764 2.710569 37 H 5.578366 6.372513 7.184022 7.592894 7.136252 38 H 7.267374 7.897211 8.411191 8.766378 8.440125 39 H 9.239986 9.677552 9.946993 10.301793 10.149788 40 H 8.149579 8.314544 7.949966 7.997647 8.087922 41 H 5.790923 6.124872 5.892783 5.867858 5.777456 42 H 4.306613 5.248779 5.273360 4.272657 2.967531 43 H 4.679046 5.877248 6.294617 5.553842 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864264 3.588745 2.539756 1.475920 0.000000 26 C 6.093683 4.721361 3.029044 2.508473 1.400524 27 C 7.279203 5.973951 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794738 29 C 6.491330 5.521346 4.950598 3.765263 2.421938 30 C 5.131741 4.136489 3.768437 2.486132 1.399974 31 C 8.829004 7.727454 6.621139 5.705849 4.230074 32 H 6.300762 7.323045 9.049689 9.458546 10.885553 33 H 5.007827 6.460111 8.795748 8.607178 9.783345 34 H 2.958771 3.073039 4.309341 4.679946 6.007727 35 H 4.901608 5.297833 6.721015 6.270105 6.935960 36 H 1.085128 2.129154 4.479519 3.911475 4.949052 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288579 4.840793 2.737953 2.738087 2.162528 39 H 8.220292 6.865582 5.071767 4.653484 3.404588 40 H 6.952171 6.157070 5.889969 4.632744 3.404698 41 H 4.482501 3.743044 4.034691 2.678468 2.147337 42 H 2.758342 4.153781 6.486904 6.217213 7.368741 43 H 3.079321 4.114851 6.092310 6.150178 7.437977 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916817 13.233460 13.607453 12.724217 11.350969 33 H 11.054322 12.178768 12.173411 11.038261 9.790365 34 H 6.978922 8.239983 8.645001 7.892848 6.566310 35 H 8.115264 8.935518 8.728661 7.652187 6.682462 36 H 6.252247 7.321419 7.322262 6.251589 4.964198 37 H 2.923183 4.253366 5.283254 5.303831 4.304290 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610638 9.731568 9.776914 8.708642 7.441596 43 H 8.506149 9.732153 10.013813 9.130632 7.814648 31 32 33 34 35 31 C 0.000000 32 H 15.015958 0.000000 33 H 13.462095 4.166288 0.000000 34 H 10.032680 5.508584 6.080819 0.000000 35 H 9.833052 7.931997 7.018351 4.190829 0.000000 36 H 8.640081 6.871129 4.871145 3.968232 5.152916 37 H 6.623098 9.745344 9.773911 5.012574 7.523091 38 H 4.583196 11.782322 11.260474 6.919318 8.556573 39 H 2.675308 14.049694 13.150995 9.044164 9.888532 40 H 2.676166 13.188679 11.224736 8.475839 7.744530 41 H 4.596527 10.717838 8.918606 6.129877 5.928098 42 H 11.084903 5.195145 2.573226 4.783073 6.261054 43 H 11.377267 4.811189 3.529855 4.756749 7.320703 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590247 2.280096 0.000000 39 H 8.311046 4.707119 2.454274 0.000000 40 H 6.582343 6.321496 4.956177 4.302434 0.000000 41 H 4.185621 4.775817 4.295743 4.955199 2.475998 42 H 2.492356 7.493161 8.823846 10.686760 8.987068 43 H 3.221970 6.970027 8.510249 10.583703 9.587242 41 42 43 41 H 0.000000 42 H 6.647843 0.000000 43 H 7.215475 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252931 0.0642912 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3139789248 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2798479610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000013 0.000014 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3335 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2704 1730. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001656 -0.000000353 0.000000091 2 9 -0.000000172 -0.000002521 -0.000000194 3 9 -0.000001237 0.000001166 -0.000000072 4 8 0.000001549 0.000000614 0.000000153 5 1 0.000001718 0.000000648 0.000000152 6 7 0.000000470 0.000001899 0.000000207 7 7 0.000001223 0.000001333 0.000000169 8 7 0.000000574 0.000001907 0.000000128 9 7 -0.000000080 -0.000000008 -0.000000048 10 7 -0.000001729 -0.000001511 -0.000000242 11 6 0.000001184 0.000001450 0.000000196 12 6 0.000000053 0.000002113 0.000000087 13 6 0.000000364 0.000001877 0.000000239 14 6 0.000000468 0.000000907 0.000000124 15 6 -0.000000140 0.000000040 -0.000000024 16 6 0.000000094 -0.000000865 -0.000000064 17 6 -0.000000423 -0.000001554 -0.000000127 18 6 -0.000001377 -0.000001351 -0.000000148 19 6 -0.000001939 -0.000000553 -0.000000158 20 6 -0.000001391 0.000000283 -0.000000063 21 6 0.000000128 0.000000619 0.000000057 22 6 0.000000489 0.000000173 0.000000090 23 6 0.000001468 -0.000000698 0.000000030 24 6 0.000000527 -0.000000437 -0.000000005 25 6 0.000000028 -0.000000674 -0.000000042 26 6 0.000000553 -0.000001012 -0.000000059 27 6 0.000000104 -0.000001194 -0.000000064 28 6 -0.000000872 -0.000001141 -0.000000172 29 6 -0.000001427 -0.000000781 -0.000000109 30 6 -0.000000940 -0.000000611 -0.000000109 31 6 -0.000001359 -0.000001320 -0.000000149 32 1 0.000001696 0.000001137 0.000000199 33 1 -0.000000668 0.000002503 0.000000134 34 1 0.000000889 -0.000001074 -0.000000017 35 1 -0.000001954 -0.000002016 -0.000000280 36 1 -0.000000521 0.000001135 0.000000043 37 1 0.000001974 -0.000001099 0.000000063 38 1 0.000001338 -0.000001129 0.000000017 39 1 0.000000533 -0.000001498 -0.000000067 40 1 -0.000002196 -0.000000680 -0.000000198 41 1 -0.000001372 -0.000000303 -0.000000124 42 1 -0.000000279 0.000002216 0.000000132 43 1 0.000000998 0.000002364 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002521 RMS 0.000001002 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 0.000000035 Search for a local minimum. Step number 98 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 98 DE= 1.05D-11 DEPred=-5.14D-11 R=-2.03D-01 Trust test=-2.03D-01 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00148 0.00205 0.00288 0.00921 0.01121 Eigenvalues --- 0.01226 0.01501 0.01535 0.01583 0.01806 Eigenvalues --- 0.01883 0.01927 0.01976 0.02067 0.02099 Eigenvalues --- 0.02100 0.02151 0.02155 0.02164 0.02197 Eigenvalues --- 0.02204 0.02213 0.02227 0.02258 0.02372 Eigenvalues --- 0.02467 0.02532 0.02558 0.02598 0.02716 Eigenvalues --- 0.02863 0.03339 0.04858 0.05291 0.05482 Eigenvalues --- 0.05782 0.05954 0.06561 0.06972 0.07325 Eigenvalues --- 0.07653 0.08291 0.09119 0.10105 0.12186 Eigenvalues --- 0.13156 0.15013 0.15805 0.15890 0.15963 Eigenvalues --- 0.16001 0.16004 0.16012 0.16050 0.16126 Eigenvalues --- 0.16751 0.17819 0.18832 0.20364 0.20840 Eigenvalues --- 0.22028 0.22526 0.22854 0.22971 0.23866 Eigenvalues --- 0.23964 0.24430 0.24573 0.24721 0.24951 Eigenvalues --- 0.25019 0.25257 0.25581 0.26011 0.28015 Eigenvalues --- 0.29096 0.30116 0.30579 0.30765 0.32355 Eigenvalues --- 0.33085 0.33372 0.34398 0.34773 0.34988 Eigenvalues --- 0.35109 0.35169 0.35255 0.35347 0.35419 Eigenvalues --- 0.35427 0.35448 0.35615 0.35694 0.35792 Eigenvalues --- 0.35998 0.36157 0.36637 0.40663 0.41243 Eigenvalues --- 0.42265 0.42546 0.44499 0.45828 0.46649 Eigenvalues --- 0.46776 0.47937 0.48568 0.49166 0.50619 Eigenvalues --- 0.50791 0.51317 0.52210 0.52571 0.53317 Eigenvalues --- 0.55452 0.56727 0.56944 0.58263 0.61590 Eigenvalues --- 0.64717 0.67736 1.28453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.97223703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80658 0.19342 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 -0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 0.00000 3.23981 R3 2.53751 0.00000 -0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 -0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 -0.00000 0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 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-0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 0.00000 0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 0.00000 0.00152 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=-5.135845D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708040 5.250768 7.303182 2 9 0 -1.091590 8.017442 3.885118 3 9 0 3.926315 9.708390 4.030393 4 8 0 3.114440 5.636643 4.849344 5 1 0 3.289064 5.419100 3.912014 6 7 0 5.231359 7.470079 0.931307 7 7 0 4.367670 6.040616 2.442244 8 7 0 4.965572 7.083327 3.067007 9 7 0 2.060505 7.508361 8.471417 10 7 0 -0.517356 9.401909 15.385928 11 6 0 4.551033 6.321890 1.164622 12 6 0 5.469496 7.922557 2.151300 13 6 0 4.957399 7.164373 4.517669 14 6 0 3.556728 6.923840 5.050519 15 6 0 2.444204 8.031711 4.946872 16 6 0 1.085419 7.559533 4.605706 17 6 0 0.142483 8.435585 4.209632 18 6 0 0.383058 9.855002 4.363881 19 6 0 1.672019 10.260675 4.334252 20 6 0 2.684667 9.396686 4.460457 21 6 0 3.107268 7.546340 6.302342 22 6 0 2.326234 6.878740 7.363693 23 6 0 1.051664 5.472470 8.871399 24 6 0 1.337721 6.723962 9.342313 25 6 0 0.940408 7.282705 10.649328 26 6 0 0.404763 6.470878 11.657042 27 6 0 0.025980 7.010877 12.875450 28 6 0 0.185263 8.382410 13.105131 29 6 0 0.725880 9.203146 12.109352 30 6 0 1.099066 8.652049 10.893562 31 6 0 -0.203290 8.946350 14.366553 32 1 0 4.181118 5.675175 0.382445 33 1 0 5.988380 8.832242 2.413378 34 1 0 0.853050 6.506318 4.692628 35 1 0 -0.451595 10.488752 4.658435 36 1 0 3.749298 8.320847 6.709083 37 1 0 0.490815 4.681463 9.347153 38 1 0 0.289819 5.404129 11.500335 39 1 0 -0.386507 6.375175 13.650479 40 1 0 0.849852 10.264918 12.289503 41 1 0 1.518183 9.281368 10.117747 42 1 0 5.348588 8.135724 4.806497 43 1 0 5.602515 6.381471 4.924288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213020 0.000000 3 F 5.958379 5.297148 0.000000 4 O 2.854501 4.928349 4.231896 0.000000 5 H 3.745396 5.093352 4.337984 0.977960 0.000000 6 N 7.611827 7.000307 4.039494 4.815999 4.106536 7 N 5.596982 5.982746 4.021141 2.743704 1.926109 8 N 5.649333 6.183129 2.983140 2.948951 2.508858 9 N 2.566267 5.588292 5.295665 4.211118 5.163577 10 N 9.354953 11.598065 12.197881 11.763790 12.728012 11 C 6.849221 6.489622 4.480100 4.013794 3.155275 12 C 6.915844 6.786971 3.016885 4.248663 3.757884 13 C 4.688209 6.141508 2.787937 2.416706 2.489204 14 C 3.360254 4.915383 2.988472 1.375851 1.905802 15 C 3.718572 3.691797 2.418230 2.488992 2.934358 16 C 3.604779 2.338439 3.608221 2.806027 3.149398 17 C 4.707874 1.342792 3.996191 4.132291 4.369065 18 C 5.620858 2.404251 3.561935 5.048829 5.322244 19 C 5.823659 3.587666 2.340769 4.871095 5.121910 20 C 5.120890 4.061213 1.350483 3.804452 4.060452 21 C 2.868653 4.867783 3.241457 2.399624 3.204975 22 C 1.742446 5.007859 4.655971 2.913078 3.869326 23 C 1.714434 5.994449 7.045706 4.523153 5.440983 24 C 2.542733 6.111924 6.619978 4.952348 5.915957 25 C 3.989325 7.100943 7.655709 6.409036 7.374320 26 C 4.705666 8.064350 9.002699 7.374486 8.331320 27 C 6.080911 9.115273 10.036145 8.708930 9.670814 28 C 6.766730 9.315159 9.904774 9.180268 10.145352 29 C 6.299619 8.505710 8.704460 8.434030 9.385375 30 C 4.983010 7.370209 7.497485 7.048899 7.999379 31 C 8.197665 10.559944 11.156636 10.608428 11.573047 32 H 7.361579 6.749548 5.444197 4.592655 3.649547 33 H 7.420138 7.277080 2.763057 4.940173 4.602364 34 H 3.020332 2.591755 4.487403 2.427916 2.779490 35 H 6.252614 2.667393 4.491046 6.024617 6.344371 36 H 3.734310 5.612578 3.021918 3.326653 4.056543 37 H 2.446132 6.592919 8.083352 5.293964 6.157519 38 H 4.432941 8.168796 9.356858 7.229677 8.159554 39 H 6.777875 9.927560 11.056979 9.500633 10.452827 40 H 7.123313 8.913699 8.831039 9.050152 9.980683 41 H 4.919710 6.874160 6.560283 6.602130 7.520921 42 H 5.273518 6.506829 2.257980 3.352411 3.524455 43 H 4.701549 6.969026 3.831067 2.598250 2.702390 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179795 6.620288 6.150424 0.000000 10 N 15.675323 14.237300 13.681890 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408459 12 C 1.322811 2.200085 1.340435 7.192820 14.600899 13 C 3.609778 2.432694 1.452947 4.913497 12.373301 14 C 4.480031 2.870681 2.438154 3.779272 11.382428 15 C 4.920206 3.733275 3.284908 3.583789 10.937192 16 C 5.540580 4.214362 4.201184 3.987121 11.053345 17 C 6.129949 5.168340 5.137741 4.764595 11.237382 18 C 6.401285 5.841178 5.510309 5.019204 11.068042 19 C 5.660067 5.353048 4.748572 4.984205 11.299132 20 C 4.759449 4.262498 3.534948 4.476958 11.385030 21 C 5.776296 4.330840 3.759663 2.408743 9.954525 22 C 7.082728 5.393568 5.046729 1.301571 8.877423 23 C 9.192679 7.256219 7.183627 2.307075 7.767973 24 C 9.298501 7.566934 7.257403 1.377009 6.865712 25 C 10.624843 8.980263 8.586808 2.459437 5.389943 26 C 11.804060 10.040033 9.744987 3.737119 4.831753 27 C 13.037231 11.342110 10.982275 4.876708 3.509237 28 C 13.209747 11.690752 11.193877 5.074622 2.595205 29 C 12.175859 10.803573 10.209437 4.229431 3.510142 30 C 10.849859 9.430172 8.869370 2.845905 4.832852 31 C 14.567794 13.096798 12.564542 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560903 16.157621 33 H 2.150605 3.228113 2.128866 7.340348 14.523642 34 H 5.852006 4.199245 4.459644 4.091611 11.162845 35 H 7.436386 6.922624 6.593577 5.452725 10.782608 36 H 6.025198 4.877269 4.034290 2.572543 9.729371 37 H 10.053636 8.034616 8.076672 3.349953 7.730836 38 H 11.848685 9.954045 9.787921 4.091144 5.633081 39 H 13.947636 12.179435 11.880913 5.839062 3.491421 40 H 12.490691 11.277779 10.588489 4.862311 3.493120 41 H 10.072692 8.805418 8.150387 2.479530 5.649043 42 H 3.933691 3.307774 2.068832 4.963539 12.162931 43 H 4.155324 2.793129 2.085135 5.137883 12.490868 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056006 3.614082 1.517783 0.000000 15 C 4.654850 4.120622 2.693073 1.573478 0.000000 16 C 5.038184 5.037462 3.893088 2.590238 1.478392 17 C 5.759783 5.733846 4.989417 3.827471 2.450420 18 C 6.331678 5.873816 5.309212 4.374399 2.812933 19 C 5.818015 4.965169 4.518235 3.898671 2.437181 20 C 4.878546 3.906473 3.186190 2.687681 1.468869 21 C 5.475390 4.790909 2.598835 1.468531 1.585098 22 C 6.609712 6.175654 3.886447 2.620482 2.680352 23 C 8.506556 8.407134 6.088700 4.793844 4.887821 24 C 8.795547 8.379669 6.047579 4.835642 4.717458 25 C 10.194087 9.650830 7.331266 6.190361 5.944780 26 C 11.282935 10.868212 8.495769 7.333908 7.184839 27 C 12.573555 12.061112 9.705409 8.585062 8.351781 28 C 12.879497 12.170497 9.899565 8.852738 8.472484 29 C 11.946570 11.104260 8.927261 7.939525 7.458285 30 C 10.582910 9.801019 7.599469 6.570233 6.128404 31 C 14.275236 13.507074 11.260936 10.247769 9.827318 32 H 1.080222 3.136797 4.463228 4.872366 5.422558 33 H 3.150749 1.079561 2.876238 4.063181 4.429517 34 H 5.114286 5.456708 4.160449 2.759038 2.218837 35 H 7.388894 6.923179 6.350475 5.378567 3.808660 36 H 5.948080 4.887853 2.756671 2.177050 2.211845 37 H 9.280635 9.331251 7.031296 5.734905 5.865353 38 H 11.217273 10.980710 8.581515 7.387987 7.381968 39 H 13.426792 12.996856 10.610767 9.476784 9.301065 40 H 12.369688 11.384680 9.321305 8.419791 7.838584 41 H 9.905308 8.995750 6.904401 5.948983 5.399731 42 H 4.146002 2.666483 1.086265 2.176917 2.909634 43 H 3.904388 3.175232 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348784 1.337110 0.000000 21 C 2.639436 3.736327 4.063111 3.647044 2.644789 22 C 3.099935 4.140125 4.651123 4.587265 3.859703 23 C 4.749011 5.598101 6.322289 6.625515 6.125568 24 C 4.816355 5.540998 5.958152 6.140095 5.726275 25 C 6.051697 6.590561 6.814264 7.020238 6.768565 26 C 7.167273 7.706671 8.040085 8.342167 8.096243 27 C 8.355364 8.782925 8.981278 9.285617 9.141816 28 C 8.586480 8.895761 8.866629 9.092120 9.055725 29 C 7.689957 7.958334 7.780409 7.903526 7.898095 30 C 6.382078 6.755504 6.678061 6.777943 6.667343 31 C 9.942745 10.175632 10.060959 10.290350 10.328303 32 H 5.565078 6.211103 6.909997 6.552798 5.720069 33 H 5.519521 6.128489 6.022469 4.935701 3.927295 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389708 4.380090 3.703761 2.710570 37 H 5.578365 6.372510 7.184018 7.592893 7.136253 38 H 7.267370 7.897201 8.411180 8.766371 8.440124 39 H 9.239978 9.677536 9.946976 10.301782 10.149785 40 H 8.149561 8.314515 7.949932 7.997625 8.087914 41 H 5.790906 6.124844 5.892753 5.867838 5.777449 42 H 4.306613 5.248780 5.273359 4.272656 2.967531 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721361 3.029044 2.508473 1.400524 27 C 7.279203 5.973951 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794738 29 C 6.491331 5.521347 4.950598 3.765263 2.421938 30 C 5.131741 4.136489 3.768437 2.486132 1.399973 31 C 8.829004 7.727454 6.621139 5.705849 4.230074 32 H 6.300762 7.323046 9.049691 9.458546 10.885552 33 H 5.007833 6.460116 8.795752 8.607183 9.783351 34 H 2.958771 3.073037 4.309340 4.679940 6.007718 35 H 4.901603 5.297824 6.721007 6.270088 6.935936 36 H 1.085128 2.129155 4.479519 3.911476 4.949053 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288579 4.840792 2.737953 2.738087 2.162528 39 H 8.220292 6.865581 5.071767 4.653484 3.404588 40 H 6.952172 6.157070 5.889969 4.632744 3.404698 41 H 4.482502 3.743044 4.034691 2.678467 2.147337 42 H 2.758340 4.153780 6.486902 6.217214 7.368742 43 H 3.079320 4.114850 6.092308 6.150180 7.437980 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916818 13.233460 13.607451 12.724213 11.350966 33 H 11.054327 12.178773 12.173417 11.038269 9.790372 34 H 6.978916 8.239975 8.644990 7.892835 6.566298 35 H 8.115242 8.935492 8.728627 7.652149 6.682427 36 H 6.252248 7.321420 7.322265 6.251593 4.964201 37 H 2.923183 4.253366 5.283254 5.303830 4.304289 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610638 9.731569 9.776917 8.708645 7.441599 43 H 8.506151 9.732157 10.013819 9.130638 7.814654 31 32 33 34 35 31 C 0.000000 32 H 15.015955 0.000000 33 H 13.462102 4.166288 0.000000 34 H 10.032668 5.508586 6.080832 0.000000 35 H 9.833016 7.932002 7.018374 4.190829 0.000000 36 H 8.640084 6.871128 4.871149 3.968232 5.152909 37 H 6.623098 9.745347 9.773915 5.012574 7.523085 38 H 4.583196 11.782325 11.260477 6.919315 8.556558 39 H 2.675308 14.049695 13.150999 9.044157 9.888508 40 H 2.676166 13.188674 11.224744 8.475824 7.744486 41 H 4.596527 10.717834 8.918614 6.129862 5.928059 42 H 11.084906 5.195144 2.573225 4.783074 6.261053 43 H 11.377273 4.811191 3.529849 4.756750 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590246 2.280097 0.000000 39 H 8.311046 4.707119 2.454274 0.000000 40 H 6.582347 6.321496 4.956177 4.302434 0.000000 41 H 4.185626 4.775817 4.295743 4.955199 2.475998 42 H 2.492355 7.493159 8.823844 10.686761 8.987073 43 H 3.221969 6.970024 8.510249 10.583706 9.587250 41 42 43 41 H 0.000000 42 H 6.647848 0.000000 43 H 7.215482 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252933 0.0642913 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3141759996 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2800450304 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000006 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2860 1719. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2253 2162. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001651 -0.000000272 0.000000099 2 9 -0.000000179 -0.000002510 -0.000000196 3 9 -0.000001502 0.000001093 0.000000028 4 8 0.000001498 0.000000603 0.000000121 5 1 0.000001723 0.000000653 0.000000191 6 7 0.000000352 0.000001936 0.000000079 7 7 0.000001454 0.000001384 0.000000226 8 7 0.000000546 0.000001789 0.000000175 9 7 0.000000036 0.000000012 0.000000001 10 7 -0.000001740 -0.000001481 -0.000000149 11 6 0.000001214 0.000001421 0.000000214 12 6 -0.000000078 0.000002135 0.000000199 13 6 0.000000445 0.000001923 0.000000096 14 6 0.000000577 0.000000856 0.000000132 15 6 -0.000000294 0.000000221 -0.000000060 16 6 0.000000171 -0.000000890 -0.000000019 17 6 -0.000000463 -0.000001627 -0.000000136 18 6 -0.000001637 -0.000001482 -0.000000274 19 6 -0.000001669 -0.000000368 -0.000000186 20 6 -0.000001010 0.000000154 -0.000000004 21 6 0.000000073 0.000000658 0.000000068 22 6 0.000000480 0.000000128 0.000000006 23 6 0.000001420 -0.000000706 0.000000039 24 6 0.000000469 -0.000000511 0.000000024 25 6 0.000000040 -0.000000689 -0.000000055 26 6 0.000000535 -0.000001034 -0.000000017 27 6 0.000000108 -0.000001144 -0.000000047 28 6 -0.000000897 -0.000001081 -0.000000064 29 6 -0.000001438 -0.000000823 -0.000000064 30 6 -0.000000953 -0.000000546 -0.000000081 31 6 -0.000001287 -0.000001437 -0.000000432 32 1 0.000001719 0.000001118 0.000000193 33 1 -0.000000680 0.000002559 0.000000131 34 1 0.000000895 -0.000001047 -0.000000010 35 1 -0.000001998 -0.000001980 -0.000000277 36 1 -0.000000520 0.000001120 0.000000037 37 1 0.000001972 -0.000001080 0.000000058 38 1 0.000001322 -0.000001120 0.000000006 39 1 0.000000534 -0.000001496 -0.000000095 40 1 -0.000002177 -0.000000698 -0.000000208 41 1 -0.000001368 -0.000000303 -0.000000118 42 1 -0.000000295 0.000002176 0.000000132 43 1 0.000000950 0.000002388 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002559 RMS 0.000001004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000048 Search for a local minimum. Step number 99 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 99 DE= -4.32D-11 DEPred=-5.14D-12 R= 8.41D+00 Trust test= 8.41D+00 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00130 0.00172 0.00295 0.00923 0.01121 Eigenvalues --- 0.01246 0.01506 0.01527 0.01585 0.01806 Eigenvalues --- 0.01883 0.01926 0.01972 0.02072 0.02097 Eigenvalues --- 0.02099 0.02151 0.02156 0.02167 0.02198 Eigenvalues --- 0.02205 0.02213 0.02227 0.02258 0.02381 Eigenvalues --- 0.02466 0.02527 0.02548 0.02610 0.02723 Eigenvalues --- 0.02840 0.03334 0.04974 0.05270 0.05501 Eigenvalues --- 0.05803 0.05953 0.06575 0.07048 0.07333 Eigenvalues --- 0.07674 0.08298 0.09159 0.10182 0.12215 Eigenvalues --- 0.13079 0.15149 0.15835 0.15910 0.15974 Eigenvalues --- 0.16001 0.16011 0.16019 0.16049 0.16124 Eigenvalues --- 0.16815 0.17840 0.18804 0.20373 0.20843 Eigenvalues --- 0.22031 0.22773 0.22888 0.22975 0.23865 Eigenvalues --- 0.23931 0.24419 0.24558 0.24782 0.24961 Eigenvalues --- 0.25019 0.25324 0.25667 0.26017 0.27965 Eigenvalues --- 0.29060 0.30149 0.30511 0.30806 0.32324 Eigenvalues --- 0.33253 0.33341 0.34408 0.34755 0.34998 Eigenvalues --- 0.35129 0.35192 0.35255 0.35344 0.35419 Eigenvalues --- 0.35437 0.35469 0.35606 0.35702 0.35791 Eigenvalues --- 0.35997 0.36167 0.36766 0.40677 0.41367 Eigenvalues --- 0.42347 0.42547 0.44416 0.45831 0.46649 Eigenvalues --- 0.46785 0.47918 0.48526 0.49088 0.50658 Eigenvalues --- 0.50948 0.51242 0.52229 0.52590 0.53347 Eigenvalues --- 0.55239 0.56781 0.56945 0.58279 0.61610 Eigenvalues --- 0.64721 0.68093 1.28612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-5.48503825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11969 0.88031 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 -0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 0.00000 -0.00000 0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 0.00000 0.00000 2.77576 R25 2.99540 0.00000 -0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 -0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55418 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 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0.02158 D91 0.00883 -0.00000 -0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 0.00000 -0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 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 0.000026 0.000004 NO Predicted change in Energy=-1.014754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708018 5.250780 7.303175 2 9 0 -1.091596 8.017411 3.885090 3 9 0 3.926295 9.708392 4.030376 4 8 0 3.114447 5.636646 4.849351 5 1 0 3.289071 5.419102 3.912021 6 7 0 5.231387 7.470076 0.931317 7 7 0 4.367675 6.040625 2.442253 8 7 0 4.965578 7.083336 3.067017 9 7 0 2.060498 7.508366 8.471418 10 7 0 -0.517319 9.401900 15.385948 11 6 0 4.551052 6.321894 1.164631 12 6 0 5.469516 7.922559 2.151310 13 6 0 4.957397 7.164387 4.517678 14 6 0 3.556724 6.923847 5.050521 15 6 0 2.444193 8.031709 4.946862 16 6 0 1.085413 7.559519 4.605689 17 6 0 0.142473 8.435563 4.209609 18 6 0 0.383036 9.854983 4.363855 19 6 0 1.671994 10.260663 4.334230 20 6 0 2.684649 9.396682 4.460441 21 6 0 3.107252 7.546351 6.302339 22 6 0 2.326220 6.878749 7.363690 23 6 0 1.051646 5.472479 8.871393 24 6 0 1.337712 6.723968 9.342312 25 6 0 0.940408 7.282708 10.649331 26 6 0 0.404734 6.470884 11.657034 27 6 0 0.025961 7.010881 12.875446 28 6 0 0.185282 8.382406 13.105143 29 6 0 0.725927 9.203138 12.109376 30 6 0 1.099103 8.652045 10.893582 31 6 0 -0.203261 8.946344 14.366570 32 1 0 4.181139 5.675177 0.382453 33 1 0 5.988403 8.832241 2.413388 34 1 0 0.853051 6.506302 4.692613 35 1 0 -0.451622 10.488727 4.658407 36 1 0 3.749275 8.320864 6.709080 37 1 0 0.490796 4.681473 9.347146 38 1 0 0.289759 5.404141 11.500315 39 1 0 -0.386548 6.375182 13.650465 40 1 0 0.849928 10.264905 12.289540 41 1 0 1.518241 9.281360 10.117775 42 1 0 5.348577 8.135742 4.806504 43 1 0 5.602515 6.381492 4.924304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213002 0.000000 3 F 5.958377 5.297146 0.000000 4 O 2.854502 4.928351 4.231895 0.000000 5 H 3.745395 5.093347 4.337979 0.977960 0.000000 6 N 7.611831 7.000319 4.039491 4.816004 4.106541 7 N 5.596981 5.982734 4.021127 2.743703 1.926109 8 N 5.649336 6.183130 2.983134 2.948952 2.508861 9 N 2.566267 5.588312 5.295675 4.211118 5.163576 10 N 9.354953 11.598118 12.197896 11.763789 12.728012 11 C 6.849222 6.489618 4.480087 4.013796 3.155278 12 C 6.915850 6.786986 3.016889 4.248668 3.757890 13 C 4.688214 6.141509 2.787937 2.416706 2.489207 14 C 3.360255 4.915384 2.988472 1.375851 1.905801 15 C 3.718565 3.691798 2.418231 2.488991 2.934353 16 C 3.604766 2.338439 3.608219 2.806028 3.149392 17 C 4.707857 1.342792 3.996189 4.132292 4.369059 18 C 5.620841 2.404252 3.561935 5.048829 5.322239 19 C 5.823646 3.587664 2.340770 4.871094 5.121905 20 C 5.120883 4.061212 1.350482 3.804452 4.060448 21 C 2.868653 4.867783 3.241461 2.399624 3.204974 22 C 1.742446 5.007862 4.655975 2.913078 3.869324 23 C 1.714434 5.994447 7.045709 4.523154 5.440983 24 C 2.542733 6.111940 6.619986 4.952348 5.915956 25 C 3.989326 7.100972 7.655719 6.409035 7.374320 26 C 4.705666 8.064358 9.002709 7.374486 8.331318 27 C 6.080911 9.115292 10.036156 8.708930 9.670813 28 C 6.766731 9.315204 9.904788 9.180267 10.145352 29 C 6.299619 8.505776 8.704475 8.434029 9.385375 30 C 4.983011 7.370270 7.497499 7.048898 7.999379 31 C 8.197666 10.559994 11.156651 10.608427 11.573046 32 H 7.361577 6.749538 5.444181 4.592657 3.649549 33 H 7.420146 7.277104 2.763074 4.940179 4.602370 34 H 3.020320 2.591755 4.487400 2.427917 2.779482 35 H 6.252593 2.667394 4.491047 6.024616 6.344365 36 H 3.734312 5.612578 3.021924 3.326653 4.056543 37 H 2.446132 6.592913 8.083354 5.293964 6.157518 38 H 4.432941 8.168781 9.356867 7.229677 8.159553 39 H 6.777875 9.927566 11.056990 9.500632 10.452825 40 H 7.123314 8.913783 8.831055 9.050151 9.980683 41 H 4.919712 6.874241 6.560298 6.602129 7.520922 42 H 5.273522 6.506830 2.257984 3.352411 3.524457 43 H 4.701558 6.969026 3.831069 2.598249 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179800 6.620284 6.150423 0.000000 10 N 15.675328 14.237296 13.681885 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810231 15.408461 12 C 1.322811 2.200085 1.340435 7.192825 14.600900 13 C 3.609779 2.432695 1.452947 4.913492 12.373289 14 C 4.480034 2.870677 2.438154 3.779271 11.382426 15 C 4.920212 3.733265 3.284907 3.583797 10.937207 16 C 5.540588 4.214349 4.201184 3.987137 11.053375 17 C 6.129960 5.168328 5.137741 4.764613 11.237424 18 C 6.401297 5.841167 5.510310 5.019219 11.068082 19 C 5.660076 5.353035 4.748572 4.984215 11.299161 20 C 4.759454 4.262485 3.534946 4.476968 11.385049 21 C 5.776300 4.330836 3.759663 2.408743 9.954524 22 C 7.082732 5.393564 5.046729 1.301571 8.877422 23 C 9.192684 7.256217 7.183628 2.307075 7.767974 24 C 9.298506 7.566931 7.257402 1.377009 6.865712 25 C 10.624849 8.980260 8.586806 2.459437 5.389943 26 C 11.804066 10.040031 9.744988 3.737121 4.831753 27 C 13.037236 11.342107 10.982275 4.876709 3.509237 28 C 13.209753 11.690748 11.193873 5.074622 2.595205 29 C 12.175864 10.803568 10.209430 4.229429 3.510141 30 C 10.849864 9.430167 8.869364 2.845902 4.832852 31 C 14.567799 13.096793 12.564537 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560902 16.157624 33 H 2.150605 3.228113 2.128866 7.340355 14.523644 34 H 5.852011 4.199233 4.459643 4.091629 11.162877 35 H 7.436399 6.922613 6.593578 5.452738 10.782655 36 H 6.025200 4.877265 4.034290 2.572539 9.729363 37 H 10.053641 8.034615 8.076673 3.349953 7.730838 38 H 11.848692 9.954044 9.787926 4.091148 5.633081 39 H 13.947642 12.179433 11.880915 5.839064 3.491421 40 H 12.490696 11.277772 10.588479 4.862308 3.493120 41 H 10.072697 8.805412 8.150377 2.479525 5.649042 42 H 3.933690 3.307774 2.068832 4.963533 12.162916 43 H 4.155321 2.793134 2.085135 5.137874 12.490846 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614087 1.517783 0.000000 15 C 4.654846 4.120631 2.693072 1.573477 0.000000 16 C 5.038179 5.037473 3.893088 2.590238 1.478393 17 C 5.759779 5.733861 4.989418 3.827471 2.450420 18 C 6.331675 5.873832 5.309213 4.374399 2.812933 19 C 5.818009 4.965183 4.518235 3.898669 2.437180 20 C 4.878539 3.906483 3.186189 2.687680 1.468870 21 C 5.475389 4.790915 2.598835 1.468531 1.585098 22 C 6.609712 6.175658 3.886447 2.620482 2.680353 23 C 8.506558 8.407139 6.088701 4.793845 4.887820 24 C 8.795549 8.379674 6.047576 4.835642 4.717464 25 C 10.194089 9.650834 7.331260 6.190361 5.944790 26 C 11.282937 10.868218 8.495769 7.333909 7.184843 27 C 12.573557 12.061117 9.705406 8.585063 8.351789 28 C 12.879499 12.170499 9.899556 8.852737 8.472498 29 C 11.946572 11.104260 8.927246 7.939522 7.458303 30 C 10.582913 9.801019 7.599455 6.570231 6.128422 31 C 14.275237 13.507076 11.260925 10.247767 9.827332 32 H 1.080222 3.136796 4.463228 4.872364 5.422550 33 H 3.150749 1.079561 2.876238 4.063188 4.429533 34 H 5.114281 5.456716 4.160449 2.759038 2.218838 35 H 7.388891 6.923195 6.350474 5.378565 3.808660 36 H 5.948078 4.887857 2.756672 2.177050 2.211845 37 H 9.280636 9.331256 7.031298 5.734906 5.865351 38 H 11.217274 10.980720 8.581522 7.387991 7.381967 39 H 13.426794 12.996863 10.610768 9.476786 9.301069 40 H 12.369691 11.384678 9.321285 8.419787 7.838607 41 H 9.905310 8.995748 6.904380 5.948979 5.399756 42 H 4.146002 2.666483 1.086265 2.176917 2.909634 43 H 3.904390 3.175228 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384524 1.351616 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736326 4.063109 3.647041 2.644789 22 C 3.099939 4.140127 4.651123 4.587263 3.859705 23 C 4.749011 5.598098 6.322284 6.625510 6.125567 24 C 4.816367 5.541011 5.958162 6.140101 5.726282 25 C 6.051716 6.590585 6.814284 7.020252 6.768577 26 C 7.167281 7.706678 8.040090 8.342172 8.096250 27 C 8.355377 8.782940 8.981291 9.285627 9.141826 28 C 8.586507 8.895796 8.866662 9.092144 9.055742 29 C 7.689995 7.958386 7.780460 7.903562 7.898118 30 C 6.382115 6.755553 6.678109 6.777976 6.667364 31 C 9.942774 10.175671 10.060997 10.290377 10.328321 32 H 5.565069 6.211093 6.909988 6.552788 5.720058 33 H 5.519539 6.128512 6.022496 4.935728 3.927316 34 H 1.082042 2.111933 3.397449 3.859317 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478513 4.389708 4.380087 3.703758 2.710570 37 H 5.578363 6.372504 7.184010 7.592886 7.136251 38 H 7.267364 7.897190 8.411168 8.766365 8.440125 39 H 9.239984 9.677541 9.946979 10.301786 10.149792 40 H 8.149609 8.314582 7.950000 7.997673 8.087942 41 H 5.790956 6.124912 5.892820 5.867885 5.777477 42 H 4.306614 5.248781 5.273360 4.272657 2.967532 43 H 4.679047 5.877250 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093685 4.721362 3.029043 2.508473 1.400524 27 C 7.279205 5.973952 4.410345 3.779689 2.421918 28 C 7.450842 6.309428 5.209885 4.270528 2.794739 29 C 6.491328 5.521345 4.950600 3.765263 2.421938 30 C 5.131738 4.136488 3.768439 2.486132 1.399974 31 C 8.829003 7.727454 6.621140 5.705849 4.230074 32 H 6.300759 7.323044 9.049691 9.458547 10.885554 33 H 5.007842 6.460124 8.795760 8.607190 9.783357 34 H 2.958773 3.073044 4.309343 4.679955 6.007739 35 H 4.901599 5.297821 6.720998 6.270095 6.935956 36 H 1.085128 2.129154 4.479519 3.911473 4.949049 37 H 4.931959 3.482944 1.080086 2.211126 2.943512 38 H 6.288584 4.840796 2.737950 2.738088 2.162528 39 H 8.220295 6.865583 5.071765 4.653484 3.404588 40 H 6.952167 6.157068 5.889971 4.632744 3.404698 41 H 4.482496 3.743041 4.034694 2.678468 2.147337 42 H 2.758340 4.153779 6.486903 6.217210 7.368735 43 H 3.079321 4.114849 6.092309 6.150173 7.437968 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916818 13.233460 13.607454 12.724218 11.350970 33 H 11.054336 12.178781 12.173421 11.038269 9.790373 34 H 6.978926 8.239990 8.645019 7.892874 6.566336 35 H 8.115244 8.935504 8.728665 7.652209 6.682481 36 H 6.252250 7.321420 7.322258 6.251579 4.964187 37 H 2.923180 4.253365 5.283256 5.303834 4.304293 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610638 9.731566 9.776905 8.708626 7.441580 43 H 8.506149 9.732150 10.013801 9.130611 7.814629 31 32 33 34 35 31 C 0.000000 32 H 15.015958 0.000000 33 H 13.462105 4.166288 0.000000 34 H 10.032698 5.508577 6.080847 0.000000 35 H 9.833059 7.931993 7.018402 4.190829 0.000000 36 H 8.640076 6.871126 4.871157 3.968234 5.152904 37 H 6.623100 9.745347 9.773922 5.012575 7.523073 38 H 4.583196 11.782323 11.260490 6.919311 8.556539 39 H 2.675308 14.049695 13.151009 9.044165 9.888509 40 H 2.676166 13.188680 11.224741 8.475872 7.744567 41 H 4.596527 10.717839 8.918612 6.129911 5.928136 42 H 11.084892 5.195144 2.573226 4.783075 6.261053 43 H 11.377253 4.811195 3.529841 4.756750 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590254 2.280088 0.000000 39 H 8.311049 4.707116 2.454274 0.000000 40 H 6.582328 6.321501 4.956177 4.302434 0.000000 41 H 4.185603 4.775822 4.295743 4.955198 2.475997 42 H 2.492355 7.493160 8.823853 10.686762 8.987046 43 H 3.221970 6.970027 8.510259 10.583705 9.587215 41 42 43 41 H 0.000000 42 H 6.647821 0.000000 43 H 7.215448 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252927 0.0642911 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3137059006 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2795749444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000010 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2166. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 1871 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2166. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3068 2922. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001661 -0.000000441 0.000000131 2 9 -0.000000075 -0.000002501 -0.000000140 3 9 -0.000001371 0.000001097 -0.000000009 4 8 0.000001465 0.000000594 0.000000117 5 1 0.000001732 0.000000656 0.000000178 6 7 0.000000269 0.000001957 0.000000069 7 7 0.000001531 0.000001324 0.000000111 8 7 0.000000577 0.000001874 0.000000251 9 7 -0.000000195 -0.000000009 0.000000074 10 7 -0.000001739 -0.000001542 -0.000000341 11 6 0.000001094 0.000001388 0.000000242 12 6 -0.000000011 0.000002073 0.000000240 13 6 0.000000420 0.000001912 0.000000088 14 6 0.000000560 0.000000761 0.000000020 15 6 -0.000000107 0.000000275 -0.000000146 16 6 0.000000080 -0.000000900 -0.000000029 17 6 -0.000000685 -0.000001497 -0.000000169 18 6 -0.000001429 -0.000001542 -0.000000177 19 6 -0.000001612 -0.000000473 -0.000000152 20 6 -0.000001378 0.000000375 -0.000000102 21 6 0.000000211 0.000000605 0.000000146 22 6 0.000000447 0.000000146 0.000000080 23 6 0.000001540 -0.000000596 0.000000034 24 6 0.000000494 -0.000000442 -0.000000007 25 6 0.000000059 -0.000000649 -0.000000040 26 6 0.000000690 -0.000000985 -0.000000153 27 6 0.000000165 -0.000001379 -0.000000048 28 6 -0.000000861 -0.000001248 -0.000000334 29 6 -0.000001445 -0.000000629 -0.000000322 30 6 -0.000001013 -0.000000746 -0.000000179 31 6 -0.000001460 -0.000001132 0.000000279 32 1 0.000001716 0.000001133 0.000000177 33 1 -0.000000675 0.000002596 0.000000158 34 1 0.000000883 -0.000001154 -0.000000007 35 1 -0.000002001 -0.000001973 -0.000000269 36 1 -0.000000477 0.000001164 0.000000051 37 1 0.000001990 -0.000001090 0.000000045 38 1 0.000001419 -0.000001132 0.000000069 39 1 0.000000593 -0.000001512 -0.000000003 40 1 -0.000002293 -0.000000635 -0.000000204 41 1 -0.000001455 -0.000000286 -0.000000131 42 1 -0.000000307 0.000002209 0.000000146 43 1 0.000000993 0.000002352 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000115 Search for a local minimum. Step number 100 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 100 DE= 4.55D-11 DEPred=-1.01D-11 R=-4.48D+00 Trust test=-4.48D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00177 0.00248 0.00342 0.00893 0.01108 Eigenvalues --- 0.01232 0.01474 0.01509 0.01582 0.01807 Eigenvalues --- 0.01883 0.01929 0.01948 0.02056 0.02095 Eigenvalues --- 0.02098 0.02144 0.02153 0.02163 0.02197 Eigenvalues --- 0.02204 0.02213 0.02229 0.02257 0.02363 Eigenvalues --- 0.02469 0.02532 0.02544 0.02605 0.02719 Eigenvalues --- 0.02811 0.03340 0.04752 0.05287 0.05493 Eigenvalues --- 0.05705 0.05912 0.06551 0.06876 0.07308 Eigenvalues --- 0.07657 0.08294 0.09083 0.10044 0.12218 Eigenvalues --- 0.13059 0.14756 0.15803 0.15883 0.15952 Eigenvalues --- 0.16000 0.16003 0.16011 0.16049 0.16122 Eigenvalues --- 0.16716 0.17780 0.18774 0.20332 0.20808 Eigenvalues --- 0.22030 0.22434 0.22855 0.22971 0.23865 Eigenvalues --- 0.23934 0.24414 0.24527 0.24689 0.24963 Eigenvalues --- 0.25020 0.25337 0.25573 0.26020 0.27992 Eigenvalues --- 0.29197 0.29648 0.30475 0.30705 0.32261 Eigenvalues --- 0.33241 0.33594 0.34323 0.34749 0.34988 Eigenvalues --- 0.35094 0.35163 0.35254 0.35346 0.35419 Eigenvalues --- 0.35435 0.35459 0.35626 0.35710 0.35791 Eigenvalues --- 0.35998 0.36191 0.36765 0.40530 0.41216 Eigenvalues --- 0.42290 0.42547 0.44551 0.45827 0.46631 Eigenvalues --- 0.46651 0.47880 0.48627 0.48939 0.50459 Eigenvalues --- 0.50669 0.51210 0.52151 0.52544 0.53322 Eigenvalues --- 0.55372 0.56784 0.56951 0.58232 0.61633 Eigenvalues --- 0.64728 0.68455 1.28465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.60082175D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26257 0.73743 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 -0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 -0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 -0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00001 2.97345 R22 2.77512 0.00000 -0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 -0.00000 -0.00000 -0.00000 2.79375 R24 2.77576 0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 -0.00000 -0.00000 -0.00000 2.73613 R29 2.55418 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 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0.00883 -0.00000 0.00000 -0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 -0.00000 -0.00000 0.00000 -0.00000 3.13435 D94 -0.00617 -0.00000 -0.00000 0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 -0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 -0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 0.00000 -0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 -0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 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 0.000027 0.000004 NO Predicted change in Energy=-6.460509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708025 5.250775 7.303178 2 9 0 -1.091580 8.017440 3.885084 3 9 0 3.926325 9.708397 4.030421 4 8 0 3.114438 5.636646 4.849347 5 1 0 3.289074 5.419097 3.912021 6 7 0 5.231337 7.470082 0.931311 7 7 0 4.367692 6.040598 2.442254 8 7 0 4.965573 7.083325 3.067013 9 7 0 2.060502 7.508362 8.471420 10 7 0 -0.517338 9.401900 15.385940 11 6 0 4.551041 6.321877 1.164631 12 6 0 5.469470 7.922567 2.151301 13 6 0 4.957400 7.164374 4.517674 14 6 0 3.556728 6.923842 5.050523 15 6 0 2.444203 8.031715 4.946871 16 6 0 1.085422 7.559536 4.605696 17 6 0 0.142490 8.435586 4.209608 18 6 0 0.383062 9.855003 4.363851 19 6 0 1.672023 10.260679 4.334237 20 6 0 2.684669 9.396690 4.460460 21 6 0 3.107263 7.546343 6.302343 22 6 0 2.326227 6.878743 7.363693 23 6 0 1.051651 5.472475 8.871395 24 6 0 1.337715 6.723964 9.342313 25 6 0 0.940407 7.282705 10.649331 26 6 0 0.404763 6.470876 11.657044 27 6 0 0.025985 7.010874 12.875454 28 6 0 0.185272 8.382405 13.105138 29 6 0 0.725888 9.203143 12.109360 30 6 0 1.099068 8.652048 10.893568 31 6 0 -0.203276 8.946343 14.366563 32 1 0 4.181137 5.675151 0.382457 33 1 0 5.988333 8.832265 2.413375 34 1 0 0.853051 6.506321 4.692622 35 1 0 -0.451596 10.488754 4.658389 36 1 0 3.749292 8.320850 6.709086 37 1 0 0.490798 4.681470 9.347147 38 1 0 0.289816 5.404128 11.500335 39 1 0 -0.386501 6.375171 13.650483 40 1 0 0.849862 10.264914 12.289514 41 1 0 1.518184 9.281368 10.117753 42 1 0 5.348588 8.135725 4.806501 43 1 0 5.602514 6.381473 4.924294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213022 0.000000 3 F 5.958371 5.297153 0.000000 4 O 2.854501 4.928344 4.231897 0.000000 5 H 3.745396 5.093353 4.337995 0.977960 0.000000 6 N 7.611816 7.000261 4.039504 4.815990 4.106526 7 N 5.596984 5.982752 4.021172 2.743705 1.926108 8 N 5.649332 6.183116 2.983151 2.948948 2.508852 9 N 2.566267 5.588315 5.295651 4.211117 5.163578 10 N 9.354952 11.598111 12.197865 11.763789 12.728013 11 C 6.849215 6.489605 4.480127 4.013789 3.155268 12 C 6.915835 6.786927 3.016881 4.248654 3.757874 13 C 4.688212 6.141502 2.787935 2.416706 2.489200 14 C 3.360254 4.915381 2.988470 1.375851 1.905803 15 C 3.718571 3.691796 2.418228 2.488992 2.934365 16 C 3.604777 2.338439 3.608224 2.806025 3.149404 17 C 4.707876 1.342792 3.996194 4.132288 4.369068 18 C 5.620862 2.404251 3.561935 5.048827 5.322247 19 C 5.823663 3.587668 2.340769 4.871097 5.121917 20 C 5.120888 4.061213 1.350483 3.804453 4.060460 21 C 2.868653 4.867788 3.241446 2.399623 3.204976 22 C 1.742446 5.007870 4.655960 2.913077 3.869326 23 C 1.714434 5.994463 7.045695 4.523153 5.440984 24 C 2.542733 6.111948 6.619965 4.952347 5.915957 25 C 3.989325 7.100975 7.655694 6.409035 7.374321 26 C 4.705666 8.064383 9.002685 7.374484 8.331319 27 C 6.080911 9.115311 10.036130 8.708929 9.670814 28 C 6.766730 9.315200 9.904758 9.180267 10.145354 29 C 6.299619 8.505751 8.704444 8.434029 9.385377 30 C 4.983010 7.370245 7.497469 7.048898 7.999381 31 C 8.197665 10.559989 11.156620 10.608427 11.573048 32 H 7.361573 6.749538 5.444230 4.592651 3.649543 33 H 7.420126 7.277021 2.763027 4.940162 4.602352 34 H 3.020327 2.591755 4.487406 2.427914 2.779496 35 H 6.252623 2.667390 4.491046 6.024617 6.344375 36 H 3.734311 5.612583 3.021899 3.326652 4.056543 37 H 2.446132 6.592932 8.083342 5.293964 6.157519 38 H 4.432941 8.168826 9.356845 7.229675 8.159552 39 H 6.777875 9.927598 11.056965 9.500631 10.452826 40 H 7.123313 8.913741 8.831022 9.050152 9.980686 41 H 4.919711 6.874194 6.560267 6.602130 7.520924 42 H 5.273522 6.506825 2.257971 3.352410 3.524452 43 H 4.701554 6.969021 3.831063 2.598251 2.702382 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179786 6.620294 6.150423 0.000000 10 N 15.675315 14.237306 13.681889 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408460 12 C 1.322811 2.200085 1.340435 7.192810 14.600889 13 C 3.609779 2.432693 1.452946 4.913496 12.373297 14 C 4.480023 2.870688 2.438153 3.779271 11.382426 15 C 4.920191 3.733292 3.284908 3.583792 10.937197 16 C 5.540553 4.214374 4.201178 3.987132 11.053362 17 C 6.129910 5.168350 5.137730 4.764615 11.237417 18 C 6.401246 5.841190 5.510299 5.019228 11.068084 19 C 5.660041 5.353066 4.748569 4.984220 11.299157 20 C 4.759436 4.262519 3.534950 4.476959 11.385034 21 C 5.776288 4.330847 3.759663 2.408743 9.954524 22 C 7.082718 5.393573 5.046728 1.301571 8.877422 23 C 9.192668 7.256221 7.183626 2.307075 7.767973 24 C 9.298491 7.566938 7.257402 1.377009 6.865712 25 C 10.624834 8.980268 8.586807 2.459437 5.389943 26 C 11.804050 10.040035 9.744984 3.737118 4.831753 27 C 13.037221 11.342113 10.982272 4.876708 3.509237 28 C 13.209739 11.690757 11.193876 5.074622 2.595205 29 C 12.175852 10.803581 10.209437 4.229431 3.510141 30 C 10.849851 9.430179 8.869369 2.845905 4.832852 31 C 14.567786 13.096803 12.564540 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560904 16.157625 33 H 2.150605 3.228113 2.128866 7.340332 14.523625 34 H 5.851981 4.199256 4.459638 4.091618 11.162859 35 H 7.436345 6.922635 6.593568 5.452758 10.782668 36 H 6.025193 4.877276 4.034291 2.572542 9.729368 37 H 10.053625 8.034618 8.076670 3.349953 7.730836 38 H 11.848674 9.954044 9.787918 4.091144 5.633081 39 H 13.947626 12.179437 11.880910 5.839062 3.491421 40 H 12.490684 11.277787 10.588489 4.862312 3.493120 41 H 10.072685 8.805428 8.150387 2.479531 5.649042 42 H 3.933692 3.307775 2.068832 4.963539 12.162928 43 H 4.155329 2.793117 2.085134 5.137882 12.490861 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056005 3.614072 1.517783 0.000000 15 C 4.654853 4.120603 2.693074 1.573480 0.000000 16 C 5.038179 5.037432 3.893085 2.590238 1.478391 17 C 5.759772 5.733806 4.989413 3.827470 2.450419 18 C 6.331669 5.873775 5.309210 4.374400 2.812933 19 C 5.818016 4.965136 4.518236 3.898674 2.437183 20 C 4.878555 3.906451 3.186190 2.687682 1.468869 21 C 5.475390 4.790899 2.598836 1.468530 1.585099 22 C 6.609710 6.175643 3.886448 2.620481 2.680353 23 C 8.506552 8.407124 6.088701 4.793844 4.887821 24 C 8.795545 8.379659 6.047579 4.835641 4.717460 25 C 10.194086 9.650820 7.331265 6.190360 5.944784 26 C 11.282932 10.868202 8.495767 7.333906 7.184842 27 C 12.573553 12.061102 9.705406 8.585061 8.351786 28 C 12.879496 12.170487 9.899563 8.852737 8.472489 29 C 11.946572 11.104250 8.927260 7.939524 7.458290 30 C 10.582912 9.801009 7.599468 6.570233 6.128409 31 C 14.275236 13.507064 11.260933 10.247768 9.827323 32 H 1.080222 3.136796 4.463227 4.872367 5.422566 33 H 3.150749 1.079561 2.876240 4.063167 4.429485 34 H 5.114280 5.456682 4.160447 2.759037 2.218837 35 H 7.388882 6.923137 6.350475 5.378571 3.808662 36 H 5.948081 4.887846 2.756673 2.177049 2.211845 37 H 9.280629 9.331242 7.031298 5.734905 5.865353 38 H 11.217267 10.980701 8.581513 7.387985 7.381970 39 H 13.426789 12.996846 10.610764 9.476782 9.301069 40 H 12.369692 11.384670 9.321304 8.419790 7.838590 41 H 9.905311 8.995740 6.904400 5.948983 5.399736 42 H 4.146003 2.666484 1.086265 2.176918 2.909635 43 H 3.904384 3.175242 1.092908 2.120222 3.563530 16 17 18 19 20 16 C 0.000000 17 C 1.346652 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777403 2.384527 1.351618 0.000000 20 C 2.440045 2.729345 2.348783 1.337110 0.000000 21 C 2.639437 3.736332 4.063119 3.647051 2.644788 22 C 3.099940 4.140136 4.651136 4.587274 3.859702 23 C 4.749016 5.598112 6.322303 6.625524 6.125566 24 C 4.816365 5.541017 5.958175 6.140109 5.726276 25 C 6.051709 6.590587 6.814294 7.020256 6.768567 26 C 7.167286 7.706697 8.040115 8.342185 8.096245 27 C 8.355378 8.782954 8.981312 9.285638 9.141819 28 C 8.586495 8.895793 8.866666 9.092142 9.055729 29 C 7.689973 7.958366 7.780447 7.903549 7.898098 30 C 6.382092 6.755533 6.678096 6.777964 6.667346 31 C 9.942761 10.175666 10.060999 10.290374 10.328307 32 H 5.565080 6.211100 6.909996 6.552808 5.720086 33 H 5.519479 6.128433 6.022409 4.935647 3.927254 34 H 1.082042 2.111934 3.397448 3.859322 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326851 36 H 3.478513 4.389713 4.380098 3.703767 2.710567 37 H 5.578369 6.372520 7.184030 7.592900 7.136251 38 H 7.267381 7.897224 8.411206 8.766387 8.440125 39 H 9.239992 9.677565 9.947009 10.301802 10.149788 40 H 8.149578 8.314548 7.949972 7.997649 8.087918 41 H 5.790920 6.124872 5.892787 5.867859 5.777452 42 H 4.306612 5.248777 5.273359 4.272657 2.967531 43 H 4.679045 5.877247 6.294616 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721360 3.029045 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450842 6.309428 5.209884 4.270528 2.794738 29 C 6.491331 5.521347 4.950598 3.765263 2.421938 30 C 5.131742 4.136489 3.768437 2.486132 1.399973 31 C 8.829004 7.727454 6.621139 5.705849 4.230074 32 H 6.300764 7.323045 9.049687 9.458545 10.885553 33 H 5.007817 6.460102 8.795739 8.607168 9.783335 34 H 2.958770 3.073039 4.309342 4.679946 6.007727 35 H 4.901616 5.297844 6.721028 6.270121 6.935979 36 H 1.085128 2.129154 4.479519 3.911474 4.949052 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288578 4.840792 2.737954 2.738087 2.162528 39 H 8.220291 6.865581 5.071767 4.653484 3.404588 40 H 6.952172 6.157070 5.889968 4.632744 3.404698 41 H 4.482503 3.743044 4.034690 2.678467 2.147337 42 H 2.758342 4.153782 6.486905 6.217214 7.368742 43 H 3.079322 4.114852 6.092310 6.150179 7.437977 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916816 13.233459 13.607454 12.724219 11.350970 33 H 11.054312 12.178758 12.173401 11.038251 9.790355 34 H 6.978925 8.239986 8.645002 7.892847 6.566308 35 H 8.115286 8.935541 8.728681 7.652204 6.682477 36 H 6.252246 7.321418 7.322262 6.251590 4.964199 37 H 2.923184 4.253367 5.283254 5.303830 4.304289 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610637 9.731567 9.776915 8.708644 7.441599 43 H 8.506147 9.732152 10.013813 9.130634 7.814651 31 32 33 34 35 31 C 0.000000 32 H 15.015959 0.000000 33 H 13.462085 4.166288 0.000000 34 H 10.032681 5.508586 6.080797 0.000000 35 H 9.833074 7.931998 7.018313 4.190829 0.000000 36 H 8.640081 6.871132 4.871137 3.968231 5.152924 37 H 6.623098 9.745341 9.773903 5.012576 7.523105 38 H 4.583196 11.782320 11.260464 6.919323 8.556596 39 H 2.675308 14.049693 13.150985 9.044168 9.888557 40 H 2.676166 13.188682 11.224726 8.475837 7.744544 41 H 4.596527 10.717841 8.918596 6.129872 5.928108 42 H 11.084903 5.195146 2.573226 4.783072 6.261056 43 H 11.377267 4.811184 3.529866 4.756749 7.320705 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590244 2.280099 0.000000 39 H 8.311044 4.707120 2.454274 0.000000 40 H 6.582344 6.321495 4.956177 4.302434 0.000000 41 H 4.185624 4.775816 4.295743 4.955198 2.475998 42 H 2.492358 7.493161 8.823843 10.686759 8.987072 43 H 3.221971 6.970027 8.510246 10.583700 9.587246 41 42 43 41 H 0.000000 42 H 6.647848 0.000000 43 H 7.215480 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252929 0.0642912 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3139328690 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2798019068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000026 0.000027 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1333 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3136 1148. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001720 -0.000000251 0.000000095 2 9 -0.000000224 -0.000002496 -0.000000197 3 9 -0.000001320 0.000001187 -0.000000082 4 8 0.000001556 0.000000616 0.000000197 5 1 0.000001710 0.000000648 0.000000107 6 7 0.000000420 0.000001823 0.000000331 7 7 0.000001142 0.000001393 0.000000156 8 7 0.000000518 0.000001868 0.000000143 9 7 -0.000000010 -0.000000020 -0.000000127 10 7 -0.000001725 -0.000001531 -0.000000280 11 6 0.000001256 0.000001446 0.000000062 12 6 0.000000139 0.000002193 0.000000077 13 6 0.000000432 0.000001870 0.000000308 14 6 0.000000456 0.000000973 0.000000106 15 6 -0.000000189 -0.000000054 0.000000171 16 6 0.000000131 -0.000000907 -0.000000104 17 6 -0.000000292 -0.000001644 -0.000000139 18 6 -0.000001439 -0.000001244 -0.000000171 19 6 -0.000002055 -0.000000650 -0.000000125 20 6 -0.000001168 0.000000304 -0.000000126 21 6 0.000000015 0.000000688 -0.000000026 22 6 0.000000508 0.000000193 0.000000067 23 6 0.000001412 -0.000000762 0.000000102 24 6 0.000000489 -0.000000468 0.000000001 25 6 0.000000029 -0.000000726 -0.000000031 26 6 0.000000549 -0.000001027 0.000000017 27 6 0.000000127 -0.000001285 -0.000000153 28 6 -0.000000885 -0.000001079 -0.000000127 29 6 -0.000001409 -0.000000816 -0.000000170 30 6 -0.000000957 -0.000000499 -0.000000091 31 6 -0.000001364 -0.000001293 -0.000000117 32 1 0.000001682 0.000001126 0.000000199 33 1 -0.000000662 0.000002488 0.000000110 34 1 0.000000893 -0.000001007 -0.000000009 35 1 -0.000001946 -0.000002025 -0.000000262 36 1 -0.000000511 0.000001106 0.000000053 37 1 0.000001959 -0.000001098 0.000000083 38 1 0.000001329 -0.000001126 0.000000000 39 1 0.000000514 -0.000001503 -0.000000060 40 1 -0.000002185 -0.000000666 -0.000000192 41 1 -0.000001362 -0.000000309 -0.000000116 42 1 -0.000000277 0.000002184 0.000000115 43 1 0.000000995 0.000002379 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002496 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000057 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= 1.27D-11 DEPred=-6.46D-11 R=-1.97D-01 Trust test=-1.97D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 Eigenvalues --- 0.00135 0.00177 0.00304 0.00935 0.01119 Eigenvalues --- 0.01243 0.01502 0.01544 0.01586 0.01806 Eigenvalues --- 0.01884 0.01927 0.01979 0.02070 0.02099 Eigenvalues --- 0.02101 0.02152 0.02157 0.02166 0.02197 Eigenvalues --- 0.02205 0.02213 0.02227 0.02260 0.02369 Eigenvalues --- 0.02466 0.02532 0.02562 0.02598 0.02720 Eigenvalues --- 0.02868 0.03336 0.04896 0.05306 0.05472 Eigenvalues --- 0.05799 0.05961 0.06561 0.07091 0.07320 Eigenvalues --- 0.07676 0.08297 0.09131 0.10160 0.12179 Eigenvalues --- 0.13137 0.15093 0.15804 0.15892 0.15960 Eigenvalues --- 0.16001 0.16004 0.16012 0.16051 0.16128 Eigenvalues --- 0.16825 0.17840 0.18849 0.20415 0.20849 Eigenvalues --- 0.22021 0.22529 0.22839 0.22966 0.23867 Eigenvalues --- 0.23951 0.24434 0.24578 0.24753 0.24956 Eigenvalues --- 0.25019 0.25381 0.25684 0.26023 0.28080 Eigenvalues --- 0.29054 0.30114 0.30624 0.30832 0.32339 Eigenvalues --- 0.33086 0.33392 0.34402 0.34763 0.34986 Eigenvalues --- 0.35110 0.35172 0.35254 0.35344 0.35419 Eigenvalues --- 0.35423 0.35449 0.35611 0.35688 0.35794 Eigenvalues --- 0.35998 0.36155 0.36685 0.40669 0.41080 Eigenvalues --- 0.42279 0.42545 0.44422 0.45830 0.46644 Eigenvalues --- 0.46802 0.47950 0.48487 0.49135 0.50686 Eigenvalues --- 0.50820 0.51321 0.52197 0.52678 0.53301 Eigenvalues --- 0.55512 0.56625 0.56962 0.58289 0.61598 Eigenvalues --- 0.64762 0.68012 1.28478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-5.11872524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88104 0.11896 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 0.00000 -0.00000 2.49975 R9 2.55991 0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 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0.00088 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 0.00000 0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.191257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708057 5.250761 7.303187 2 9 0 -1.091595 8.017452 3.885149 3 9 0 3.926313 9.708386 4.030380 4 8 0 3.114439 5.636642 4.849341 5 1 0 3.289056 5.419102 3.912009 6 7 0 5.231366 7.470075 0.931301 7 7 0 4.367655 6.040623 2.442236 8 7 0 4.965570 7.083326 3.067001 9 7 0 2.060509 7.508358 8.471416 10 7 0 -0.517380 9.401918 15.385913 11 6 0 4.551024 6.321896 1.164615 12 6 0 5.469507 7.922549 2.151295 13 6 0 4.957400 7.164370 4.517663 14 6 0 3.556730 6.923838 5.050516 15 6 0 2.444208 8.031710 4.946875 16 6 0 1.085419 7.559535 4.605715 17 6 0 0.142482 8.435591 4.209654 18 6 0 0.383060 9.855007 4.363908 19 6 0 1.672022 10.260675 4.334268 20 6 0 2.684670 9.396685 4.460460 21 6 0 3.107275 7.546337 6.302342 22 6 0 2.326243 6.878736 7.363694 23 6 0 1.051679 5.472464 8.871402 24 6 0 1.337728 6.723959 9.342313 25 6 0 0.940410 7.282704 10.649325 26 6 0 0.404769 6.470877 11.657042 27 6 0 0.025980 7.010879 12.875447 28 6 0 0.185252 8.382414 13.105122 29 6 0 0.725865 9.203150 12.109341 30 6 0 1.099057 8.652051 10.893554 31 6 0 -0.203308 8.946357 14.366541 32 1 0 4.181102 5.675186 0.382436 33 1 0 5.988402 8.832227 2.413375 34 1 0 0.853049 6.506320 4.692635 35 1 0 -0.451587 10.488757 4.658476 36 1 0 3.749308 8.320842 6.709083 37 1 0 0.490833 4.681456 9.347158 38 1 0 0.289832 5.404127 11.500340 39 1 0 -0.386504 6.375178 13.650478 40 1 0 0.849829 10.264924 12.289488 41 1 0 1.518170 9.281369 10.117737 42 1 0 5.348590 8.135719 4.806491 43 1 0 5.602515 6.381467 4.924279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213024 0.000000 3 F 5.958384 5.297146 0.000000 4 O 2.854501 4.928352 4.231895 0.000000 5 H 3.745396 5.093354 4.337979 0.977960 0.000000 6 N 7.611832 7.000334 4.039491 4.816004 4.106540 7 N 5.596980 5.982747 4.021128 2.743703 1.926109 8 N 5.649332 6.183139 2.983135 2.948951 2.508859 9 N 2.566267 5.588272 5.295672 4.211119 5.163576 10 N 9.354953 11.598020 12.197888 11.763791 12.728011 11 C 6.849224 6.489636 4.480088 4.013796 3.155277 12 C 6.915848 6.786996 3.016889 4.248667 3.757889 13 C 4.688205 6.141512 2.787939 2.416706 2.489206 14 C 3.360253 4.915384 2.988474 1.375851 1.905801 15 C 3.718575 3.691798 2.418231 2.488991 2.934355 16 C 3.604784 2.338439 3.608219 2.806028 3.149397 17 C 4.707878 1.342792 3.996189 4.132293 4.369065 18 C 5.620859 2.404252 3.561935 5.048830 5.322244 19 C 5.823660 3.587665 2.340770 4.871094 5.121908 20 C 5.120894 4.061213 1.350482 3.804452 4.060449 21 C 2.868653 4.867780 3.241464 2.399625 3.204975 22 C 1.742446 5.007851 4.655978 2.913078 3.869325 23 C 1.714434 5.994440 7.045712 4.523153 5.440983 24 C 2.542733 6.111904 6.619985 4.952348 5.915956 25 C 3.989325 7.100914 7.655716 6.409036 7.374320 26 C 4.705667 8.064324 9.002706 7.374487 8.331320 27 C 6.080911 9.115241 10.036152 8.708931 9.670814 28 C 6.766730 9.315119 9.904781 9.180268 10.145352 29 C 6.299618 8.505667 8.704467 8.434030 9.385373 30 C 4.983010 7.370171 7.497492 7.048899 7.999377 31 C 8.197666 10.559901 11.156643 10.608429 11.573046 32 H 7.361582 6.749559 5.444182 4.592657 3.649549 33 H 7.420142 7.277111 2.763073 4.940178 4.602368 34 H 3.020339 2.591755 4.487400 2.427917 2.779488 35 H 6.252612 2.667394 4.491046 6.024616 6.344370 36 H 3.734308 5.612575 3.021929 3.326654 4.056544 37 H 2.446132 6.592912 8.083358 5.293963 6.157518 38 H 4.432942 8.168778 9.356865 7.229678 8.159555 39 H 6.777876 9.927531 11.056986 9.500634 10.452828 40 H 7.123313 8.913651 8.831045 9.050152 9.980681 41 H 4.919710 6.874119 6.560290 6.602129 7.520918 42 H 5.273515 6.506831 2.257986 3.352411 3.524456 43 H 4.701543 6.969029 3.831071 2.598250 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179800 6.620286 6.150425 0.000000 10 N 15.675328 14.237298 13.681894 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810231 15.408459 12 C 1.322811 2.200085 1.340435 7.192826 14.600906 13 C 3.609779 2.432695 1.452947 4.913499 12.373306 14 C 4.480035 2.870678 2.438155 3.779272 11.382429 15 C 4.920215 3.733268 3.284908 3.583785 10.937184 16 C 5.540595 4.214357 4.201188 3.987112 11.053326 17 C 6.129972 5.168339 5.137748 4.764578 11.237348 18 C 6.401309 5.841177 5.510316 5.019185 11.068003 19 C 5.660085 5.353043 4.748576 4.984192 11.299107 20 C 4.759458 4.262490 3.534948 4.476955 11.385021 21 C 5.776301 4.330837 3.759664 2.408743 9.954525 22 C 7.082733 5.393566 5.046729 1.301571 8.877423 23 C 9.192684 7.256217 7.183627 2.307075 7.767973 24 C 9.298506 7.566932 7.257404 1.377009 6.865712 25 C 10.624848 8.980261 8.586810 2.459437 5.389943 26 C 11.804065 10.040032 9.744989 3.737119 4.831753 27 C 13.037236 11.342109 10.982277 4.876708 3.509237 28 C 13.209752 11.690750 11.193880 5.074623 2.595205 29 C 12.175864 10.803570 10.209440 4.229431 3.510142 30 C 10.849863 9.430168 8.869372 2.845905 4.832852 31 C 14.567799 13.096795 12.564545 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560902 16.157617 33 H 2.150605 3.228112 2.128866 7.340357 14.523653 34 H 5.852018 4.199241 4.459647 4.091605 11.162830 35 H 7.436413 6.922623 6.593584 5.452698 10.782554 36 H 6.025202 4.877267 4.034290 2.572546 9.729376 37 H 10.053641 8.034615 8.076671 3.349953 7.730836 38 H 11.848690 9.954045 9.787922 4.091144 5.633081 39 H 13.947642 12.179435 11.880915 5.839062 3.491421 40 H 12.490695 11.277775 10.588492 4.862312 3.493120 41 H 10.072696 8.805414 8.150388 2.479530 5.649043 42 H 3.933690 3.307774 2.068831 4.963541 12.162937 43 H 4.155321 2.793134 2.085135 5.137886 12.490878 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614087 1.517783 0.000000 15 C 4.654850 4.120633 2.693072 1.573476 0.000000 16 C 5.038188 5.037478 3.893089 2.590238 1.478393 17 C 5.759793 5.733869 4.989420 3.827471 2.450420 18 C 6.331688 5.873840 5.309214 4.374398 2.812933 19 C 5.818018 4.965189 4.518236 3.898669 2.437180 20 C 4.878545 3.906486 3.186189 2.687681 1.468870 21 C 5.475391 4.790915 2.598834 1.468531 1.585098 22 C 6.609714 6.175659 3.886447 2.620482 2.680351 23 C 8.506558 8.407138 6.088699 4.793844 4.887821 24 C 8.795548 8.379675 6.047580 4.835642 4.717455 25 C 10.194088 9.650836 7.331268 6.190362 5.944776 26 C 11.282937 10.868217 8.495770 7.333909 7.184835 27 C 12.573556 12.061118 9.705412 8.585063 8.351777 28 C 12.879496 12.170503 9.899570 8.852739 8.472478 29 C 11.946568 11.104267 8.927266 7.939526 7.458277 30 C 10.582909 9.801026 7.599473 6.570234 6.128397 31 C 14.275235 13.507081 11.260941 10.247770 9.827311 32 H 1.080222 3.136796 4.463228 4.872365 5.422555 33 H 3.150749 1.079561 2.876237 4.063188 4.429533 34 H 5.114290 5.456721 4.160449 2.759038 2.218838 35 H 7.388905 6.923203 6.350474 5.378564 3.808659 36 H 5.948080 4.887857 2.756671 2.177050 2.211846 37 H 9.280637 9.331255 7.031295 5.734905 5.865354 38 H 11.217275 10.980715 8.581516 7.387988 7.381966 39 H 13.426794 12.996862 10.610770 9.476785 9.301061 40 H 12.369686 11.384687 9.321311 8.419791 7.838575 41 H 9.905305 8.995757 6.904405 5.948983 5.399723 42 H 4.146002 2.666482 1.086265 2.176917 2.909633 43 H 3.904390 3.175227 1.092908 2.120222 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384524 1.351616 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639435 3.736324 4.063106 3.647040 2.644790 22 C 3.099932 4.140118 4.651114 4.587259 3.859703 23 C 4.749010 5.598094 6.322281 6.625510 6.125569 24 C 4.816347 5.540982 5.958134 6.140084 5.726273 25 C 6.051684 6.590539 6.814239 7.020222 6.768561 26 C 7.167264 7.706652 8.040063 8.342153 8.096240 27 C 8.355351 8.782900 8.981250 9.285600 9.141811 28 C 8.586463 8.895730 8.866594 9.092097 9.055718 29 C 7.689938 7.958300 7.780370 7.903501 7.898086 30 C 6.382060 6.755473 6.678026 6.777920 6.667335 31 C 9.942727 10.175599 10.060922 10.290326 10.328295 32 H 5.565080 6.211110 6.910003 6.552799 5.720064 33 H 5.519542 6.128518 6.022501 4.935731 3.927316 34 H 1.082042 2.111934 3.397449 3.859317 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478512 4.389705 4.380084 3.703758 2.710572 37 H 5.578365 6.372505 7.184012 7.592889 7.136255 38 H 7.267364 7.897188 8.411164 8.766361 8.440123 39 H 9.239967 9.677514 9.946950 10.301766 10.149781 40 H 8.149539 8.314477 7.949888 7.997597 8.087903 41 H 5.790886 6.124810 5.892714 5.867812 5.777439 42 H 4.306614 5.248781 5.273359 4.272656 2.967531 43 H 4.679048 5.877251 6.294618 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721360 3.029045 2.508473 1.400524 27 C 7.279203 5.973951 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794739 29 C 6.491331 5.521347 4.950598 3.765263 2.421938 30 C 5.131742 4.136489 3.768437 2.486132 1.399973 31 C 8.829005 7.727454 6.621139 5.705849 4.230074 32 H 6.300762 7.323046 9.049693 9.458546 10.885551 33 H 5.007841 6.460124 8.795759 8.607191 9.783360 34 H 2.958771 3.073036 4.309340 4.679934 6.007709 35 H 4.901595 5.297810 6.720994 6.270062 6.935900 36 H 1.085128 2.129155 4.479519 3.911477 4.949056 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288579 4.840792 2.737954 2.738087 2.162528 39 H 8.220292 6.865581 5.071767 4.653484 3.404588 40 H 6.952172 6.157070 5.889969 4.632744 3.404698 41 H 4.482502 3.743044 4.034690 2.678467 2.147336 42 H 2.758339 4.153779 6.486901 6.217215 7.368745 43 H 3.079319 4.114849 6.092305 6.150181 7.437984 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408132 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386045 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720808 32 H 11.916818 13.233459 13.607448 12.724209 11.350962 33 H 11.054335 12.178782 12.173428 11.038281 9.790383 34 H 6.978909 8.239966 8.644977 7.892819 6.566284 35 H 8.115210 8.935452 8.728578 7.652096 6.682379 36 H 6.252249 7.321422 7.322268 6.251597 4.964205 37 H 2.923183 4.253366 5.283254 5.303830 4.304289 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610640 9.731572 9.776922 8.708651 7.441604 43 H 8.506154 9.732162 10.013827 9.130648 7.814662 31 32 33 34 35 31 C 0.000000 32 H 15.015952 0.000000 33 H 13.462113 4.166288 0.000000 34 H 10.032654 5.508587 6.080849 0.000000 35 H 9.832964 7.932010 7.018407 4.190829 0.000000 36 H 8.640088 6.871128 4.871156 3.968232 5.152899 37 H 6.623098 9.745349 9.773920 5.012575 7.523074 38 H 4.583197 11.782327 11.260484 6.919312 8.556533 39 H 2.675308 14.049696 13.151008 9.044149 9.888471 40 H 2.676166 13.188668 11.224757 8.475806 7.744426 41 H 4.596527 10.717828 8.918626 6.129846 5.928006 42 H 11.084912 5.195144 2.573225 4.783074 6.261050 43 H 11.377283 4.811194 3.529841 4.756751 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590246 2.280098 0.000000 39 H 8.311048 4.707120 2.454274 0.000000 40 H 6.582353 6.321495 4.956177 4.302434 0.000000 41 H 4.185632 4.775816 4.295743 4.955198 2.475998 42 H 2.492354 7.493157 8.823845 10.686763 8.987080 43 H 3.221968 6.970021 8.510250 10.583711 9.587261 41 42 43 41 H 0.000000 42 H 6.647854 0.000000 43 H 7.215491 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252937 0.0642913 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3144047663 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2802737919 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000026 -0.000019 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2472 1750. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2384 1532. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001704 -0.000000268 0.000000117 2 9 -0.000000128 -0.000002482 -0.000000194 3 9 -0.000001411 0.000001053 0.000000008 4 8 0.000001439 0.000000586 0.000000166 5 1 0.000001721 0.000000671 0.000000168 6 7 0.000000310 0.000001872 0.000000174 7 7 0.000001379 0.000001336 0.000000172 8 7 0.000000601 0.000001797 0.000000270 9 7 -0.000000016 0.000000053 0.000000018 10 7 -0.000001739 -0.000001487 -0.000000169 11 6 0.000001219 0.000001466 0.000000118 12 6 -0.000000070 0.000002220 0.000000081 13 6 0.000000504 0.000001899 0.000000097 14 6 0.000000766 0.000000820 0.000000124 15 6 -0.000000347 0.000000260 -0.000000103 16 6 0.000000203 -0.000000951 -0.000000003 17 6 -0.000000629 -0.000001517 -0.000000104 18 6 -0.000001649 -0.000001564 -0.000000207 19 6 -0.000001561 -0.000000336 -0.000000169 20 6 -0.000001139 0.000000156 -0.000000029 21 6 0.000000073 0.000000636 0.000000005 22 6 0.000000428 0.000000115 -0.000000001 23 6 0.000001327 -0.000000726 0.000000052 24 6 0.000000541 -0.000000520 0.000000023 25 6 0.000000027 -0.000000728 -0.000000056 26 6 0.000000528 -0.000001064 0.000000015 27 6 0.000000098 -0.000001314 -0.000000084 28 6 -0.000000878 -0.000001081 -0.000000110 29 6 -0.000001399 -0.000000751 -0.000000196 30 6 -0.000000956 -0.000000470 -0.000000068 31 6 -0.000001323 -0.000001384 -0.000000319 32 1 0.000001724 0.000001128 0.000000235 33 1 -0.000000668 0.000002553 0.000000151 34 1 0.000000898 -0.000001068 0.000000009 35 1 -0.000002015 -0.000001981 -0.000000319 36 1 -0.000000495 0.000001118 0.000000015 37 1 0.000001991 -0.000001065 0.000000057 38 1 0.000001347 -0.000001099 0.000000028 39 1 0.000000551 -0.000001501 -0.000000085 40 1 -0.000002189 -0.000000683 -0.000000210 41 1 -0.000001390 -0.000000308 -0.000000087 42 1 -0.000000296 0.000002195 0.000000139 43 1 0.000000916 0.000002413 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002553 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000044 Search for a local minimum. Step number 102 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 102 DE= -2.50D-11 DEPred=-2.19D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00167 0.00197 0.00268 0.00918 0.01120 Eigenvalues --- 0.01239 0.01499 0.01515 0.01583 0.01806 Eigenvalues --- 0.01883 0.01927 0.01965 0.02069 0.02097 Eigenvalues --- 0.02099 0.02146 0.02153 0.02163 0.02197 Eigenvalues --- 0.02204 0.02213 0.02227 0.02257 0.02373 Eigenvalues --- 0.02465 0.02532 0.02550 0.02602 0.02717 Eigenvalues --- 0.02841 0.03335 0.04895 0.05278 0.05454 Eigenvalues --- 0.05768 0.05916 0.06565 0.07051 0.07319 Eigenvalues --- 0.07664 0.08295 0.09148 0.10199 0.12215 Eigenvalues --- 0.13117 0.14992 0.15775 0.15895 0.15958 Eigenvalues --- 0.16001 0.16004 0.16012 0.16048 0.16124 Eigenvalues --- 0.16788 0.17825 0.18814 0.20307 0.20819 Eigenvalues --- 0.22010 0.22567 0.22777 0.22965 0.23831 Eigenvalues --- 0.23939 0.24418 0.24560 0.24747 0.24961 Eigenvalues --- 0.25019 0.25365 0.25703 0.26030 0.28004 Eigenvalues --- 0.29082 0.30027 0.30506 0.30773 0.32249 Eigenvalues --- 0.33139 0.33404 0.34375 0.34745 0.34983 Eigenvalues --- 0.35099 0.35169 0.35255 0.35348 0.35419 Eigenvalues --- 0.35427 0.35453 0.35621 0.35716 0.35794 Eigenvalues --- 0.35997 0.36171 0.36771 0.40597 0.40971 Eigenvalues --- 0.42293 0.42541 0.43784 0.45833 0.46639 Eigenvalues --- 0.46771 0.47896 0.48331 0.49049 0.50638 Eigenvalues --- 0.50726 0.51318 0.52225 0.52668 0.53314 Eigenvalues --- 0.55473 0.56652 0.56942 0.58280 0.61569 Eigenvalues --- 0.64739 0.68241 1.28501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.46288465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60853 0.33772 0.05375 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 -0.00000 0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 -0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 0.00000 2.45961 R14 2.60217 0.00000 -0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 0.00000 -0.00000 0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 -0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 -0.00000 -0.00000 -0.00000 2.73613 R29 2.55418 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 -0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 -0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 -0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 -0.00000 0.00000 0.00000 2.64509 R42 2.04836 -0.00000 -0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 -0.00000 0.00000 0.00000 2.64389 R44 2.71239 -0.00000 -0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 -0.00000 0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 0.00000 1.86592 A3 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-0.00000 -0.00000 0.00000 -0.00000 0.02158 D91 0.00883 -0.00000 -0.00000 0.00000 -0.00000 0.00883 D92 -3.12041 0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00617 0.00000 0.00000 -0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 -0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 -0.00000 0.00000 -0.00000 3.12466 D100 -0.01070 0.00000 -0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00179 0.00000 -0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.049131D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708048 5.250765 7.303185 2 9 0 -1.091589 8.017445 3.885126 3 9 0 3.926318 9.708388 4.030395 4 8 0 3.114440 5.636643 4.849344 5 1 0 3.289062 5.419100 3.912013 6 7 0 5.231354 7.470080 0.931304 7 7 0 4.367665 6.040617 2.442242 8 7 0 4.965570 7.083327 3.067005 9 7 0 2.060508 7.508360 8.471418 10 7 0 -0.517368 9.401912 15.385922 11 6 0 4.551026 6.321893 1.164620 12 6 0 5.469494 7.922557 2.151297 13 6 0 4.957400 7.164371 4.517667 14 6 0 3.556730 6.923839 5.050519 15 6 0 2.444206 8.031711 4.946874 16 6 0 1.085421 7.559534 4.605711 17 6 0 0.142485 8.435586 4.209638 18 6 0 0.383061 9.855003 4.363885 19 6 0 1.672022 10.260675 4.334254 20 6 0 2.684670 9.396685 4.460459 21 6 0 3.107272 7.546339 6.302343 22 6 0 2.326239 6.878738 7.363695 23 6 0 1.051670 5.472467 8.871401 24 6 0 1.337725 6.723961 9.342313 25 6 0 0.940410 7.282705 10.649328 26 6 0 0.404763 6.470878 11.657042 27 6 0 0.025978 7.010878 12.875448 28 6 0 0.185258 8.382411 13.105128 29 6 0 0.725876 9.203147 12.109349 30 6 0 1.099065 8.652049 10.893561 31 6 0 -0.203298 8.946353 14.366548 32 1 0 4.181109 5.675179 0.382442 33 1 0 5.988379 8.832241 2.413375 34 1 0 0.853050 6.506319 4.692635 35 1 0 -0.451591 10.488754 4.658440 36 1 0 3.749304 8.320844 6.709084 37 1 0 0.490822 4.681460 9.347155 38 1 0 0.289821 5.404129 11.500336 39 1 0 -0.386510 6.375177 13.650477 40 1 0 0.849846 10.264919 12.289499 41 1 0 1.518182 9.281368 10.117745 42 1 0 5.348590 8.135721 4.806495 43 1 0 5.602516 6.381469 4.924283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213023 0.000000 3 F 5.958379 5.297149 0.000000 4 O 2.854501 4.928349 4.231895 0.000000 5 H 3.745395 5.093351 4.337983 0.977960 0.000000 6 N 7.611826 7.000306 4.039493 4.815999 4.106536 7 N 5.596981 5.982744 4.021140 2.743704 1.926109 8 N 5.649332 6.183129 2.983139 2.948951 2.508858 9 N 2.566267 5.588287 5.295664 4.211118 5.163576 10 N 9.354952 11.598051 12.197879 11.763790 12.728012 11 C 6.849220 6.489620 4.480098 4.013794 3.155275 12 C 6.915843 6.786971 3.016885 4.248663 3.757884 13 C 4.688207 6.141508 2.787936 2.416706 2.489204 14 C 3.360253 4.915383 2.988472 1.375851 1.905802 15 C 3.718573 3.691797 2.418230 2.488992 2.934358 16 C 3.604781 2.338439 3.608221 2.806027 3.149398 17 C 4.707877 1.342792 3.996191 4.132291 4.369064 18 C 5.620861 2.404251 3.561935 5.048829 5.322243 19 C 5.823662 3.587666 2.340769 4.871095 5.121909 20 C 5.120892 4.061213 1.350483 3.804452 4.060452 21 C 2.868653 4.867783 3.241457 2.399624 3.204975 22 C 1.742446 5.007858 4.655970 2.913078 3.869325 23 C 1.714434 5.994448 7.045705 4.523153 5.440983 24 C 2.542733 6.111919 6.619977 4.952348 5.915956 25 C 3.989325 7.100935 7.655708 6.409036 7.374320 26 C 4.705666 8.064342 9.002698 7.374486 8.331319 27 C 6.080911 9.115263 10.036144 8.708930 9.670814 28 C 6.766730 9.315147 9.904772 9.180268 10.145352 29 C 6.299618 8.505698 8.704458 8.434030 9.385374 30 C 4.983010 7.370199 7.497483 7.048898 7.999378 31 C 8.197665 10.559931 11.156635 10.608428 11.573046 32 H 7.361578 6.749545 5.444195 4.592655 3.649547 33 H 7.420137 7.277080 2.763057 4.940174 4.602364 34 H 3.020332 2.591755 4.487403 2.427917 2.779491 35 H 6.252619 2.667392 4.491046 6.024617 6.344370 36 H 3.734309 5.612578 3.021918 3.326653 4.056543 37 H 2.446132 6.592918 8.083352 5.293963 6.157518 38 H 4.432941 8.168790 9.356857 7.229677 8.159554 39 H 6.777875 9.927550 11.056978 9.500633 10.452827 40 H 7.123313 8.913686 8.831037 9.050152 9.980682 41 H 4.919711 6.874150 6.560282 6.602129 7.520920 42 H 5.273517 6.506829 2.257980 3.352411 3.524455 43 H 4.701547 6.969025 3.831067 2.598250 2.702390 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179795 6.620288 6.150424 0.000000 10 N 15.675323 14.237300 13.681892 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408458 12 C 1.322811 2.200085 1.340435 7.192821 14.600900 13 C 3.609779 2.432694 1.452947 4.913498 12.373304 14 C 4.480031 2.870681 2.438154 3.779272 11.382428 15 C 4.920205 3.733274 3.284908 3.583787 10.937188 16 C 5.540580 4.214360 4.201184 3.987118 11.053336 17 C 6.129948 5.168338 5.137740 4.764591 11.237372 18 C 6.401282 5.841175 5.510307 5.019202 11.068033 19 C 5.660065 5.353045 4.748571 4.984203 11.299126 20 C 4.759447 4.262496 3.534947 4.476957 11.385026 21 C 5.776296 4.330839 3.759663 2.408743 9.954525 22 C 7.082727 5.393567 5.046729 1.301571 8.877423 23 C 9.192678 7.256218 7.183626 2.307075 7.767973 24 C 9.298500 7.566933 7.257403 1.377009 6.865712 25 C 10.624843 8.980263 8.586809 2.459437 5.389943 26 C 11.804059 10.040032 9.744988 3.737119 4.831753 27 C 13.037230 11.342110 10.982276 4.876708 3.509237 28 C 13.209746 11.690751 11.193878 5.074622 2.595205 29 C 12.175858 10.803573 10.209438 4.229431 3.510142 30 C 10.849858 9.430171 8.869370 2.845905 4.832852 31 C 14.567793 13.096797 12.564543 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157618 33 H 2.150605 3.228113 2.128866 7.340349 14.523644 34 H 5.852007 4.199245 4.459645 4.091606 11.162836 35 H 7.436383 6.922621 6.593575 5.452723 10.782598 36 H 6.025197 4.877269 4.034290 2.572545 9.729374 37 H 10.053635 8.034615 8.076671 3.349953 7.730836 38 H 11.848685 9.954045 9.787922 4.091145 5.633081 39 H 13.947636 12.179435 11.880914 5.839063 3.491421 40 H 12.490690 11.277778 10.588490 4.862311 3.493120 41 H 10.072691 8.805417 8.150387 2.479530 5.649043 42 H 3.933691 3.307774 2.068832 4.963540 12.162935 43 H 4.155324 2.793129 2.085135 5.137886 12.490874 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056005 3.614082 1.517783 0.000000 15 C 4.654849 4.120622 2.693073 1.573478 0.000000 16 C 5.038182 5.037462 3.893088 2.590238 1.478392 17 C 5.759781 5.733846 4.989417 3.827471 2.450419 18 C 6.331675 5.873814 5.309212 4.374399 2.812933 19 C 5.818011 4.965168 4.518235 3.898671 2.437181 20 C 4.878544 3.906472 3.186189 2.687681 1.468869 21 C 5.475390 4.790909 2.598835 1.468530 1.585099 22 C 6.609712 6.175654 3.886448 2.620482 2.680351 23 C 8.506555 8.407133 6.088700 4.793844 4.887821 24 C 8.795546 8.379669 6.047580 4.835642 4.717456 25 C 10.194086 9.650831 7.331268 6.190361 5.944778 26 C 11.282934 10.868213 8.495770 7.333908 7.184836 27 C 12.573554 12.061113 9.705411 8.585063 8.351779 28 C 12.879495 12.170498 9.899568 8.852738 8.472481 29 C 11.946568 11.104261 8.927264 7.939525 7.458281 30 C 10.582909 9.801019 7.599472 6.570233 6.128401 31 C 14.275234 13.507075 11.260939 10.247769 9.827314 32 H 1.080222 3.136796 4.463228 4.872365 5.422556 33 H 3.150749 1.079561 2.876238 4.063181 4.429518 34 H 5.114287 5.456709 4.160449 2.759038 2.218837 35 H 7.388890 6.923177 6.350475 5.378567 3.808661 36 H 5.948079 4.887853 2.756671 2.177050 2.211845 37 H 9.280633 9.331251 7.031296 5.734905 5.865353 38 H 11.217272 10.980711 8.581517 7.387987 7.381966 39 H 13.426791 12.996857 10.610770 9.476785 9.301062 40 H 12.369686 11.384681 9.321308 8.419791 7.838581 41 H 9.905306 8.995750 6.904403 5.948983 5.399728 42 H 4.146002 2.666483 1.086265 2.176918 2.909634 43 H 3.904389 3.175232 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639435 3.736327 4.063112 3.647045 2.644789 22 C 3.099934 4.140125 4.651124 4.587266 3.859703 23 C 4.749010 5.598100 6.322290 6.625516 6.125568 24 C 4.816352 5.540994 5.958151 6.140094 5.726274 25 C 6.051691 6.590556 6.814260 7.020236 6.768563 26 C 7.167268 7.706666 8.040081 8.342165 8.096241 27 C 8.355358 8.782917 8.981273 9.285614 9.141814 28 C 8.586473 8.895752 8.866621 9.092115 9.055722 29 C 7.689950 7.958325 7.780402 7.903521 7.898091 30 C 6.382071 6.755496 6.678055 6.777939 6.667340 31 C 9.942737 10.175622 10.060951 10.290345 10.328299 32 H 5.565076 6.211100 6.909992 6.552794 5.720067 33 H 5.519522 6.128489 6.022469 4.935701 3.927295 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389708 4.380091 3.703763 2.710570 37 H 5.578364 6.372510 7.184020 7.592894 7.136253 38 H 7.267366 7.897197 8.411178 8.766370 8.440123 39 H 9.239972 9.677529 9.946970 10.301779 10.149783 40 H 8.149553 8.314504 7.949924 7.997619 8.087910 41 H 5.790900 6.124836 5.892747 5.867834 5.777445 42 H 4.306614 5.248780 5.273359 4.272657 2.967531 43 H 4.679047 5.877249 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093683 4.721361 3.029044 2.508473 1.400524 27 C 7.279204 5.973951 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794738 29 C 6.491331 5.521347 4.950598 3.765263 2.421938 30 C 5.131742 4.136489 3.768437 2.486132 1.399973 31 C 8.829005 7.727454 6.621139 5.705849 4.230074 32 H 6.300761 7.323045 9.049690 9.458544 10.885550 33 H 5.007833 6.460117 8.795752 8.607184 9.783352 34 H 2.958770 3.073035 4.309337 4.679935 6.007711 35 H 4.901605 5.297826 6.721009 6.270087 6.935932 36 H 1.085128 2.129155 4.479519 3.911477 4.949055 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288579 4.840793 2.737953 2.738087 2.162528 39 H 8.220292 6.865581 5.071767 4.653484 3.404588 40 H 6.952172 6.157070 5.889969 4.632744 3.404698 41 H 4.482502 3.743044 4.034691 2.678468 2.147337 42 H 2.758340 4.153780 6.486902 6.217215 7.368744 43 H 3.079320 4.114851 6.092308 6.150182 7.437983 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916816 13.233458 13.607448 12.724210 11.350963 33 H 11.054328 12.178775 12.173419 11.038271 9.790373 34 H 6.978910 8.239967 8.644982 7.892826 6.566290 35 H 8.115239 8.935486 8.728619 7.652141 6.682421 36 H 6.252249 7.321422 7.322267 6.251595 4.964203 37 H 2.923183 4.253366 5.283254 5.303830 4.304289 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610640 9.731572 9.776920 8.708649 7.441602 43 H 8.506154 9.732161 10.013824 9.130644 7.814658 31 32 33 34 35 31 C 0.000000 32 H 15.015952 0.000000 33 H 13.462104 4.166288 0.000000 34 H 10.032659 5.508586 6.080834 0.000000 35 H 9.833007 7.931996 7.018374 4.190829 0.000000 36 H 8.640086 6.871128 4.871149 3.968231 5.152911 37 H 6.623098 9.745346 9.773915 5.012572 7.523088 38 H 4.583196 11.782324 11.260479 6.919310 8.556556 39 H 2.675308 14.049693 13.151001 9.044150 9.888503 40 H 2.676166 13.188671 11.224746 8.475815 7.744476 41 H 4.596527 10.717831 8.918615 6.129855 5.928052 42 H 11.084909 5.195144 2.573226 4.783074 6.261053 43 H 11.377279 4.811192 3.529849 4.756750 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590247 2.280097 0.000000 39 H 8.311048 4.707119 2.454274 0.000000 40 H 6.582349 6.321496 4.956177 4.302434 0.000000 41 H 4.185628 4.775817 4.295743 4.955199 2.475998 42 H 2.492355 7.493159 8.823846 10.686763 8.987077 43 H 3.221969 6.970024 8.510252 10.583710 9.587256 41 42 43 41 H 0.000000 42 H 6.647850 0.000000 43 H 7.215486 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252936 0.0642913 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3143864937 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2802555201 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2635 647. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2155 375. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001680 -0.000000348 0.000000117 2 9 -0.000000132 -0.000002486 -0.000000155 3 9 -0.000001379 0.000001111 -0.000000074 4 8 0.000001510 0.000000575 0.000000131 5 1 0.000001703 0.000000671 0.000000179 6 7 0.000000500 0.000001900 0.000000134 7 7 0.000001231 0.000001476 0.000000198 8 7 0.000000582 0.000001822 0.000000103 9 7 -0.000000060 0.000000026 0.000000008 10 7 -0.000001772 -0.000001462 -0.000000152 11 6 0.000001150 0.000001388 0.000000218 12 6 0.000000019 0.000002116 0.000000222 13 6 0.000000389 0.000001889 0.000000148 14 6 0.000000544 0.000000958 0.000000078 15 6 -0.000000135 0.000000034 0.000000009 16 6 0.000000103 -0.000000872 -0.000000108 17 6 -0.000000507 -0.000001634 -0.000000179 18 6 -0.000001452 -0.000001301 -0.000000168 19 6 -0.000001842 -0.000000603 -0.000000127 20 6 -0.000001222 0.000000362 -0.000000088 21 6 0.000000094 0.000000666 0.000000053 22 6 0.000000468 0.000000145 0.000000047 23 6 0.000001458 -0.000000704 0.000000054 24 6 0.000000489 -0.000000481 -0.000000018 25 6 0.000000045 -0.000000690 -0.000000064 26 6 0.000000566 -0.000001043 -0.000000001 27 6 0.000000137 -0.000001110 -0.000000028 28 6 -0.000000922 -0.000001076 -0.000000034 29 6 -0.000001498 -0.000000831 -0.000000060 30 6 -0.000000967 -0.000000542 -0.000000091 31 6 -0.000001252 -0.000001469 -0.000000473 32 1 0.000001689 0.000001131 0.000000184 33 1 -0.000000635 0.000002500 0.000000125 34 1 0.000000894 -0.000001083 -0.000000028 35 1 -0.000001963 -0.000002020 -0.000000217 36 1 -0.000000508 0.000001127 0.000000053 37 1 0.000001988 -0.000001084 0.000000063 38 1 0.000001367 -0.000001131 0.000000020 39 1 0.000000562 -0.000001502 -0.000000088 40 1 -0.000002216 -0.000000690 -0.000000227 41 1 -0.000001391 -0.000000303 -0.000000130 42 1 -0.000000283 0.000002182 0.000000133 43 1 0.000000969 0.000002386 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002500 RMS 0.000001004 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 0.000000060 Search for a local minimum. Step number 103 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 103 DE= 2.73D-12 DEPred=-7.05D-12 R=-3.87D-01 Trust test=-3.87D-01 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 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 --- 0.00151 0.00241 0.00318 0.00927 0.01108 Eigenvalues --- 0.01218 0.01503 0.01523 0.01583 0.01806 Eigenvalues --- 0.01883 0.01927 0.01965 0.02064 0.02098 Eigenvalues --- 0.02100 0.02150 0.02153 0.02163 0.02197 Eigenvalues --- 0.02205 0.02213 0.02227 0.02256 0.02358 Eigenvalues --- 0.02466 0.02534 0.02560 0.02592 0.02721 Eigenvalues --- 0.02841 0.03335 0.04797 0.05278 0.05442 Eigenvalues --- 0.05747 0.05909 0.06551 0.06983 0.07318 Eigenvalues --- 0.07664 0.08286 0.09087 0.10093 0.12156 Eigenvalues --- 0.13124 0.14784 0.15782 0.15878 0.15952 Eigenvalues --- 0.16000 0.16004 0.16011 0.16051 0.16127 Eigenvalues --- 0.16758 0.17828 0.18821 0.20317 0.20822 Eigenvalues --- 0.22016 0.22364 0.22818 0.22959 0.23849 Eigenvalues --- 0.23938 0.24427 0.24565 0.24717 0.24961 Eigenvalues --- 0.25021 0.25361 0.25632 0.26029 0.28021 Eigenvalues --- 0.29126 0.29861 0.30540 0.30732 0.32299 Eigenvalues --- 0.33212 0.33464 0.34356 0.34752 0.34980 Eigenvalues --- 0.35091 0.35167 0.35254 0.35347 0.35420 Eigenvalues --- 0.35429 0.35454 0.35624 0.35717 0.35794 Eigenvalues --- 0.35998 0.36188 0.36788 0.40654 0.41134 Eigenvalues --- 0.42309 0.42545 0.44163 0.45826 0.46639 Eigenvalues --- 0.46688 0.47880 0.48455 0.49013 0.50608 Eigenvalues --- 0.50692 0.51228 0.52183 0.52665 0.53281 Eigenvalues --- 0.55473 0.56570 0.56953 0.58236 0.61549 Eigenvalues --- 0.64768 0.68221 1.28482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-8.49510011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50525269D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53305 R12 2.74567 -0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00001 -0.00001 2.97343 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73614 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55418 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 -0.00000 1.86591 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A12 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87611 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00622 -0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00737 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 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2.10230 A63 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 -0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 -0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D3 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12272 -0.00000 0.00000 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0.00000 0.00001 0.00001 2.44633 D42 -0.10411 -0.00000 0.00000 0.00001 0.00001 -0.10410 D43 0.07995 0.00000 0.00000 -0.00001 -0.00001 0.07994 D44 2.67474 0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 0.00000 0.00000 -0.00000 -0.00000 -2.39599 D46 0.19881 0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88747 -0.00000 0.00000 -0.00002 -0.00002 -2.88750 D48 0.27081 -0.00000 0.00000 -0.00002 -0.00002 0.27079 D49 -0.26607 -0.00000 0.00000 -0.00002 -0.00002 -0.26609 D50 2.89221 0.00000 0.00000 -0.00001 -0.00001 2.89220 D51 2.29320 -0.00000 0.00000 -0.00002 -0.00002 2.29318 D52 -0.83170 -0.00000 0.00000 -0.00002 -0.00002 -0.83172 D53 0.04287 0.00000 0.00000 0.00003 0.00003 0.04289 D54 3.07868 0.00000 0.00000 0.00002 0.00002 3.07871 D55 -2.52965 0.00000 0.00000 0.00002 0.00002 -2.52963 D56 0.50617 0.00000 0.00000 0.00002 0.00002 0.50618 D57 1.20081 0.00000 0.00000 0.00003 0.00003 1.20084 D58 -2.04656 0.00000 0.00000 0.00003 0.00003 -2.04653 D59 -0.22920 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00003 0.00003 -1.88703 D79 -2.67956 0.00000 0.00000 0.00004 0.00004 -2.67952 D80 0.44564 0.00000 0.00000 0.00003 0.00003 0.44567 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D83 -3.12179 0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95348 0.00000 0.00000 0.00002 0.00002 -2.95346 D86 0.18852 0.00000 0.00000 0.00002 0.00002 0.18854 D87 0.19845 0.00000 0.00000 0.00002 0.00002 0.19847 D88 -2.94274 0.00000 0.00000 0.00002 0.00002 -2.94271 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-4.337261D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708103 5.250739 7.303201 2 9 0 -1.091606 8.017489 3.885234 3 9 0 3.926319 9.708372 4.030356 4 8 0 3.114434 5.636635 4.849329 5 1 0 3.289034 5.419104 3.911991 6 7 0 5.231371 7.470072 0.931286 7 7 0 4.367618 6.040636 2.442212 8 7 0 4.965562 7.083319 3.066983 9 7 0 2.060520 7.508351 8.471412 10 7 0 -0.517448 9.401941 15.385872 11 6 0 4.550996 6.321911 1.164592 12 6 0 5.469525 7.922532 2.151282 13 6 0 4.957402 7.164354 4.517645 14 6 0 3.556734 6.923828 5.050508 15 6 0 2.444221 8.031707 4.946885 16 6 0 1.085421 7.559546 4.605747 17 6 0 0.142482 8.435613 4.209717 18 6 0 0.383076 9.855026 4.363981 19 6 0 1.672041 10.260681 4.334313 20 6 0 2.684686 9.396683 4.460471 21 6 0 3.107298 7.546323 6.302343 22 6 0 2.326267 6.878723 7.363697 23 6 0 1.051717 5.472446 8.871413 24 6 0 1.337747 6.723950 9.342313 25 6 0 0.940413 7.282702 10.649317 26 6 0 0.404797 6.470873 11.657046 27 6 0 0.025991 7.010882 12.875443 28 6 0 0.185219 8.382425 13.105097 29 6 0 0.725806 9.203163 12.109304 30 6 0 1.099016 8.652057 10.893525 31 6 0 -0.203359 8.946375 14.366507 32 1 0 4.181056 5.675216 0.382410 33 1 0 5.988445 8.832194 2.413367 34 1 0 0.853045 6.506331 4.692661 35 1 0 -0.451557 10.488781 4.658579 36 1 0 3.749342 8.320820 6.709082 37 1 0 0.490878 4.681435 9.347173 38 1 0 0.289897 5.404117 11.500360 39 1 0 -0.386472 6.375179 13.650484 40 1 0 0.849735 10.264943 12.289434 41 1 0 1.518110 9.281377 10.117698 42 1 0 5.348599 8.135700 4.806476 43 1 0 5.602516 6.381445 4.924253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213039 0.000000 3 F 5.958397 5.297142 0.000000 4 O 2.854500 4.928359 4.231893 0.000000 5 H 3.745396 5.093360 4.337968 0.977961 0.000000 6 N 7.611843 7.000394 4.039479 4.816013 4.106550 7 N 5.596979 5.982757 4.021099 2.743702 1.926110 8 N 5.649330 6.183162 2.983122 2.948954 2.508864 9 N 2.566267 5.588215 5.295685 4.211121 5.163576 10 N 9.354952 11.597889 12.197898 11.763793 12.728009 11 C 6.849231 6.489671 4.480061 4.013801 3.155283 12 C 6.915854 6.787050 3.016891 4.248675 3.757897 13 C 4.688196 6.141521 2.787941 2.416706 2.489210 14 C 3.360251 4.915386 2.988476 1.375852 1.905801 15 C 3.718586 3.691798 2.418232 2.488991 2.934349 16 C 3.604800 2.338439 3.608216 2.806032 3.149396 17 C 4.707891 1.342792 3.996186 4.132298 4.369068 18 C 5.620869 2.404253 3.561935 5.048832 5.322245 19 C 5.823669 3.587663 2.340770 4.871093 5.121903 20 C 5.120906 4.061213 1.350482 3.804452 4.060443 21 C 2.868652 4.867772 3.241478 2.399626 3.204975 22 C 1.742446 5.007829 4.655990 2.913080 3.869325 23 C 1.714434 5.994418 7.045725 4.523153 5.440982 24 C 2.542733 6.111849 6.619997 4.952350 5.915955 25 C 3.989325 7.100833 7.655727 6.409038 7.374319 26 C 4.705667 8.064261 9.002717 7.374490 8.331321 27 C 6.080911 9.115160 10.036163 8.708934 9.670815 28 C 6.766730 9.315006 9.904791 9.180271 10.145350 29 C 6.299618 8.505535 8.704477 8.434032 9.385369 30 C 4.983009 7.370051 7.497502 7.048900 7.999373 31 C 8.197665 10.559777 11.156653 10.608431 11.573044 32 H 7.361592 6.749591 5.444149 4.592662 3.649554 33 H 7.420150 7.277174 2.763097 4.940188 4.602378 34 H 3.020357 2.591756 4.487397 2.427921 2.779487 35 H 6.252619 2.667397 4.491046 6.024616 6.344370 36 H 3.734304 5.612566 3.021952 3.326655 4.056544 37 H 2.446132 6.592896 8.083371 5.293963 6.157517 38 H 4.432943 8.168746 9.356877 7.229681 8.159558 39 H 6.777876 9.927462 11.056998 9.500637 10.452830 40 H 7.123311 8.913498 8.831054 9.050153 9.980676 41 H 4.919708 6.873982 6.560300 6.602129 7.520912 42 H 5.273504 6.506835 2.257995 3.352411 3.524459 43 H 4.701525 6.969037 3.831075 2.598251 2.702402 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179809 6.620282 6.150429 0.000000 10 N 15.675334 14.237295 13.681902 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810232 15.408456 12 C 1.322811 2.200084 1.340435 7.192837 14.600920 13 C 3.609778 2.432696 1.452947 4.913504 12.373323 14 C 4.480043 2.870673 2.438156 3.779274 11.382432 15 C 4.920232 3.733257 3.284910 3.583772 10.937160 16 C 5.540629 4.214354 4.201199 3.987080 11.053267 17 C 6.130022 5.168342 5.137766 4.764529 11.237248 18 C 6.401357 5.841176 5.510330 5.019132 11.067895 19 C 5.660117 5.353033 4.748583 4.984158 11.299038 20 C 4.759474 4.262473 3.534948 4.476944 11.384993 21 C 5.776310 4.330832 3.759664 2.408744 9.954527 22 C 7.082742 5.393563 5.046731 1.301571 8.877423 23 C 9.192695 7.256215 7.183627 2.307075 7.767972 24 C 9.298515 7.566930 7.257407 1.377009 6.865712 25 C 10.624856 8.980258 8.586814 2.459437 5.389943 26 C 11.804074 10.040031 9.744991 3.737117 4.831753 27 C 13.037244 11.342108 10.982281 4.876707 3.509237 28 C 13.209759 11.690747 11.193886 5.074623 2.595205 29 C 12.175870 10.803565 10.209448 4.229433 3.510142 30 C 10.849870 9.430163 8.869379 2.845907 4.832852 31 C 14.567805 13.096792 12.564552 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560901 16.157608 33 H 2.150605 3.228112 2.128866 7.340372 14.523675 34 H 5.852049 4.199240 4.459657 4.091577 11.162777 35 H 7.436464 6.922624 6.593597 5.452631 10.782410 36 H 6.025206 4.877262 4.034289 2.572553 9.729389 37 H 10.053652 8.034614 8.076671 3.349953 7.730834 38 H 11.848700 9.954045 9.787922 4.091141 5.633081 39 H 13.947650 12.179435 11.880918 5.839061 3.491420 40 H 12.490700 11.277768 10.588502 4.862314 3.493120 41 H 10.072701 8.805406 8.150397 2.479533 5.649043 42 H 3.933688 3.307773 2.068831 4.963546 12.162956 43 H 4.155316 2.793144 2.085136 5.137897 12.490909 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481069 2.537081 0.000000 14 C 4.056008 3.614096 1.517783 0.000000 15 C 4.654852 4.120653 2.693070 1.573474 0.000000 16 C 5.038204 5.037511 3.893093 2.590239 1.478394 17 C 5.759819 5.733916 4.989426 3.827472 2.450420 18 C 6.331710 5.873885 5.309217 4.374397 2.812932 19 C 5.818026 4.965224 4.518235 3.898666 2.437177 20 C 4.878540 3.906508 3.186189 2.687680 1.468870 21 C 5.475393 4.790924 2.598832 1.468531 1.585098 22 C 6.609717 6.175668 3.886446 2.620483 2.680348 23 C 8.506564 8.407146 6.088696 4.793843 4.887822 24 C 8.795551 8.379684 6.047584 4.835643 4.717446 25 C 10.194089 9.650847 7.331276 6.190363 5.944761 26 C 11.282941 10.868226 8.495773 7.333909 7.184825 27 C 12.573559 12.061127 9.705418 8.585065 8.351763 28 C 12.879495 12.170516 9.899583 8.852742 8.472457 29 C 11.946564 11.104282 8.927285 7.939529 7.458250 30 C 10.582906 9.801039 7.599490 6.570237 6.128372 31 C 14.275233 13.507094 11.260956 10.247773 9.827288 32 H 1.080222 3.136797 4.463230 4.872366 5.422553 33 H 3.150749 1.079561 2.876236 4.063200 4.429562 34 H 5.114306 5.456750 4.160453 2.759039 2.218838 35 H 7.388930 6.923250 6.350473 5.378559 3.808656 36 H 5.948080 4.887863 2.756668 2.177051 2.211846 37 H 9.280643 9.331263 7.031291 5.734904 5.865356 38 H 11.217282 10.980721 8.581512 7.387987 7.381963 39 H 13.426798 12.996870 10.610774 9.476786 9.301050 40 H 12.369679 11.384704 9.321335 8.419796 7.838543 41 H 9.905299 8.995773 6.904426 5.948987 5.399691 42 H 4.146000 2.666480 1.086266 2.176917 2.909629 43 H 3.904394 3.175217 1.092908 2.120222 3.563524 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447901 0.000000 19 C 2.777396 2.384522 1.351616 0.000000 20 C 2.440046 2.729347 2.348786 1.337109 0.000000 21 C 2.639432 3.736316 4.063095 3.647033 2.644792 22 C 3.099921 4.140099 4.651093 4.587246 3.859703 23 C 4.749003 5.598078 6.322265 6.625502 6.125571 24 C 4.816321 5.540938 5.958088 6.140056 5.726266 25 C 6.051646 6.590475 6.814171 7.020180 6.768546 26 C 7.167237 7.706603 8.040010 8.342121 8.096230 27 C 8.355316 8.782838 8.981183 9.285557 9.141797 28 C 8.586411 8.895642 8.866499 9.092037 9.055695 29 C 7.689874 7.958195 7.780257 7.903429 7.898056 30 C 6.382000 6.755376 6.677923 6.777854 6.667308 31 C 9.942670 10.175504 10.060819 10.290260 10.328269 32 H 5.565090 6.211131 6.910020 6.552800 5.720055 33 H 5.519584 6.128575 6.022561 4.935783 3.927354 34 H 1.082042 2.111934 3.397449 3.859315 3.429716 35 H 3.308400 2.184000 1.088598 2.160288 3.326852 36 H 3.478509 4.389697 4.380072 3.703751 2.710576 37 H 5.578362 6.372495 7.184000 7.592884 7.136260 38 H 7.267354 7.897163 8.411135 8.766343 8.440121 39 H 9.239938 9.677462 9.946893 10.301730 10.149770 40 H 8.149465 8.314355 7.949755 7.997510 8.087866 41 H 5.790814 6.124697 5.892591 5.867732 5.777405 42 H 4.306615 5.248783 5.273358 4.272653 2.967529 43 H 4.679051 5.877256 6.294618 5.553840 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029046 2.508473 1.400524 27 C 7.279203 5.973950 4.410347 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491334 5.521347 4.950596 3.765263 2.421938 30 C 5.131744 4.136490 3.768435 2.486132 1.399973 31 C 8.829006 7.727454 6.621138 5.705849 4.230074 32 H 6.300763 7.323049 9.049699 9.458547 10.885549 33 H 5.007855 6.460137 8.795769 8.607205 9.783376 34 H 2.958770 3.073027 4.309334 4.679910 6.007674 35 H 4.901578 5.297782 6.720968 6.270001 6.935810 36 H 1.085128 2.129156 4.479519 3.911481 4.949063 37 H 4.931959 3.482944 1.080086 2.211125 2.943510 38 H 6.288575 4.840790 2.737957 2.738087 2.162528 39 H 8.220290 6.865580 5.071768 4.653484 3.404588 40 H 6.952176 6.157071 5.889966 4.632744 3.404698 41 H 4.482507 3.743045 4.034688 2.678467 2.147336 42 H 2.758336 4.153777 6.486897 6.217217 7.368752 43 H 3.079315 4.114848 6.092300 6.150188 7.437999 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386045 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916821 13.233459 13.607442 12.724197 11.350952 33 H 11.054346 12.178796 12.173448 11.038305 9.790406 34 H 6.978886 8.239934 8.644930 7.892761 6.566229 35 H 8.115138 8.935361 8.728452 7.651947 6.682244 36 H 6.252250 7.321426 7.322279 6.251615 4.964223 37 H 2.923186 4.253367 5.283252 5.303827 4.304286 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157154 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610641 9.731578 9.776936 8.708673 7.441623 43 H 8.506161 9.732175 10.013852 9.130681 7.814691 31 32 33 34 35 31 C 0.000000 32 H 15.015944 0.000000 33 H 13.462134 4.166288 0.000000 34 H 10.032603 5.508600 6.080885 0.000000 35 H 9.832827 7.932032 7.018468 4.190830 0.000000 36 H 8.640100 6.871126 4.871166 3.968231 5.152879 37 H 6.623096 9.745357 9.773930 5.012573 7.523055 38 H 4.583197 11.782336 11.260490 6.919306 8.556490 39 H 2.675307 14.049699 13.151019 9.044125 9.888392 40 H 2.676166 13.188652 11.224786 8.475739 7.744250 41 H 4.596527 10.717813 8.918654 6.129782 5.927849 42 H 11.084928 5.195142 2.573223 4.783075 6.261044 43 H 11.377311 4.811201 3.529825 4.756754 7.320696 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590240 2.280105 0.000000 39 H 8.311049 4.707122 2.454275 0.000000 40 H 6.582376 6.321491 4.956177 4.302433 0.000000 41 H 4.185658 4.775812 4.295743 4.955198 2.475998 42 H 2.492349 7.493152 8.823838 10.686765 8.987109 43 H 3.221962 6.970014 8.510246 10.583719 9.587303 41 42 43 41 H 0.000000 42 H 6.647880 0.000000 43 H 7.215528 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252950 0.0642916 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3153074234 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2811764258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000019 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2153 1831. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001696 -0.000000251 0.000000111 2 9 -0.000000127 -0.000002444 -0.000000200 3 9 -0.000001328 0.000001079 -0.000000002 4 8 0.000001415 0.000000588 0.000000014 5 1 0.000001723 0.000000699 0.000000309 6 7 0.000000385 0.000001963 0.000000182 7 7 0.000001355 0.000001207 0.000000276 8 7 0.000000739 0.000001736 0.000000218 9 7 0.000000078 0.000000127 0.000000032 10 7 -0.000001741 -0.000001437 -0.000000089 11 6 0.000001276 0.000001532 0.000000172 12 6 -0.000000253 0.000002332 -0.000000131 13 6 0.000000548 0.000001960 0.000000040 14 6 0.000000806 0.000000759 0.000000280 15 6 -0.000000457 0.000000225 -0.000000165 16 6 0.000000250 -0.000000942 0.000000024 17 6 -0.000000581 -0.000001627 -0.000000093 18 6 -0.000001730 -0.000001455 -0.000000246 19 6 -0.000001633 -0.000000198 -0.000000195 20 6 -0.000001124 -0.000000108 0.000000117 21 6 0.000000039 0.000000730 -0.000000129 22 6 0.000000450 0.000000098 0.000000027 23 6 0.000001225 -0.000000831 0.000000065 24 6 0.000000586 -0.000000533 -0.000000003 25 6 -0.000000010 -0.000000791 -0.000000072 26 6 0.000000507 -0.000001183 0.000000067 27 6 0.000000044 -0.000001465 -0.000000074 28 6 -0.000000874 -0.000000975 -0.000000028 29 6 -0.000001329 -0.000000660 -0.000000257 30 6 -0.000000950 -0.000000318 -0.000000048 31 6 -0.000001315 -0.000001490 -0.000000456 32 1 0.000001716 0.000001129 0.000000296 33 1 -0.000000667 0.000002467 0.000000159 34 1 0.000000934 -0.000000970 0.000000015 35 1 -0.000002002 -0.000002030 -0.000000349 36 1 -0.000000542 0.000001063 0.000000019 37 1 0.000002001 -0.000001025 0.000000048 38 1 0.000001330 -0.000001029 0.000000029 39 1 0.000000542 -0.000001497 -0.000000117 40 1 -0.000002158 -0.000000708 -0.000000217 41 1 -0.000001381 -0.000000328 -0.000000048 42 1 -0.000000272 0.000002154 0.000000152 43 1 0.000000828 0.000002446 0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002467 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000082 Search for a local minimum. Step number 104 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 104 DE= 2.96D-11 DEPred=-4.34D-11 R=-6.82D-01 Trust test=-6.82D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00151 0.00169 0.00283 0.00933 0.01119 Eigenvalues --- 0.01237 0.01500 0.01530 0.01585 0.01806 Eigenvalues --- 0.01884 0.01925 0.01969 0.02068 0.02098 Eigenvalues --- 0.02100 0.02151 0.02156 0.02165 0.02197 Eigenvalues --- 0.02205 0.02212 0.02226 0.02259 0.02379 Eigenvalues --- 0.02463 0.02532 0.02546 0.02601 0.02722 Eigenvalues --- 0.02843 0.03335 0.04982 0.05275 0.05424 Eigenvalues --- 0.05785 0.05941 0.06566 0.07140 0.07328 Eigenvalues --- 0.07691 0.08288 0.09142 0.10170 0.12191 Eigenvalues --- 0.13091 0.15012 0.15762 0.15886 0.15961 Eigenvalues --- 0.16001 0.16006 0.16011 0.16049 0.16130 Eigenvalues --- 0.16812 0.17854 0.18821 0.20298 0.20838 Eigenvalues --- 0.22001 0.22538 0.22787 0.22962 0.23834 Eigenvalues --- 0.23931 0.24425 0.24562 0.24791 0.24960 Eigenvalues --- 0.25021 0.25397 0.25728 0.26029 0.28007 Eigenvalues --- 0.28947 0.30039 0.30531 0.30780 0.32290 Eigenvalues --- 0.33009 0.33343 0.34402 0.34746 0.34976 Eigenvalues --- 0.35109 0.35178 0.35253 0.35346 0.35415 Eigenvalues --- 0.35420 0.35449 0.35612 0.35707 0.35798 Eigenvalues --- 0.35998 0.36156 0.36711 0.40647 0.41216 Eigenvalues --- 0.42335 0.42540 0.43835 0.45829 0.46646 Eigenvalues --- 0.46834 0.47910 0.48360 0.49051 0.50675 Eigenvalues --- 0.50845 0.51394 0.52183 0.52713 0.53255 Eigenvalues --- 0.55529 0.56485 0.56963 0.58275 0.61509 Eigenvalues --- 0.64778 0.68152 1.28541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.13221116D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49349 0.50651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53305 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97343 -0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73614 0.00000 -0.00000 0.00000 -0.00000 2.73613 R29 2.55418 0.00000 0.00000 0.00000 0.00000 2.55418 R30 2.05715 -0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 -0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 -0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 -0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 -0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 -0.00000 -0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 -0.00000 0.00000 2.64389 R44 2.71239 -0.00000 -0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86591 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 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0.02158 -0.00000 -0.00000 0.00000 -0.00000 0.02158 D91 0.00883 0.00000 -0.00000 0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 -0.00000 0.00000 3.13434 D94 -0.00617 0.00000 0.00000 -0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 -0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 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 0.000025 0.000004 NO Predicted change in Energy=-3.986134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708076 5.250753 7.303192 2 9 0 -1.091598 8.017468 3.885183 3 9 0 3.926318 9.708380 4.030374 4 8 0 3.114438 5.636639 4.849337 5 1 0 3.289049 5.419102 3.912003 6 7 0 5.231360 7.470074 0.931294 7 7 0 4.367643 6.040625 2.442228 8 7 0 4.965567 7.083322 3.066994 9 7 0 2.060515 7.508356 8.471415 10 7 0 -0.517410 9.401925 15.385897 11 6 0 4.551011 6.321900 1.164607 12 6 0 5.469508 7.922544 2.151288 13 6 0 4.957402 7.164363 4.517656 14 6 0 3.556733 6.923834 5.050513 15 6 0 2.444214 8.031710 4.946879 16 6 0 1.085421 7.559541 4.605729 17 6 0 0.142483 8.435601 4.209679 18 6 0 0.383069 9.855016 4.363934 19 6 0 1.672032 10.260679 4.334284 20 6 0 2.684678 9.396684 4.460465 21 6 0 3.107286 7.546332 6.302343 22 6 0 2.326254 6.878731 7.363696 23 6 0 1.051694 5.472457 8.871406 24 6 0 1.337737 6.723956 9.342313 25 6 0 0.940411 7.282703 10.649322 26 6 0 0.404780 6.470875 11.657043 27 6 0 0.025984 7.010879 12.875445 28 6 0 0.185238 8.382418 13.105112 29 6 0 0.725841 9.203154 12.109327 30 6 0 1.099041 8.652053 10.893543 31 6 0 -0.203330 8.946363 14.366527 32 1 0 4.181082 5.675194 0.382428 33 1 0 5.988410 8.832218 2.413369 34 1 0 0.853048 6.506325 4.692648 35 1 0 -0.451574 10.488768 4.658511 36 1 0 3.749323 8.320833 6.709082 37 1 0 0.490850 4.681449 9.347163 38 1 0 0.289859 5.404123 11.500347 39 1 0 -0.386491 6.375177 13.650479 40 1 0 0.849790 10.264931 12.289468 41 1 0 1.518146 9.281373 10.117722 42 1 0 5.348595 8.135712 4.806485 43 1 0 5.602517 6.381458 4.924269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213030 0.000000 3 F 5.958387 5.297145 0.000000 4 O 2.854499 4.928354 4.231894 0.000000 5 H 3.745395 5.093358 4.337975 0.977960 0.000000 6 N 7.611833 7.000350 4.039485 4.816005 4.106542 7 N 5.596978 5.982753 4.021120 2.743702 1.926108 8 N 5.649330 6.183147 2.983131 2.948952 2.508860 9 N 2.566267 5.588250 5.295675 4.211119 5.163576 10 N 9.354952 11.597967 12.197890 11.763791 12.728010 11 C 6.849224 6.489647 4.480079 4.013796 3.155278 12 C 6.915848 6.787010 3.016887 4.248668 3.757890 13 C 4.688202 6.141515 2.787938 2.416706 2.489207 14 C 3.360252 4.915385 2.988474 1.375851 1.905801 15 C 3.718579 3.691798 2.418231 2.488991 2.934354 16 C 3.604789 2.338439 3.608219 2.806030 3.149398 17 C 4.707883 1.342792 3.996189 4.132295 4.369068 18 C 5.620864 2.404252 3.561935 5.048831 5.322245 19 C 5.823665 3.587665 2.340770 4.871094 5.121907 20 C 5.120898 4.061213 1.350482 3.804452 4.060448 21 C 2.868653 4.867777 3.241467 2.399625 3.204975 22 C 1.742446 5.007842 4.655981 2.913079 3.869325 23 C 1.714434 5.994431 7.045715 4.523152 5.440982 24 C 2.542733 6.111883 6.619988 4.952348 5.915955 25 C 3.989325 7.100882 7.655719 6.409036 7.374319 26 C 4.705666 8.064299 9.002708 7.374487 8.331319 27 C 6.080911 9.115209 10.036155 8.708932 9.670814 28 C 6.766730 9.315074 9.904783 9.180269 10.145351 29 C 6.299618 8.505615 8.704469 8.434031 9.385372 30 C 4.983010 7.370123 7.497494 7.048899 7.999376 31 C 8.197664 10.559851 11.156645 10.608429 11.573044 32 H 7.361582 6.749570 5.444172 4.592657 3.649549 33 H 7.420143 7.277126 2.763076 4.940180 4.602370 34 H 3.020344 2.591756 4.487399 2.427919 2.779490 35 H 6.252618 2.667394 4.491047 6.024617 6.344372 36 H 3.734307 5.612572 3.021936 3.326654 4.056544 37 H 2.446132 6.592905 8.083361 5.293962 6.157517 38 H 4.432942 8.168766 9.356868 7.229678 8.159555 39 H 6.777875 9.927503 11.056989 9.500634 10.452827 40 H 7.123312 8.913590 8.831048 9.050152 9.980679 41 H 4.919710 6.874065 6.560293 6.602129 7.520916 42 H 5.273511 6.506832 2.257987 3.352411 3.524457 43 H 4.701536 6.969032 3.831070 2.598251 2.702396 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179801 6.620285 6.150427 0.000000 10 N 15.675329 14.237297 13.681897 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408456 12 C 1.322811 2.200085 1.340435 7.192829 14.600911 13 C 3.609778 2.432695 1.452947 4.913502 12.373314 14 C 4.480036 2.870677 2.438155 3.779273 11.382430 15 C 4.920218 3.733266 3.284909 3.583780 10.937175 16 C 5.540604 4.214359 4.201193 3.987099 11.053301 17 C 6.129985 5.168342 5.137754 4.764559 11.237308 18 C 6.401320 5.841178 5.510320 5.019167 11.067963 19 C 5.660091 5.353041 4.748578 4.984180 11.299082 20 C 4.759460 4.262486 3.534948 4.476950 11.385010 21 C 5.776302 4.330836 3.759663 2.408744 9.954526 22 C 7.082734 5.393564 5.046730 1.301571 8.877423 23 C 9.192685 7.256215 7.183626 2.307075 7.767972 24 C 9.298507 7.566931 7.257405 1.377009 6.865711 25 C 10.624849 8.980260 8.586812 2.459437 5.389942 26 C 11.804066 10.040031 9.744989 3.737118 4.831753 27 C 13.037237 11.342108 10.982278 4.876708 3.509237 28 C 13.209753 11.690749 11.193883 5.074623 2.595205 29 C 12.175865 10.803569 10.209444 4.229432 3.510141 30 C 10.849864 9.430167 8.869375 2.845906 4.832852 31 C 14.567799 13.096794 12.564548 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560900 16.157612 33 H 2.150605 3.228112 2.128866 7.340361 14.523661 34 H 5.852027 4.199243 4.459651 4.091591 11.162805 35 H 7.436424 6.922625 6.593588 5.452677 10.782503 36 H 6.025202 4.877265 4.034289 2.572549 9.729382 37 H 10.053642 8.034613 8.076671 3.349953 7.730834 38 H 11.848691 9.954043 9.787922 4.091143 5.633081 39 H 13.947642 12.179434 11.880916 5.839062 3.491421 40 H 12.490696 11.277774 10.588497 4.862313 3.493120 41 H 10.072697 8.805412 8.150393 2.479532 5.649042 42 H 3.933690 3.307774 2.068831 4.963543 12.162946 43 H 4.155320 2.793136 2.085135 5.137891 12.490892 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614089 1.517783 0.000000 15 C 4.654850 4.120637 2.693072 1.573476 0.000000 16 C 5.038193 5.037486 3.893091 2.590239 1.478393 17 C 5.759801 5.733880 4.989422 3.827472 2.450420 18 C 6.331694 5.873849 5.309215 4.374398 2.812933 19 C 5.818020 4.965196 4.518235 3.898669 2.437179 20 C 4.878543 3.906490 3.186189 2.687681 1.468870 21 C 5.475391 4.790917 2.598834 1.468531 1.585098 22 C 6.609713 6.175661 3.886447 2.620482 2.680350 23 C 8.506558 8.407139 6.088698 4.793843 4.887821 24 C 8.795548 8.379677 6.047582 4.835642 4.717451 25 C 10.194087 9.650839 7.331272 6.190362 5.944770 26 C 11.282936 10.868219 8.495772 7.333909 7.184831 27 C 12.573555 12.061120 9.705415 8.585064 8.351771 28 C 12.879494 12.170507 9.899576 8.852740 8.472469 29 C 11.946566 11.104272 8.927275 7.939527 7.458267 30 C 10.582907 9.801030 7.599481 6.570235 6.128387 31 C 14.275233 13.507085 11.260948 10.247771 9.827301 32 H 1.080222 3.136796 4.463228 4.872365 5.422554 33 H 3.150749 1.079561 2.876237 4.063190 4.429539 34 H 5.114296 5.456729 4.160451 2.759038 2.218838 35 H 7.388911 6.923213 6.350474 5.378564 3.808659 36 H 5.948079 4.887858 2.756670 2.177051 2.211846 37 H 9.280636 9.331256 7.031293 5.734904 5.865354 38 H 11.217275 10.980716 8.581514 7.387986 7.381965 39 H 13.426793 12.996864 10.610772 9.476785 9.301056 40 H 12.369683 11.384693 9.321322 8.419794 7.838563 41 H 9.905303 8.995762 6.904415 5.948986 5.399711 42 H 4.146001 2.666482 1.086265 2.176917 2.909632 43 H 3.904391 3.175226 1.092908 2.120222 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384524 1.351616 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639433 3.736321 4.063103 3.647038 2.644790 22 C 3.099927 4.140111 4.651108 4.587255 3.859703 23 C 4.749005 5.598088 6.322276 6.625508 6.125569 24 C 4.816336 5.540965 5.958119 6.140074 5.726270 25 C 6.051668 6.590514 6.814215 7.020207 6.768555 26 C 7.167252 7.706633 8.040045 8.342143 8.096236 27 C 8.355336 8.782876 8.981227 9.285585 9.141805 28 C 8.586441 8.895695 8.866559 9.092076 9.055709 29 C 7.689912 7.958259 7.780329 7.903475 7.898074 30 C 6.382036 6.755435 6.677989 6.777896 6.667325 31 C 9.942703 10.175561 10.060884 10.290302 10.328284 32 H 5.565083 6.211117 6.910008 6.552799 5.720061 33 H 5.519552 6.128531 6.022514 4.935741 3.927323 34 H 1.082042 2.111934 3.397449 3.859317 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478510 4.389702 4.380080 3.703756 2.710573 37 H 5.578362 6.372501 7.184009 7.592888 7.136256 38 H 7.267359 7.897179 8.411155 8.766356 8.440122 39 H 9.239954 9.677494 9.946930 10.301754 10.149776 40 H 8.149509 8.314429 7.949839 7.997565 8.087889 41 H 5.790857 6.124766 5.892669 5.867783 5.777426 42 H 4.306614 5.248782 5.273358 4.272655 2.967530 43 H 4.679049 5.877253 6.294618 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721360 3.029045 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491333 5.521347 4.950597 3.765263 2.421938 30 C 5.131744 4.136490 3.768436 2.486132 1.399973 31 C 8.829005 7.727454 6.621138 5.705849 4.230073 32 H 6.300761 7.323045 9.049692 9.458544 10.885548 33 H 5.007844 6.460127 8.795761 8.607195 9.783364 34 H 2.958769 3.073031 4.309334 4.679922 6.007692 35 H 4.901591 5.297803 6.720988 6.270043 6.935870 36 H 1.085128 2.129155 4.479519 3.911479 4.949059 37 H 4.931959 3.482944 1.080086 2.211126 2.943510 38 H 6.288577 4.840791 2.737954 2.738087 2.162528 39 H 8.220292 6.865581 5.071767 4.653483 3.404588 40 H 6.952175 6.157071 5.889967 4.632744 3.404698 41 H 4.482505 3.743045 4.034689 2.678467 2.147337 42 H 2.758338 4.153779 6.486900 6.217216 7.368749 43 H 3.079317 4.114849 6.092304 6.150184 7.437991 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916817 13.233457 13.607444 12.724203 11.350957 33 H 11.054338 12.178786 12.173434 11.038289 9.790391 34 H 6.978897 8.239950 8.644955 7.892793 6.566259 35 H 8.115187 8.935423 8.728535 7.652043 6.682332 36 H 6.252250 7.321425 7.322274 6.251606 4.964214 37 H 2.923184 4.253366 5.283252 5.303828 4.304287 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610641 9.731575 9.776929 8.708662 7.441613 43 H 8.506157 9.732168 10.013838 9.130662 7.814675 31 32 33 34 35 31 C 0.000000 32 H 15.015947 0.000000 33 H 13.462120 4.166288 0.000000 34 H 10.032629 5.508592 6.080858 0.000000 35 H 9.832915 7.932016 7.018420 4.190830 0.000000 36 H 8.640094 6.871127 4.871158 3.968231 5.152895 37 H 6.623096 9.745349 9.773922 5.012571 7.523070 38 H 4.583196 11.782327 11.260484 6.919306 8.556522 39 H 2.675307 14.049694 13.151010 9.044136 9.888446 40 H 2.676166 13.188661 11.224768 8.475777 7.744363 41 H 4.596527 10.717822 8.918636 6.129818 5.927950 42 H 11.084920 5.195143 2.573225 4.783075 6.261049 43 H 11.377295 4.811196 3.529838 4.756753 7.320699 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590244 2.280101 0.000000 39 H 8.311049 4.707120 2.454274 0.000000 40 H 6.582363 6.321493 4.956177 4.302434 0.000000 41 H 4.185644 4.775814 4.295743 4.955198 2.475998 42 H 2.492352 7.493156 8.823842 10.686765 8.987094 43 H 3.221965 6.970019 8.510248 10.583714 9.587279 41 42 43 41 H 0.000000 42 H 6.647866 0.000000 43 H 7.215507 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252944 0.0642914 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3149149279 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2807839416 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000010 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2253 2162. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001709 -0.000000363 0.000000128 2 9 -0.000000038 -0.000002459 -0.000000126 3 9 -0.000001363 0.000001080 -0.000000063 4 8 0.000001479 0.000000562 0.000000151 5 1 0.000001701 0.000000679 0.000000159 6 7 0.000000458 0.000001890 0.000000249 7 7 0.000001177 0.000001387 0.000000197 8 7 0.000000643 0.000001864 0.000000121 9 7 -0.000000128 0.000000040 0.000000053 10 7 -0.000001729 -0.000001545 -0.000000360 11 6 0.000001178 0.000001460 0.000000140 12 6 0.000000032 0.000002127 0.000000097 13 6 0.000000369 0.000001870 0.000000197 14 6 0.000000629 0.000000962 0.000000072 15 6 0.000000002 0.000000076 0.000000060 16 6 0.000000049 -0.000000911 -0.000000123 17 6 -0.000000696 -0.000001558 -0.000000226 18 6 -0.000001296 -0.000001263 -0.000000162 19 6 -0.000001832 -0.000000810 -0.000000092 20 6 -0.000001368 0.000000555 -0.000000161 21 6 0.000000069 0.000000659 0.000000009 22 6 0.000000484 0.000000114 0.000000036 23 6 0.000001455 -0.000000661 0.000000084 24 6 0.000000483 -0.000000495 0.000000014 25 6 0.000000051 -0.000000684 -0.000000065 26 6 0.000000632 -0.000001014 -0.000000076 27 6 0.000000127 -0.000001486 -0.000000116 28 6 -0.000000855 -0.000001208 -0.000000296 29 6 -0.000001376 -0.000000640 -0.000000381 30 6 -0.000000982 -0.000000628 -0.000000152 31 6 -0.000001476 -0.000001127 0.000000305 32 1 0.000001678 0.000001136 0.000000203 33 1 -0.000000635 0.000002474 0.000000128 34 1 0.000000882 -0.000001149 -0.000000012 35 1 -0.000001979 -0.000002022 -0.000000218 36 1 -0.000000506 0.000001132 0.000000052 37 1 0.000001999 -0.000001072 0.000000055 38 1 0.000001396 -0.000001114 0.000000051 39 1 0.000000563 -0.000001503 -0.000000017 40 1 -0.000002256 -0.000000624 -0.000000188 41 1 -0.000001425 -0.000000303 -0.000000100 42 1 -0.000000278 0.000002193 0.000000133 43 1 0.000000972 0.000002379 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002474 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000099 Search for a local minimum. Step number 105 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 105 DE= -2.86D-11 DEPred=-3.99D-11 R= 7.19D-01 Trust test= 7.19D-01 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00148 0.00236 0.00431 0.00906 0.01100 Eigenvalues --- 0.01214 0.01502 0.01513 0.01582 0.01807 Eigenvalues --- 0.01884 0.01930 0.01954 0.02061 0.02098 Eigenvalues --- 0.02100 0.02147 0.02153 0.02163 0.02197 Eigenvalues --- 0.02205 0.02213 0.02228 0.02258 0.02357 Eigenvalues --- 0.02469 0.02536 0.02565 0.02597 0.02727 Eigenvalues --- 0.02833 0.03338 0.04791 0.05266 0.05416 Eigenvalues --- 0.05727 0.05898 0.06538 0.06949 0.07318 Eigenvalues --- 0.07658 0.08225 0.09085 0.10091 0.12153 Eigenvalues --- 0.13131 0.14761 0.15744 0.15875 0.15951 Eigenvalues --- 0.15999 0.16003 0.16012 0.16049 0.16126 Eigenvalues --- 0.16726 0.17815 0.18823 0.20293 0.20813 Eigenvalues --- 0.22005 0.22309 0.22815 0.22956 0.23827 Eigenvalues --- 0.23934 0.24429 0.24552 0.24738 0.24959 Eigenvalues --- 0.25023 0.25368 0.25676 0.26011 0.28010 Eigenvalues --- 0.29049 0.29769 0.30472 0.30733 0.32292 Eigenvalues --- 0.33211 0.33423 0.34336 0.34737 0.34978 Eigenvalues --- 0.35084 0.35166 0.35254 0.35347 0.35419 Eigenvalues --- 0.35424 0.35451 0.35621 0.35725 0.35796 Eigenvalues --- 0.35998 0.36184 0.36817 0.40542 0.41227 Eigenvalues --- 0.42299 0.42544 0.44127 0.45830 0.46641 Eigenvalues --- 0.46733 0.47888 0.48450 0.48943 0.50543 Eigenvalues --- 0.50706 0.51191 0.52181 0.52701 0.53261 Eigenvalues --- 0.55420 0.56438 0.56960 0.58225 0.61483 Eigenvalues --- 0.64792 0.68426 1.28465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.31004167D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48338 0.51662 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 -0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 -0.00000 0.00000 -0.00000 2.45961 R14 2.60217 0.00000 -0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 -0.00000 0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 -0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 -0.00000 0.00000 2.06530 R21 2.97344 0.00000 -0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 0.00000 -0.00000 2.99540 R26 2.54480 0.00000 -0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 0.00000 2.73613 R29 2.55418 -0.00000 -0.00000 0.00000 0.00000 2.55418 R30 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 0.00000 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2.11846 A59 2.08780 0.00000 -0.00000 0.00000 0.00000 2.08780 A60 2.07693 0.00000 -0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 -0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 -0.00000 -0.00000 -0.00000 2.10230 A63 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 -0.00000 -0.00000 0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 -0.00000 0.00000 0.00000 2.09669 A68 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 0.00000 0.00000 -0.00000 0.00000 2.09395 A70 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 -0.00000 -0.00000 0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 0.00000 -0.00000 0.00000 -0.00000 2.07958 A75 2.09598 -0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 0.00000 -0.00000 0.00000 -0.00000 3.14144 A77 3.14155 -0.00000 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0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 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 0.000031 0.000004 NO Predicted change in Energy=-4.882492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708109 5.250738 7.303203 2 9 0 -1.091596 8.017502 3.885229 3 9 0 3.926336 9.708374 4.030378 4 8 0 3.114432 5.636636 4.849330 5 1 0 3.289037 5.419102 3.911994 6 7 0 5.231339 7.470074 0.931281 7 7 0 4.367625 6.040622 2.442215 8 7 0 4.965559 7.083314 3.066981 9 7 0 2.060524 7.508351 8.471414 10 7 0 -0.517461 9.401938 15.385869 11 6 0 4.550985 6.321902 1.164594 12 6 0 5.469498 7.922537 2.151276 13 6 0 4.957405 7.164348 4.517643 14 6 0 3.556738 6.923826 5.050510 15 6 0 2.444227 8.031712 4.946890 16 6 0 1.085427 7.559555 4.605752 17 6 0 0.142492 8.435624 4.209714 18 6 0 0.383091 9.855036 4.363973 19 6 0 1.672056 10.260689 4.334312 20 6 0 2.684697 9.396686 4.460480 21 6 0 3.107305 7.546321 6.302346 22 6 0 2.326273 6.878722 7.363700 23 6 0 1.051720 5.472445 8.871414 24 6 0 1.337750 6.723949 9.342314 25 6 0 0.940413 7.282701 10.649318 26 6 0 0.404810 6.470869 11.657051 27 6 0 0.026000 7.010877 12.875446 28 6 0 0.185213 8.382423 13.105096 29 6 0 0.725788 9.203164 12.109298 30 6 0 1.099001 8.652059 10.893521 31 6 0 -0.203370 8.946372 14.366505 32 1 0 4.181047 5.675201 0.382414 33 1 0 5.988407 8.832206 2.413356 34 1 0 0.853046 6.506341 4.692670 35 1 0 -0.451544 10.488794 4.658560 36 1 0 3.749353 8.320815 6.709085 37 1 0 0.490881 4.681435 9.347173 38 1 0 0.289923 5.404110 11.500368 39 1 0 -0.386453 6.375171 13.650490 40 1 0 0.849705 10.264947 12.289425 41 1 0 1.518086 9.281381 10.117691 42 1 0 5.348607 8.135693 4.806474 43 1 0 5.602517 6.381437 4.924249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213049 0.000000 3 F 5.958392 5.297146 0.000000 4 O 2.854498 4.928355 4.231893 0.000000 5 H 3.745395 5.093364 4.337975 0.977960 0.000000 6 N 7.611832 7.000357 4.039483 4.816004 4.106540 7 N 5.596977 5.982762 4.021120 2.743702 1.926107 8 N 5.649327 6.183152 2.983130 2.948952 2.508859 9 N 2.566268 5.588218 5.295673 4.211120 5.163576 10 N 9.354951 11.597887 12.197885 11.763792 12.728009 11 C 6.849224 6.489657 4.480078 4.013795 3.155276 12 C 6.915845 6.787015 3.016884 4.248667 3.757888 13 C 4.688194 6.141517 2.787938 2.416706 2.489206 14 C 3.360250 4.915385 2.988475 1.375851 1.905801 15 C 3.718588 3.691798 2.418230 2.488992 2.934356 16 C 3.604804 2.338439 3.608219 2.806030 3.149403 17 C 4.707901 1.342792 3.996189 4.132295 4.369072 18 C 5.620882 2.404252 3.561935 5.048831 5.322248 19 C 5.823678 3.587665 2.340770 4.871094 5.121909 20 C 5.120907 4.061213 1.350482 3.804452 4.060449 21 C 2.868652 4.867775 3.241469 2.399626 3.204976 22 C 1.742446 5.007834 4.655982 2.913079 3.869325 23 C 1.714434 5.994427 7.045717 4.523151 5.440981 24 C 2.542732 6.111855 6.619987 4.952348 5.915955 25 C 3.989325 7.100837 7.655716 6.409037 7.374318 26 C 4.705666 8.064274 9.002706 7.374487 8.331319 27 C 6.080910 9.115169 10.036152 8.708932 9.670814 28 C 6.766729 9.315006 9.904779 9.180269 10.145350 29 C 6.299617 8.505526 8.704464 8.434031 9.385370 30 C 4.983009 7.370043 7.497490 7.048899 7.999374 31 C 8.197664 10.559776 11.156641 10.608430 11.573044 32 H 7.361583 6.749582 5.444171 4.592656 3.649548 33 H 7.420139 7.277128 2.763072 4.940179 4.602368 34 H 3.020357 2.591757 4.487400 2.427920 2.779496 35 H 6.252637 2.667394 4.491047 6.024617 6.344375 36 H 3.734303 5.612570 3.021939 3.326654 4.056544 37 H 2.446132 6.592905 8.083364 5.293961 6.157516 38 H 4.432942 8.168767 9.356866 7.229677 8.159555 39 H 6.777875 9.927477 11.056986 9.500634 10.452828 40 H 7.123311 8.913482 8.831042 9.050153 9.980677 41 H 4.919708 6.873966 6.560287 6.602130 7.520914 42 H 5.273504 6.506833 2.257987 3.352411 3.524456 43 H 4.701523 6.969033 3.831070 2.598251 2.702395 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179800 6.620286 6.150429 0.000000 10 N 15.675328 14.237299 13.681905 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408453 12 C 1.322811 2.200085 1.340435 7.192830 14.600917 13 C 3.609779 2.432695 1.452947 4.913507 12.373330 14 C 4.480036 2.870678 2.438155 3.779274 11.382433 15 C 4.920218 3.733269 3.284910 3.583769 10.937156 16 C 5.540608 4.214365 4.201196 3.987077 11.053259 17 C 6.129990 5.168349 5.137758 4.764532 11.237247 18 C 6.401323 5.841183 5.510322 5.019142 11.067903 19 C 5.660093 5.353045 4.748579 4.984164 11.299042 20 C 4.759460 4.262488 3.534949 4.476941 11.384989 21 C 5.776302 4.330836 3.759663 2.408744 9.954528 22 C 7.082734 5.393565 5.046730 1.301571 8.877423 23 C 9.192684 7.256214 7.183625 2.307075 7.767971 24 C 9.298506 7.566931 7.257406 1.377009 6.865711 25 C 10.624848 8.980260 8.586815 2.459437 5.389942 26 C 11.804064 10.040030 9.744989 3.737116 4.831753 27 C 13.037235 11.342108 10.982280 4.876707 3.509237 28 C 13.209751 11.690750 11.193889 5.074623 2.595205 29 C 12.175864 10.803571 10.209453 4.229434 3.510142 30 C 10.849863 9.430168 8.869383 2.845909 4.832852 31 C 14.567798 13.096796 12.564555 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560898 16.157605 33 H 2.150605 3.228112 2.128866 7.340362 14.523670 34 H 5.852032 4.199251 4.459655 4.091568 11.162762 35 H 7.436427 6.922630 6.593590 5.452649 10.782428 36 H 6.025202 4.877266 4.034289 2.572555 9.729394 37 H 10.053641 8.034611 8.076669 3.349953 7.730831 38 H 11.848688 9.954042 9.787917 4.091139 5.633081 39 H 13.947640 12.179434 11.880916 5.839060 3.491421 40 H 12.490696 11.277776 10.588509 4.862316 3.493120 41 H 10.072696 8.805414 8.150404 2.479537 5.649043 42 H 3.933690 3.307774 2.068831 4.963550 12.162966 43 H 4.155321 2.793135 2.085135 5.137901 12.490919 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614088 1.517783 0.000000 15 C 4.654852 4.120637 2.693071 1.573476 0.000000 16 C 5.038199 5.037488 3.893092 2.590239 1.478393 17 C 5.759809 5.733884 4.989423 3.827472 2.450420 18 C 6.331699 5.873851 5.309215 4.374399 2.812932 19 C 5.818023 4.965196 4.518235 3.898669 2.437179 20 C 4.878545 3.906489 3.186189 2.687681 1.468869 21 C 5.475391 4.790916 2.598833 1.468531 1.585098 22 C 6.609713 6.175660 3.886447 2.620482 2.680348 23 C 8.506557 8.407138 6.088696 4.793842 4.887822 24 C 8.795546 8.379677 6.047586 4.835642 4.717444 25 C 10.194084 9.650840 7.331280 6.190363 5.944758 26 C 11.282934 10.868218 8.495773 7.333907 7.184824 27 C 12.573553 12.061120 9.705420 8.585063 8.351762 28 C 12.879492 12.170511 9.899589 8.852742 8.472453 29 C 11.946563 11.104279 8.927294 7.939531 7.458245 30 C 10.582904 9.801036 7.599498 6.570239 6.128367 31 C 14.275230 13.507090 11.260962 10.247773 9.827284 32 H 1.080222 3.136796 4.463228 4.872365 5.422557 33 H 3.150749 1.079561 2.876237 4.063190 4.429537 34 H 5.114303 5.456732 4.160453 2.759038 2.218837 35 H 7.388917 6.923214 6.350474 5.378564 3.808659 36 H 5.948080 4.887858 2.756669 2.177051 2.211846 37 H 9.280635 9.331255 7.031291 5.734903 5.865356 38 H 11.217274 10.980711 8.581508 7.387983 7.381964 39 H 13.426792 12.996863 10.610773 9.476784 9.301050 40 H 12.369679 11.384703 9.321347 8.419799 7.838537 41 H 9.905299 8.995770 6.904439 5.948990 5.399684 42 H 4.146002 2.666482 1.086265 2.176918 2.909631 43 H 3.904391 3.175226 1.092908 2.120222 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384524 1.351616 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639431 3.736320 4.063102 3.647039 2.644791 22 C 3.099920 4.140105 4.651103 4.587253 3.859702 23 C 4.749003 5.598086 6.322277 6.625511 6.125571 24 C 4.816318 5.540943 5.958100 6.140063 5.726264 25 C 6.051641 6.590478 6.814182 7.020186 6.768543 26 C 7.167237 7.706613 8.040027 8.342131 8.096229 27 C 8.355314 8.782846 8.981199 9.285567 9.141795 28 C 8.586404 8.895643 8.866508 9.092042 9.055691 29 C 7.689863 7.958189 7.780259 7.903429 7.898050 30 C 6.381989 6.755370 6.677925 6.777854 6.667303 31 C 9.942663 10.175504 10.060827 10.290265 10.328264 32 H 5.565090 6.211126 6.910015 6.552803 5.720064 33 H 5.519552 6.128532 6.022512 4.935739 3.927321 34 H 1.082042 2.111934 3.397449 3.859317 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478509 4.389701 4.380081 3.703758 2.710575 37 H 5.578363 6.372502 7.184013 7.592893 7.136259 38 H 7.267359 7.897180 8.411157 8.766357 8.440121 39 H 9.239940 9.677474 9.946912 10.301742 10.149769 40 H 8.149451 8.314343 7.949752 7.997507 8.087859 41 H 5.790799 6.124684 5.892585 5.867727 5.777397 42 H 4.306614 5.248782 5.273358 4.272654 2.967530 43 H 4.679050 5.877254 6.294618 5.553841 4.221431 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539756 1.475920 0.000000 26 C 6.093680 4.721358 3.029045 2.508472 1.400524 27 C 7.279203 5.973949 4.410346 3.779688 2.421918 28 C 7.450845 6.309428 5.209882 4.270528 2.794738 29 C 6.491336 5.521348 4.950595 3.765263 2.421938 30 C 5.131747 4.136491 3.768434 2.486132 1.399973 31 C 8.829007 7.727454 6.621136 5.705849 4.230073 32 H 6.300762 7.323045 9.049691 9.458541 10.885544 33 H 5.007843 6.460126 8.795759 8.607195 9.783367 34 H 2.958766 3.073022 4.309328 4.679901 6.007663 35 H 4.901591 5.297799 6.720989 6.270022 6.935831 36 H 1.085128 2.129157 4.479519 3.911483 4.949066 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288573 4.840788 2.737957 2.738086 2.162528 39 H 8.220290 6.865579 5.071768 4.653483 3.404588 40 H 6.952180 6.157073 5.889965 4.632744 3.404698 41 H 4.482511 3.743047 4.034686 2.678467 2.147337 42 H 2.758337 4.153779 6.486899 6.217221 7.368758 43 H 3.079316 4.114850 6.092301 6.150191 7.438004 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916815 13.233453 13.607437 12.724195 11.350949 33 H 11.054336 12.178787 12.173441 11.038300 9.790400 34 H 6.978880 8.239926 8.644917 7.892745 6.566213 35 H 8.115167 8.935389 8.728472 7.651957 6.682255 36 H 6.252250 7.321427 7.322284 6.251622 4.964231 37 H 2.923186 4.253366 5.283249 5.303824 4.304283 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610643 9.731581 9.776944 8.708685 7.441635 43 H 8.506161 9.732177 10.013860 9.130694 7.814703 31 32 33 34 35 31 C 0.000000 32 H 15.015940 0.000000 33 H 13.462128 4.166288 0.000000 34 H 10.032589 5.508601 6.080859 0.000000 35 H 9.832845 7.932024 7.018418 4.190830 0.000000 36 H 8.640105 6.871127 4.871157 3.968228 5.152894 37 H 6.623093 9.745347 9.773920 5.012568 7.523076 38 H 4.583197 11.782327 11.260477 6.919305 8.556525 39 H 2.675307 14.049692 13.151009 9.044120 9.888425 40 H 2.676166 13.188651 11.224783 8.475719 7.744254 41 H 4.596527 10.717812 8.918649 6.129761 5.927849 42 H 11.084938 5.195143 2.573225 4.783075 6.261048 43 H 11.377320 4.811196 3.529839 4.756753 7.320699 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590236 2.280108 0.000000 39 H 8.311048 4.707122 2.454275 0.000000 40 H 6.582386 6.321487 4.956177 4.302434 0.000000 41 H 4.185670 4.775809 4.295743 4.955199 2.475998 42 H 2.492351 7.493154 8.823834 10.686766 8.987125 43 H 3.221963 6.970014 8.510239 10.583718 9.587320 41 42 43 41 H 0.000000 42 H 6.647896 0.000000 43 H 7.215545 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252953 0.0642916 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3155732942 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2814422910 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000000 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2253 2162. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001662 -0.000000259 0.000000064 2 9 -0.000000260 -0.000002521 -0.000000217 3 9 -0.000001420 0.000001139 0.000000021 4 8 0.000001482 0.000000514 0.000000188 5 1 0.000001702 0.000000675 0.000000142 6 7 0.000000344 0.000001881 0.000000176 7 7 0.000001359 0.000001343 0.000000197 8 7 0.000000555 0.000001787 0.000000145 9 7 0.000000052 -0.000000049 -0.000000023 10 7 -0.000001712 -0.000001517 -0.000000231 11 6 0.000001245 0.000001464 0.000000153 12 6 -0.000000020 0.000002190 0.000000160 13 6 0.000000412 0.000001854 0.000000173 14 6 0.000000710 0.000001168 0.000000092 15 6 -0.000000455 -0.000000103 0.000000012 16 6 0.000000185 -0.000000879 -0.000000061 17 6 -0.000000234 -0.000001599 -0.000000105 18 6 -0.000001618 -0.000001473 -0.000000220 19 6 -0.000001843 -0.000000365 -0.000000185 20 6 -0.000000996 0.000000173 -0.000000038 21 6 -0.000000072 0.000000636 0.000000086 22 6 0.000000528 0.000000162 0.000000053 23 6 0.000001377 -0.000000745 0.000000069 24 6 0.000000525 -0.000000414 -0.000000026 25 6 0.000000014 -0.000000713 -0.000000031 26 6 0.000000533 -0.000001024 -0.000000002 27 6 0.000000110 -0.000001246 -0.000000112 28 6 -0.000000866 -0.000001087 -0.000000139 29 6 -0.000001412 -0.000000810 -0.000000122 30 6 -0.000000951 -0.000000527 -0.000000088 31 6 -0.000001356 -0.000001336 -0.000000208 32 1 0.000001716 0.000001117 0.000000200 33 1 -0.000000668 0.000002532 0.000000115 34 1 0.000000899 -0.000000974 -0.000000016 35 1 -0.000001963 -0.000001983 -0.000000286 36 1 -0.000000529 0.000001133 0.000000013 37 1 0.000001972 -0.000001097 0.000000067 38 1 0.000001322 -0.000001114 0.000000006 39 1 0.000000518 -0.000001496 -0.000000069 40 1 -0.000002169 -0.000000684 -0.000000190 41 1 -0.000001358 -0.000000310 -0.000000111 42 1 -0.000000284 0.000002172 0.000000125 43 1 0.000000966 0.000002385 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002532 RMS 0.000001003 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 0.000000044 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= 3.64D-12 DEPred=-4.88D-11 R=-7.45D-02 Trust test=-7.45D-02 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00141 0.00180 0.00278 0.00940 0.01116 Eigenvalues --- 0.01224 0.01502 0.01529 0.01585 0.01807 Eigenvalues --- 0.01883 0.01924 0.01970 0.02069 0.02098 Eigenvalues --- 0.02100 0.02152 0.02158 0.02170 0.02198 Eigenvalues --- 0.02206 0.02212 0.02226 0.02261 0.02374 Eigenvalues --- 0.02461 0.02535 0.02545 0.02605 0.02723 Eigenvalues --- 0.02835 0.03333 0.04994 0.05274 0.05463 Eigenvalues --- 0.05800 0.05959 0.06562 0.07193 0.07337 Eigenvalues --- 0.07690 0.08228 0.09141 0.10157 0.12169 Eigenvalues --- 0.13087 0.15100 0.15747 0.15885 0.15966 Eigenvalues --- 0.16001 0.16005 0.16012 0.16050 0.16127 Eigenvalues --- 0.16804 0.17874 0.18848 0.20324 0.20831 Eigenvalues --- 0.21998 0.22536 0.22803 0.22959 0.23818 Eigenvalues --- 0.23925 0.24426 0.24565 0.24822 0.24959 Eigenvalues --- 0.25024 0.25392 0.25721 0.26010 0.27958 Eigenvalues --- 0.28988 0.30121 0.30511 0.30802 0.32270 Eigenvalues --- 0.33141 0.33377 0.34413 0.34764 0.34979 Eigenvalues --- 0.35113 0.35180 0.35252 0.35346 0.35410 Eigenvalues --- 0.35420 0.35449 0.35610 0.35714 0.35801 Eigenvalues --- 0.35997 0.36170 0.36812 0.40661 0.41255 Eigenvalues --- 0.42321 0.42538 0.43791 0.45831 0.46643 Eigenvalues --- 0.46849 0.47904 0.48227 0.49060 0.50669 Eigenvalues --- 0.50899 0.51395 0.52188 0.52725 0.53189 Eigenvalues --- 0.55359 0.56440 0.56954 0.58271 0.61480 Eigenvalues --- 0.64810 0.68247 1.28529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.37800494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65564 0.34436 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 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-0.00000 -0.00000 0.02158 D91 0.00883 0.00000 -0.00000 0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 -0.00000 0.00000 3.13434 D94 -0.00618 0.00000 0.00000 -0.00000 0.00000 -0.00618 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 -0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.844125D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708098 5.250743 7.303200 2 9 0 -1.091600 8.017488 3.885217 3 9 0 3.926325 9.708375 4.030368 4 8 0 3.114434 5.636637 4.849332 5 1 0 3.289039 5.419103 3.911996 6 7 0 5.231357 7.470072 0.931287 7 7 0 4.367626 6.040629 2.442218 8 7 0 4.965562 7.083318 3.066985 9 7 0 2.060520 7.508353 8.471414 10 7 0 -0.517443 9.401935 15.385878 11 6 0 4.550995 6.321905 1.164597 12 6 0 5.469511 7.922536 2.151281 13 6 0 4.957403 7.164355 4.517648 14 6 0 3.556735 6.923829 5.050510 15 6 0 2.444221 8.031710 4.946885 16 6 0 1.085423 7.559548 4.605743 17 6 0 0.142486 8.435614 4.209704 18 6 0 0.383079 9.855027 4.363964 19 6 0 1.672044 10.260684 4.334304 20 6 0 2.684688 9.396685 4.460472 21 6 0 3.107297 7.546325 6.302344 22 6 0 2.326265 6.878726 7.363698 23 6 0 1.051712 5.472449 8.871411 24 6 0 1.337745 6.723952 9.342313 25 6 0 0.940413 7.282702 10.649319 26 6 0 0.404797 6.470872 11.657047 27 6 0 0.025992 7.010879 12.875445 28 6 0 0.185222 8.382422 13.105101 29 6 0 0.725810 9.203161 12.109309 30 6 0 1.099018 8.652056 10.893530 31 6 0 -0.203356 8.946370 14.366513 32 1 0 4.181058 5.675205 0.382417 33 1 0 5.988424 8.832204 2.413363 34 1 0 0.853046 6.506333 4.692660 35 1 0 -0.451557 10.488782 4.658552 36 1 0 3.749340 8.320822 6.709083 37 1 0 0.490872 4.681439 9.347171 38 1 0 0.289896 5.404116 11.500360 39 1 0 -0.386471 6.375175 13.650485 40 1 0 0.849740 10.264941 12.289442 41 1 0 1.518112 9.281377 10.117703 42 1 0 5.348601 8.135701 4.806478 43 1 0 5.602516 6.381446 4.924256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213041 0.000000 3 F 5.958392 5.297144 0.000000 4 O 2.854498 4.928356 4.231893 0.000000 5 H 3.745395 5.093360 4.337972 0.977960 0.000000 6 N 7.611836 7.000368 4.039482 4.816008 4.106544 7 N 5.596977 5.982756 4.021111 2.743701 1.926108 8 N 5.649329 6.183154 2.983127 2.948953 2.508861 9 N 2.566267 5.588227 5.295678 4.211120 5.163576 10 N 9.354951 11.597912 12.197893 11.763792 12.728009 11 C 6.849226 6.489657 4.480071 4.013798 3.155279 12 C 6.915849 6.787026 3.016888 4.248671 3.757892 13 C 4.688197 6.141518 2.787939 2.416706 2.489208 14 C 3.360251 4.915386 2.988475 1.375851 1.905801 15 C 3.718585 3.691798 2.418231 2.488991 2.934353 16 C 3.604799 2.338439 3.608218 2.806030 3.149398 17 C 4.707893 1.342792 3.996188 4.132296 4.369069 18 C 5.620873 2.404252 3.561935 5.048831 5.322246 19 C 5.823671 3.587664 2.340770 4.871093 5.121906 20 C 5.120904 4.061213 1.350482 3.804452 4.060446 21 C 2.868652 4.867775 3.241472 2.399626 3.204975 22 C 1.742446 5.007835 4.655985 2.913079 3.869325 23 C 1.714434 5.994427 7.045720 4.523152 5.440981 24 C 2.542733 6.111862 6.619992 4.952348 5.915955 25 C 3.989325 7.100850 7.655722 6.409037 7.374318 26 C 4.705666 8.064278 9.002712 7.374487 8.331319 27 C 6.080911 9.115178 10.036158 8.708932 9.670814 28 C 6.766729 9.315027 9.904786 9.180269 10.145350 29 C 6.299617 8.505556 8.704472 8.434031 9.385370 30 C 4.983009 7.370070 7.497497 7.048899 7.999374 31 C 8.197664 10.559800 11.156648 10.608430 11.573044 32 H 7.361585 6.749578 5.444161 4.592658 3.649550 33 H 7.420145 7.277146 2.763084 4.940183 4.602373 34 H 3.020354 2.591757 4.487398 2.427920 2.779490 35 H 6.252626 2.667395 4.491047 6.024617 6.344372 36 H 3.734304 5.612569 3.021943 3.326655 4.056544 37 H 2.446132 6.592904 8.083366 5.293962 6.157516 38 H 4.432942 8.168760 9.356871 7.229678 8.159555 39 H 6.777875 9.927480 11.056992 9.500635 10.452828 40 H 7.123312 8.913520 8.831050 9.050153 9.980677 41 H 4.919709 6.874002 6.560295 6.602129 7.520914 42 H 5.273506 6.506834 2.257990 3.352411 3.524457 43 H 4.701527 6.969034 3.831072 2.598251 2.702398 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179804 6.620284 6.150429 0.000000 10 N 15.675331 14.237297 13.681902 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408455 12 C 1.322811 2.200085 1.340435 7.192833 14.600918 13 C 3.609778 2.432695 1.452947 4.913505 12.373324 14 C 4.480038 2.870675 2.438156 3.779273 11.382432 15 C 4.920223 3.733262 3.284910 3.583773 10.937164 16 C 5.540614 4.214357 4.201196 3.987085 11.053275 17 C 6.130000 5.168343 5.137760 4.764540 11.237266 18 C 6.401334 5.841177 5.510324 5.019146 11.067919 19 C 5.660101 5.353038 4.748580 4.984167 11.299053 20 C 4.759465 4.262481 3.534948 4.476945 11.384998 21 C 5.776305 4.330834 3.759664 2.408744 9.954528 22 C 7.082737 5.393563 5.046730 1.301571 8.877423 23 C 9.192688 7.256214 7.183626 2.307075 7.767972 24 C 9.298509 7.566929 7.257406 1.377009 6.865711 25 C 10.624852 8.980259 8.586814 2.459437 5.389943 26 C 11.804068 10.040030 9.744990 3.737117 4.831753 27 C 13.037239 11.342107 10.982280 4.876707 3.509237 28 C 13.209755 11.690748 11.193887 5.074623 2.595205 29 C 12.175867 10.803568 10.209449 4.229433 3.510142 30 C 10.849866 9.430166 8.869380 2.845907 4.832852 31 C 14.567802 13.096794 12.564553 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560898 16.157607 33 H 2.150605 3.228112 2.128866 7.340367 14.523672 34 H 5.852036 4.199243 4.459655 4.091579 11.162780 35 H 7.436439 6.922625 6.593592 5.452651 10.782444 36 H 6.025204 4.877263 4.034289 2.572553 9.729389 37 H 10.053645 8.034612 8.076670 3.349953 7.730832 38 H 11.848693 9.954042 9.787920 4.091141 5.633081 39 H 13.947645 12.179433 11.880917 5.839061 3.491421 40 H 12.490698 11.277772 10.588504 4.862314 3.493120 41 H 10.072699 8.805411 8.150399 2.479534 5.649043 42 H 3.933690 3.307773 2.068831 4.963547 12.162958 43 H 4.155319 2.793139 2.085136 5.137897 12.490908 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614092 1.517783 0.000000 15 C 4.654850 4.120643 2.693071 1.573475 0.000000 16 C 5.038197 5.037496 3.893092 2.590239 1.478393 17 C 5.759808 5.733895 4.989424 3.827472 2.450420 18 C 6.331700 5.873864 5.309216 4.374398 2.812932 19 C 5.818022 4.965207 4.518235 3.898668 2.437178 20 C 4.878541 3.906497 3.186189 2.687680 1.468870 21 C 5.475391 4.790920 2.598833 1.468531 1.585098 22 C 6.609714 6.175664 3.886447 2.620482 2.680349 23 C 8.506559 8.407141 6.088696 4.793843 4.887822 24 C 8.795548 8.379680 6.047584 4.835643 4.717447 25 C 10.194086 9.650843 7.331276 6.190363 5.944763 26 C 11.282936 10.868222 8.495773 7.333908 7.184827 27 C 12.573555 12.061124 9.705418 8.585064 8.351765 28 C 12.879493 12.170513 9.899584 8.852741 8.472459 29 C 11.946564 11.104279 8.927286 7.939529 7.458254 30 C 10.582905 9.801037 7.599491 6.570237 6.128375 31 C 14.275232 13.507092 11.260957 10.247773 9.827291 32 H 1.080222 3.136796 4.463229 4.872364 5.422553 33 H 3.150749 1.079561 2.876237 4.063194 4.429548 34 H 5.114300 5.456738 4.160452 2.759038 2.218838 35 H 7.388919 6.923227 6.350474 5.378562 3.808658 36 H 5.948079 4.887860 2.756669 2.177051 2.211846 37 H 9.280638 9.331258 7.031291 5.734903 5.865356 38 H 11.217276 10.980716 8.581511 7.387985 7.381964 39 H 13.426794 12.996866 10.610773 9.476785 9.301052 40 H 12.369680 11.384702 9.321336 8.419797 7.838548 41 H 9.905300 8.995770 6.904428 5.948988 5.399695 42 H 4.146001 2.666482 1.086265 2.176917 2.909631 43 H 3.904392 3.175223 1.092908 2.120222 3.563525 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447901 0.000000 19 C 2.777398 2.384524 1.351616 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639432 3.736319 4.063100 3.647036 2.644791 22 C 3.099923 4.140105 4.651102 4.587251 3.859703 23 C 4.749005 5.598085 6.322274 6.625507 6.125571 24 C 4.816325 5.540949 5.958102 6.140064 5.726267 25 C 6.051651 6.590488 6.814189 7.020191 6.768548 26 C 7.167242 7.706617 8.040028 8.342132 8.096232 27 C 8.355322 8.782853 8.981203 9.285570 9.141800 28 C 8.586418 8.895659 8.866521 9.092051 9.055699 29 C 7.689882 7.958213 7.780280 7.903444 7.898061 30 C 6.382008 6.755393 6.677944 6.777867 6.667312 31 C 9.942678 10.175522 10.060842 10.290275 10.328273 32 H 5.565086 6.211122 6.910012 6.552799 5.720058 33 H 5.519565 6.128549 6.022533 4.935758 3.927336 34 H 1.082042 2.111934 3.397449 3.859316 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478510 4.389700 4.380077 3.703755 2.710575 37 H 5.578363 6.372501 7.184009 7.592890 7.136259 38 H 7.267358 7.897175 8.411149 8.766353 8.440121 39 H 9.239944 9.677476 9.946912 10.301742 10.149772 40 H 8.149474 8.314374 7.949780 7.997526 8.087872 41 H 5.790822 6.124714 5.892613 5.867747 5.777410 42 H 4.306615 5.248783 5.273358 4.272654 2.967530 43 H 4.679049 5.877254 6.294618 5.553840 4.221431 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450845 6.309428 5.209883 4.270528 2.794738 29 C 6.491335 5.521348 4.950596 3.765263 2.421938 30 C 5.131746 4.136490 3.768435 2.486132 1.399973 31 C 8.829007 7.727454 6.621137 5.705849 4.230074 32 H 6.300761 7.323046 9.049693 9.458543 10.885546 33 H 5.007849 6.460131 8.795764 8.607200 9.783371 34 H 2.958768 3.073027 4.309333 4.679911 6.007676 35 H 4.901586 5.297794 6.720982 6.270022 6.935836 36 H 1.085128 2.129156 4.479519 3.911481 4.949063 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288575 4.840790 2.737956 2.738087 2.162528 39 H 8.220291 6.865580 5.071767 4.653483 3.404588 40 H 6.952178 6.157072 5.889966 4.632744 3.404698 41 H 4.482508 3.743046 4.034688 2.678467 2.147337 42 H 2.758337 4.153779 6.486899 6.217218 7.368754 43 H 3.079316 4.114849 6.092301 6.150188 7.437998 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916816 13.233455 13.607440 12.724197 11.350951 33 H 11.054342 12.178792 12.173443 11.038301 9.790402 34 H 6.978888 8.239936 8.644933 7.892765 6.566233 35 H 8.115164 8.935390 8.728484 7.651980 6.682275 36 H 6.252250 7.321427 7.322280 6.251615 4.964224 37 H 2.923185 4.253366 5.283251 5.303826 4.304285 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610642 9.731579 9.776938 8.708675 7.441625 43 H 8.506159 9.732173 10.013851 9.130680 7.814691 31 32 33 34 35 31 C 0.000000 32 H 15.015942 0.000000 33 H 13.462130 4.166288 0.000000 34 H 10.032606 5.508596 6.080869 0.000000 35 H 9.832860 7.932022 7.018439 4.190829 0.000000 36 H 8.640101 6.871126 4.871162 3.968230 5.152889 37 H 6.623094 9.745350 9.773925 5.012572 7.523068 38 H 4.583197 11.782329 11.260484 6.919306 8.556513 39 H 2.675308 14.049694 13.151014 9.044127 9.888421 40 H 2.676166 13.188654 11.224782 8.475744 7.744286 41 H 4.596527 10.717815 8.918649 6.129786 5.927880 42 H 11.084930 5.195143 2.573225 4.783075 6.261047 43 H 11.377310 4.811198 3.529833 4.756753 7.320698 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590240 2.280104 0.000000 39 H 8.311049 4.707121 2.454275 0.000000 40 H 6.582376 6.321490 4.956177 4.302434 0.000000 41 H 4.185658 4.775811 4.295743 4.955199 2.475998 42 H 2.492351 7.493153 8.823838 10.686766 8.987111 43 H 3.221964 6.970014 8.510243 10.583717 9.587302 41 42 43 41 H 0.000000 42 H 6.647882 0.000000 43 H 7.215528 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252950 0.0642915 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3152703967 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2811394004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000005 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1232. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3335 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2329 1632. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001675 -0.000000306 0.000000113 2 9 -0.000000087 -0.000002483 -0.000000175 3 9 -0.000001405 0.000001097 0.000000035 4 8 0.000001471 0.000000547 0.000000152 5 1 0.000001715 0.000000667 0.000000169 6 7 0.000000282 0.000001977 0.000000142 7 7 0.000001514 0.000001311 0.000000197 8 7 0.000000574 0.000001801 0.000000181 9 7 -0.000000055 0.000000054 0.000000042 10 7 -0.000001769 -0.000001470 -0.000000149 11 6 0.000001182 0.000001410 0.000000183 12 6 -0.000000069 0.000002163 0.000000180 13 6 0.000000447 0.000001881 0.000000104 14 6 0.000000688 0.000000945 0.000000113 15 6 -0.000000206 0.000000166 -0.000000079 16 6 0.000000148 -0.000000937 -0.000000018 17 6 -0.000000655 -0.000001514 -0.000000145 18 6 -0.000001452 -0.000001493 -0.000000214 19 6 -0.000001683 -0.000000482 -0.000000151 20 6 -0.000001249 0.000000298 -0.000000087 21 6 0.000000045 0.000000626 0.000000045 22 6 0.000000506 0.000000084 0.000000020 23 6 0.000001416 -0.000000692 0.000000041 24 6 0.000000515 -0.000000522 -0.000000004 25 6 0.000000044 -0.000000700 -0.000000054 26 6 0.000000581 -0.000001040 0.000000012 27 6 0.000000153 -0.000001132 -0.000000032 28 6 -0.000000919 -0.000001075 -0.000000039 29 6 -0.000001506 -0.000000832 -0.000000087 30 6 -0.000000993 -0.000000518 -0.000000087 31 6 -0.000001252 -0.000001464 -0.000000478 32 1 0.000001711 0.000001122 0.000000191 33 1 -0.000000690 0.000002553 0.000000125 34 1 0.000000883 -0.000001095 0.000000008 35 1 -0.000002009 -0.000001979 -0.000000310 36 1 -0.000000519 0.000001147 0.000000033 37 1 0.000001980 -0.000001071 0.000000055 38 1 0.000001387 -0.000001133 0.000000027 39 1 0.000000583 -0.000001503 -0.000000079 40 1 -0.000002235 -0.000000685 -0.000000231 41 1 -0.000001409 -0.000000297 -0.000000135 42 1 -0.000000288 0.000002191 0.000000140 43 1 0.000000949 0.000002383 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002553 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000064 Search for a local minimum. Step number 107 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 107 DE= -1.73D-11 DEPred=-8.84D-12 R= 1.95D+00 Trust test= 1.95D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00173 0.00264 0.00316 0.00909 0.01100 Eigenvalues --- 0.01222 0.01487 0.01502 0.01582 0.01807 Eigenvalues --- 0.01883 0.01925 0.01948 0.02057 0.02098 Eigenvalues --- 0.02099 0.02151 0.02154 0.02166 0.02198 Eigenvalues --- 0.02205 0.02213 0.02227 0.02257 0.02365 Eigenvalues --- 0.02463 0.02535 0.02541 0.02602 0.02722 Eigenvalues --- 0.02812 0.03336 0.04825 0.05278 0.05437 Eigenvalues --- 0.05733 0.05905 0.06553 0.07006 0.07318 Eigenvalues --- 0.07667 0.08225 0.09089 0.10102 0.12173 Eigenvalues --- 0.13056 0.14741 0.15746 0.15879 0.15951 Eigenvalues --- 0.16000 0.16003 0.16011 0.16048 0.16124 Eigenvalues --- 0.16744 0.17805 0.18816 0.20271 0.20817 Eigenvalues --- 0.22007 0.22384 0.22823 0.22958 0.23830 Eigenvalues --- 0.23927 0.24416 0.24533 0.24759 0.24965 Eigenvalues --- 0.25024 0.25392 0.25615 0.26008 0.27979 Eigenvalues --- 0.29090 0.29651 0.30466 0.30732 0.32289 Eigenvalues --- 0.33211 0.33563 0.34333 0.34741 0.34983 Eigenvalues --- 0.35093 0.35165 0.35255 0.35347 0.35420 Eigenvalues --- 0.35428 0.35453 0.35626 0.35727 0.35796 Eigenvalues --- 0.35998 0.36197 0.36870 0.40585 0.41327 Eigenvalues --- 0.42347 0.42545 0.44089 0.45827 0.46605 Eigenvalues --- 0.46688 0.47851 0.48314 0.48936 0.50507 Eigenvalues --- 0.50739 0.51188 0.52173 0.52702 0.53286 Eigenvalues --- 0.55404 0.56474 0.56959 0.58233 0.61467 Eigenvalues --- 0.64804 0.68598 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-8.42842759D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73089675D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 -0.00000 0.00000 0.00001 0.00001 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73614 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55418 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87610 0.00000 0.00000 0.00000 0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 0.00000 0.00000 -0.00000 -0.00000 2.00623 A23 2.00737 -0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11505 A25 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02659 0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 -0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A31 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 -0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A37 2.03795 0.00000 0.00000 0.00000 0.00000 2.03796 A38 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 -0.00000 0.00000 -0.00000 -0.00000 2.16806 A40 2.12496 -0.00000 0.00000 -0.00001 -0.00001 2.12495 A41 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 0.00000 0.00000 -0.00000 -0.00000 2.11427 A43 2.10334 0.00000 0.00000 0.00001 0.00001 2.10335 A44 2.19285 0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13129 A47 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 -0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24875 A55 1.99692 0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.12271 D5 -0.84999 0.00000 0.00000 0.00003 0.00003 -0.84997 D6 1.68290 -0.00000 0.00000 0.00002 0.00002 1.68292 D7 2.90549 -0.00000 0.00000 0.00002 0.00002 2.90551 D8 -0.00802 0.00000 0.00000 -0.00000 -0.00000 -0.00802 D9 3.13431 0.00000 0.00000 0.00000 0.00000 3.13432 D10 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00711 D11 -3.13171 0.00000 0.00000 0.00000 0.00000 -3.13171 D12 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D13 3.11876 -0.00000 0.00000 -0.00001 -0.00001 3.11875 D14 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13679 0.00000 0.00000 -0.00000 -0.00000 -3.13679 D16 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00427 D17 3.13467 -0.00000 0.00000 -0.00000 -0.00000 3.13467 D18 -3.12069 0.00000 0.00000 0.00001 0.00001 -3.12068 D19 0.01825 0.00000 0.00000 0.00001 0.00001 0.01826 D20 -0.84109 -0.00000 0.00000 -0.00004 -0.00004 -0.84113 D21 -2.99359 -0.00000 0.00000 -0.00004 -0.00004 -2.99363 D22 1.21647 -0.00000 0.00000 -0.00004 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-0.00000 -2.58404 D41 2.44633 -0.00000 0.00000 -0.00000 -0.00000 2.44633 D42 -0.10411 -0.00000 0.00000 -0.00000 -0.00000 -0.10411 D43 0.07994 0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 0.00000 0.00000 0.00000 0.00000 2.67474 D45 -2.39599 -0.00000 0.00000 -0.00001 -0.00001 -2.39600 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88749 0.00000 0.00000 0.00001 0.00001 -2.88747 D48 0.27080 0.00000 0.00000 0.00001 0.00001 0.27081 D49 -0.26609 0.00000 0.00000 0.00001 0.00001 -0.26607 D50 2.89220 0.00000 0.00000 0.00001 0.00001 2.89221 D51 2.29319 0.00000 0.00000 0.00002 0.00002 2.29321 D52 -0.83171 -0.00000 0.00000 0.00002 0.00002 -0.83170 D53 0.04289 0.00000 0.00000 -0.00003 -0.00003 0.04286 D54 3.07870 0.00000 0.00000 -0.00002 -0.00002 3.07868 D55 -2.52964 -0.00000 0.00000 -0.00002 -0.00002 -2.52966 D56 0.50618 -0.00000 0.00000 -0.00002 -0.00002 0.50616 D57 1.20083 -0.00000 0.00000 -0.00003 -0.00003 1.20080 D58 -2.04654 -0.00000 0.00000 -0.00002 -0.00002 -2.04656 D59 -0.22919 0.00000 0.00000 -0.00001 -0.00001 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13068 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20536 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02780 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00001 -0.00001 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00001 -0.00001 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00001 -0.00001 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69895 0.00000 0.00000 0.00001 0.00001 2.69896 D73 2.78064 0.00000 0.00000 0.00002 0.00002 2.78066 D74 -0.25188 0.00000 0.00000 0.00001 0.00001 -0.25187 D75 -0.06323 0.00000 0.00000 0.00003 0.00003 -0.06320 D76 3.06196 0.00000 0.00000 0.00003 0.00003 3.06199 D77 1.27096 0.00000 0.00000 0.00003 0.00003 1.27100 D78 -1.88703 0.00000 0.00000 0.00003 0.00003 -1.88700 D79 -2.67953 0.00000 0.00000 0.00003 0.00003 -2.67950 D80 0.44567 0.00000 0.00000 0.00002 0.00002 0.44569 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D82 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D83 -3.12179 0.00000 0.00000 0.00000 0.00000 -3.12178 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95346 0.00000 0.00000 0.00004 0.00004 -2.95341 D86 0.18854 0.00000 0.00000 0.00004 0.00004 0.18859 D87 0.19848 0.00000 0.00000 0.00005 0.00005 0.19852 D88 -2.94271 0.00000 0.00000 0.00005 0.00005 -2.94267 D89 -3.13236 -0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02159 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D94 -0.00618 0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00686 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 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 0.000045 0.000004 NO Predicted change in Energy=-4.446933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708129 5.250727 7.303211 2 9 0 -1.091580 8.017541 3.885238 3 9 0 3.926370 9.708377 4.030421 4 8 0 3.114422 5.636635 4.849323 5 1 0 3.289033 5.419098 3.911989 6 7 0 5.231289 7.470078 0.931271 7 7 0 4.367631 6.040599 2.442211 8 7 0 4.965551 7.083301 3.066973 9 7 0 2.060531 7.508345 8.471415 10 7 0 -0.517497 9.401943 15.385852 11 6 0 4.550965 6.321889 1.164588 12 6 0 5.469456 7.922541 2.151264 13 6 0 4.957408 7.164330 4.517635 14 6 0 3.556742 6.923819 5.050510 15 6 0 2.444240 8.031718 4.946903 16 6 0 1.085437 7.559574 4.605766 17 6 0 0.142511 8.435652 4.209725 18 6 0 0.383122 9.855061 4.363982 19 6 0 1.672091 10.260708 4.334328 20 6 0 2.684722 9.396694 4.460502 21 6 0 3.107322 7.546310 6.302351 22 6 0 2.326286 6.878713 7.363704 23 6 0 1.051735 5.472436 8.871419 24 6 0 1.337758 6.723943 9.342315 25 6 0 0.940413 7.282698 10.649315 26 6 0 0.404847 6.470859 11.657063 27 6 0 0.026029 7.010869 12.875455 28 6 0 0.185194 8.382424 13.105085 29 6 0 0.725732 9.203172 12.109273 30 6 0 1.098955 8.652064 10.893500 31 6 0 -0.203398 8.946375 14.366491 32 1 0 4.181031 5.675184 0.382411 33 1 0 5.988347 8.832221 2.413341 34 1 0 0.853046 6.506363 4.692686 35 1 0 -0.451510 10.488827 4.658561 36 1 0 3.749379 8.320795 6.709092 37 1 0 0.490895 4.681427 9.347179 38 1 0 0.289999 5.404094 11.500396 39 1 0 -0.386394 6.375159 13.650511 40 1 0 0.849612 10.264961 12.289386 41 1 0 1.518011 9.281391 10.117658 42 1 0 5.348621 8.135670 4.806468 43 1 0 5.602516 6.381411 4.924232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213076 0.000000 3 F 5.958388 5.297153 0.000000 4 O 2.854496 4.928349 4.231895 0.000000 5 H 3.745396 5.093368 4.337988 0.977960 0.000000 6 N 7.611819 7.000308 4.039496 4.815991 4.106526 7 N 5.596979 5.982777 4.021159 2.743704 1.926106 8 N 5.649322 6.183139 2.983145 2.948948 2.508852 9 N 2.566268 5.588211 5.295651 4.211120 5.163578 10 N 9.354950 11.597855 12.197855 11.763792 12.728010 11 C 6.849219 6.489645 4.480113 4.013789 3.155268 12 C 6.915832 6.786964 3.016878 4.248655 3.757875 13 C 4.688190 6.141510 2.787937 2.416706 2.489200 14 C 3.360248 4.915383 2.988473 1.375850 1.905802 15 C 3.718596 3.691796 2.418229 2.488993 2.934367 16 C 3.604820 2.338439 3.608223 2.806028 3.149413 17 C 4.707926 1.342792 3.996194 4.132292 4.369079 18 C 5.620908 2.404251 3.561936 5.048829 5.322255 19 C 5.823699 3.587667 2.340769 4.871097 5.121920 20 C 5.120915 4.061213 1.350483 3.804453 4.060459 21 C 2.868652 4.867779 3.241457 2.399625 3.204978 22 C 1.742446 5.007840 4.655968 2.913078 3.869327 23 C 1.714434 5.994443 7.045706 4.523150 5.440982 24 C 2.542732 6.111854 6.619968 4.952348 5.915956 25 C 3.989325 7.100826 7.655692 6.409036 7.374320 26 C 4.705666 8.064290 9.002684 7.374486 8.331320 27 C 6.080910 9.115176 10.036127 8.708931 9.670815 28 C 6.766728 9.314981 9.904750 9.180269 10.145350 29 C 6.299616 8.505474 8.704434 8.434032 9.385371 30 C 4.983008 7.369993 7.497461 7.048900 7.999375 31 C 8.197663 10.559747 11.156611 10.608430 11.573045 32 H 7.361581 6.749582 5.444214 4.592651 3.649543 33 H 7.420121 7.277057 2.763032 4.940164 4.602353 34 H 3.020369 2.591756 4.487405 2.427917 2.779509 35 H 6.252672 2.667391 4.491046 6.024618 6.344383 36 H 3.734301 5.612575 3.021918 3.326654 4.056544 37 H 2.446133 6.592926 8.083355 5.293961 6.157518 38 H 4.432942 8.168812 9.356846 7.229675 8.159556 39 H 6.777876 9.927500 11.056962 9.500634 10.452829 40 H 7.123310 8.913407 8.831009 9.050154 9.980678 41 H 4.919707 6.873888 6.560257 6.602130 7.520914 42 H 5.273501 6.506828 2.257976 3.352411 3.524451 43 H 4.701514 6.969028 3.831066 2.598252 2.702385 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179789 6.620294 6.150431 0.000000 10 N 15.675316 14.237308 13.681911 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408451 12 C 1.322811 2.200085 1.340435 7.192818 14.600909 13 C 3.609778 2.432693 1.452946 4.913514 12.373343 14 C 4.480027 2.870687 2.438155 3.779274 11.382434 15 C 4.920202 3.733293 3.284911 3.583760 10.937140 16 C 5.540579 4.214387 4.201191 3.987064 11.053233 17 C 6.129947 5.168368 5.137748 4.764526 11.237221 18 C 6.401279 5.841203 5.510313 5.019142 11.067883 19 C 5.660062 5.353071 4.748577 4.984162 11.299024 20 C 4.759445 4.262518 3.534953 4.476929 11.384968 21 C 5.776292 4.330847 3.759663 2.408744 9.954530 22 C 7.082722 5.393572 5.046729 1.301571 8.877423 23 C 9.192670 7.256217 7.183622 2.307076 7.767969 24 C 9.298493 7.566937 7.257406 1.377009 6.865711 25 C 10.624835 8.980268 8.586816 2.459437 5.389942 26 C 11.804050 10.040034 9.744986 3.737114 4.831753 27 C 13.037221 11.342113 10.982279 4.876705 3.509237 28 C 13.209739 11.690758 11.193893 5.074623 2.595205 29 C 12.175852 10.803582 10.209462 4.229437 3.510142 30 C 10.849852 9.430179 8.869392 2.845912 4.832852 31 C 14.567786 13.096805 12.564560 6.476513 1.159869 32 H 2.150799 2.100267 3.131316 8.560898 16.157602 33 H 2.150605 3.228113 2.128866 7.340344 14.523657 34 H 5.852008 4.199272 4.459653 4.091550 11.162731 35 H 7.436380 6.922649 6.593581 5.452658 10.782413 36 H 6.025196 4.877275 4.034290 2.572560 9.729402 37 H 10.053627 8.034614 8.076666 3.349953 7.730827 38 H 11.848672 9.954041 9.787908 4.091134 5.633082 39 H 13.947626 12.179437 11.880912 5.839057 3.491420 40 H 12.490686 11.277790 10.588523 4.862320 3.493120 41 H 10.072685 8.805428 8.150417 2.479543 5.649043 42 H 3.933691 3.307775 2.068832 4.963559 12.162983 43 H 4.155327 2.793121 2.085134 5.137912 12.490943 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056006 3.614076 1.517783 0.000000 15 C 4.654859 4.120612 2.693073 1.573479 0.000000 16 C 5.038200 5.037454 3.893089 2.590238 1.478392 17 C 5.759802 5.733837 4.989419 3.827471 2.450419 18 C 6.331694 5.873802 5.309212 4.374400 2.812932 19 C 5.818029 4.965156 4.518236 3.898674 2.437182 20 C 4.878559 3.906462 3.186190 2.687683 1.468869 21 C 5.475392 4.790903 2.598834 1.468530 1.585099 22 C 6.609712 6.175648 3.886449 2.620481 2.680347 23 C 8.506551 8.407125 6.088696 4.793841 4.887823 24 C 8.795542 8.379665 6.047590 4.835642 4.717438 25 C 10.194081 9.650829 7.331287 6.190363 5.944748 26 C 11.282930 10.868204 8.495772 7.333904 7.184821 27 C 12.573550 12.061108 9.705421 8.585061 8.351755 28 C 12.879489 12.170502 9.899600 8.852742 8.472439 29 C 11.946561 11.104273 8.927313 7.939534 7.458224 30 C 10.582902 9.801029 7.599517 6.570242 6.128347 31 C 14.275228 13.507082 11.260975 10.247774 9.827269 32 H 1.080222 3.136796 4.463227 4.872368 5.422572 33 H 3.150749 1.079561 2.876239 4.063172 4.429496 34 H 5.114305 5.456705 4.160451 2.759037 2.218837 35 H 7.388909 6.923164 6.350475 5.378568 3.808661 36 H 5.948083 4.887849 2.756669 2.177050 2.211845 37 H 9.280629 9.331242 7.031290 5.734902 5.865359 38 H 11.217268 10.980693 8.581496 7.387976 7.381966 39 H 13.426788 12.996848 10.610770 9.476780 9.301047 40 H 12.369679 11.384700 9.321373 8.419804 7.838511 41 H 9.905298 8.995767 6.904466 5.948996 5.399656 42 H 4.146003 2.666483 1.086265 2.176918 2.909632 43 H 3.904385 3.175239 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777402 2.384527 1.351618 0.000000 20 C 2.440046 2.729346 2.348783 1.337110 0.000000 21 C 2.639431 3.736325 4.063112 3.647048 2.644791 22 C 3.099919 4.140111 4.651115 4.587263 3.859700 23 C 4.749008 5.598100 6.322296 6.625525 6.125572 24 C 4.816310 5.540943 5.958106 6.140067 5.726256 25 C 6.051626 6.590469 6.814180 7.020183 6.768531 26 C 7.167237 7.706626 8.040045 8.342141 8.096223 27 C 8.355308 8.782850 8.981209 9.285571 9.141786 28 C 8.586381 8.895622 8.866494 9.092029 9.055672 29 C 7.689825 7.958146 7.780223 7.903401 7.898024 30 C 6.381952 6.755329 6.677891 6.777828 6.667278 31 C 9.942638 10.175479 10.060810 10.290249 10.328244 32 H 5.565102 6.211132 6.910021 6.552820 5.720087 33 H 5.519501 6.128463 6.022437 4.935669 3.927268 34 H 1.082042 2.111934 3.397448 3.859321 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326851 36 H 3.478509 4.389707 4.380091 3.703767 2.710573 37 H 5.578370 6.372520 7.184035 7.592909 7.136261 38 H 7.267375 7.897213 8.411194 8.766379 8.440121 39 H 9.239943 9.677490 9.946934 10.301753 10.149763 40 H 8.149401 8.314282 7.949695 7.997464 8.087826 41 H 5.790745 6.124619 5.892526 5.867684 5.777363 42 H 4.306612 5.248779 5.273357 4.272655 2.967530 43 H 4.679048 5.877251 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423901 0.000000 24 C 3.612343 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093677 4.721356 3.029047 2.508472 1.400524 27 C 7.279200 5.973948 4.410347 3.779688 2.421918 28 C 7.450846 6.309428 5.209881 4.270527 2.794738 29 C 6.491340 5.521350 4.950592 3.765263 2.421938 30 C 5.131752 4.136493 3.768431 2.486132 1.399973 31 C 8.829008 7.727454 6.621135 5.705848 4.230073 32 H 6.300766 7.323046 9.049688 9.458540 10.885542 33 H 5.007821 6.460107 8.795741 8.607177 9.783350 34 H 2.958763 3.073015 4.309326 4.679887 6.007642 35 H 4.901606 5.297818 6.721019 6.270039 6.935839 36 H 1.085128 2.129158 4.479519 3.911486 4.949071 37 H 4.931959 3.482944 1.080086 2.211125 2.943507 38 H 6.288566 4.840783 2.737962 2.738085 2.162528 39 H 8.220286 6.865577 5.071770 4.653483 3.404588 40 H 6.952186 6.157076 5.889962 4.632744 3.404698 41 H 4.482519 3.743051 4.034682 2.678467 2.147336 42 H 2.758339 4.153783 6.486900 6.217227 7.368768 43 H 3.079317 4.114853 6.092300 6.150199 7.438017 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916813 13.233452 13.607435 12.724193 11.350947 33 H 11.054316 12.178768 12.173426 11.038289 9.790388 34 H 6.978875 8.239915 8.644888 7.892702 6.566171 35 H 8.115199 8.935412 8.728465 7.651923 6.682223 36 H 6.252246 7.321426 7.322291 6.251639 4.964248 37 H 2.923190 4.253368 5.283247 5.303818 4.304277 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146872 1.083943 2.157154 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610642 9.731584 9.776959 8.708710 7.441659 43 H 8.506161 9.732182 10.013880 9.130726 7.814735 31 32 33 34 35 31 C 0.000000 32 H 15.015938 0.000000 33 H 13.462114 4.166288 0.000000 34 H 10.032559 5.508612 6.080818 0.000000 35 H 9.832834 7.932027 7.018341 4.190829 0.000000 36 H 8.640113 6.871133 4.871140 3.968224 5.152913 37 H 6.623090 9.745343 9.773903 5.012569 7.523109 38 H 4.583197 11.782326 11.260452 6.919316 8.556579 39 H 2.675307 14.049691 13.150987 9.044118 9.888462 40 H 2.676166 13.188648 11.224776 8.475666 7.744193 41 H 4.596527 10.717809 8.918641 6.129705 5.927787 42 H 11.084954 5.195145 2.573225 4.783073 6.261051 43 H 11.377342 4.811186 3.529860 4.756752 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590224 2.280121 0.000000 39 H 8.311042 4.707126 2.454276 0.000000 40 H 6.582409 6.321480 4.956178 4.302433 0.000000 41 H 4.185698 4.775801 4.295743 4.955199 2.475998 42 H 2.492354 7.493154 8.823822 10.686763 8.987159 43 H 3.221964 6.970012 8.510224 10.583715 9.587364 41 42 43 41 H 0.000000 42 H 6.647932 0.000000 43 H 7.215590 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252958 0.0642918 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3159594226 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2818284088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000027 0.000033 -0.000021 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1981. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3456 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1804 1312. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001710 -0.000000210 0.000000075 2 9 -0.000000218 -0.000002495 -0.000000193 3 9 -0.000001428 0.000001125 -0.000000049 4 8 0.000001481 0.000000491 0.000000195 5 1 0.000001680 0.000000686 0.000000137 6 7 0.000000412 0.000001807 0.000000265 7 7 0.000001166 0.000001438 0.000000253 8 7 0.000000519 0.000001754 0.000000069 9 7 0.000000093 -0.000000004 0.000000016 10 7 -0.000001726 -0.000001501 -0.000000206 11 6 0.000001326 0.000001485 0.000000014 12 6 0.000000034 0.000002265 0.000000133 13 6 0.000000500 0.000001847 0.000000284 14 6 0.000000754 0.000001239 0.000000164 15 6 -0.000000311 -0.000000226 0.000000143 16 6 0.000000152 -0.000000927 -0.000000143 17 6 -0.000000307 -0.000001589 -0.000000160 18 6 -0.000001567 -0.000001308 -0.000000259 19 6 -0.000001976 -0.000000601 -0.000000109 20 6 -0.000000966 0.000000333 -0.000000052 21 6 -0.000000184 0.000000718 -0.000000030 22 6 0.000000542 0.000000132 0.000000019 23 6 0.000001295 -0.000000777 0.000000145 24 6 0.000000540 -0.000000475 -0.000000047 25 6 0.000000020 -0.000000754 -0.000000061 26 6 0.000000513 -0.000001072 0.000000079 27 6 0.000000100 -0.000001345 -0.000000169 28 6 -0.000000897 -0.000001005 -0.000000019 29 6 -0.000001372 -0.000000820 -0.000000178 30 6 -0.000000945 -0.000000402 -0.000000080 31 6 -0.000001325 -0.000001381 -0.000000313 32 1 0.000001689 0.000001120 0.000000222 33 1 -0.000000660 0.000002463 0.000000086 34 1 0.000000900 -0.000001000 -0.000000008 35 1 -0.000001960 -0.000002033 -0.000000250 36 1 -0.000000538 0.000001123 0.000000025 37 1 0.000001980 -0.000001080 0.000000066 38 1 0.000001310 -0.000001098 -0.000000008 39 1 0.000000509 -0.000001501 -0.000000088 40 1 -0.000002155 -0.000000674 -0.000000198 41 1 -0.000001354 -0.000000322 -0.000000082 42 1 -0.000000258 0.000002150 0.000000113 43 1 0.000000926 0.000002424 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002495 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000065 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= 4.55D-11 DEPred=-4.45D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00145 0.00176 0.00294 0.00952 0.01109 Eigenvalues --- 0.01237 0.01502 0.01552 0.01586 0.01807 Eigenvalues --- 0.01884 0.01926 0.01988 0.02070 0.02098 Eigenvalues --- 0.02102 0.02152 0.02160 0.02176 0.02198 Eigenvalues --- 0.02207 0.02213 0.02227 0.02263 0.02372 Eigenvalues --- 0.02462 0.02536 0.02555 0.02604 0.02725 Eigenvalues --- 0.02845 0.03335 0.04960 0.05306 0.05458 Eigenvalues --- 0.05830 0.05962 0.06568 0.07138 0.07331 Eigenvalues --- 0.07707 0.08228 0.09137 0.10171 0.12171 Eigenvalues --- 0.13148 0.15058 0.15733 0.15881 0.15961 Eigenvalues --- 0.16001 0.16005 0.16012 0.16053 0.16131 Eigenvalues --- 0.16832 0.17856 0.18909 0.20304 0.20824 Eigenvalues --- 0.21997 0.22485 0.22820 0.22960 0.23813 Eigenvalues --- 0.23951 0.24431 0.24592 0.24835 0.24961 Eigenvalues --- 0.25025 0.25404 0.25727 0.26011 0.28028 Eigenvalues --- 0.29080 0.30102 0.30672 0.30863 0.32287 Eigenvalues --- 0.33155 0.33465 0.34425 0.34763 0.34975 Eigenvalues --- 0.35109 0.35173 0.35256 0.35346 0.35417 Eigenvalues --- 0.35421 0.35451 0.35626 0.35728 0.35801 Eigenvalues --- 0.35998 0.36182 0.36812 0.40722 0.41376 Eigenvalues --- 0.42354 0.42543 0.43978 0.45830 0.46654 Eigenvalues --- 0.46864 0.47945 0.48471 0.49097 0.50717 Eigenvalues --- 0.50876 0.51464 0.52215 0.52775 0.53232 Eigenvalues --- 0.55635 0.56446 0.56975 0.58279 0.61471 Eigenvalues --- 0.64817 0.68384 1.28562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-9.86601684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45453 0.54547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R5 1.84808 0.00000 -0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 -0.00000 0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 -0.00000 0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 -0.00000 0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 -0.00000 0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.52677 0.00000 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0.00000 3.07869 D55 -2.52966 0.00000 0.00001 -0.00001 0.00001 -2.52965 D56 0.50616 0.00000 0.00001 -0.00000 0.00000 0.50617 D57 1.20080 0.00000 0.00002 -0.00001 0.00001 1.20081 D58 -2.04656 -0.00000 0.00001 -0.00001 0.00000 -2.04656 D59 -0.22920 -0.00000 0.00000 -0.00000 0.00000 -0.22920 D60 -2.56898 -0.00000 0.00000 -0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 -0.00000 0.00000 -0.00000 -0.05778 D63 3.13067 0.00000 0.00000 -0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 -0.00000 0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 -0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 -0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 -0.00000 0.00000 0.47431 D69 0.48987 0.00000 0.00000 -0.00000 0.00000 0.48987 D70 -2.47649 0.00000 0.00000 -0.00000 0.00000 -2.47649 D71 -0.25570 0.00000 -0.00000 0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 -0.00000 0.00000 -0.00000 2.69896 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-0.00000 0.02159 D91 0.00883 0.00000 -0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13434 D94 -0.00618 -0.00000 0.00000 0.00000 0.00000 -0.00618 D95 -0.00686 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 0.00000 0.00000 3.12465 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.314961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708102 5.250740 7.303202 2 9 0 -1.091586 8.017506 3.885203 3 9 0 3.926348 9.708379 4.030403 4 8 0 3.114429 5.636638 4.849331 5 1 0 3.289041 5.419100 3.911997 6 7 0 5.231319 7.470077 0.931283 7 7 0 4.367637 6.040610 2.442220 8 7 0 4.965558 7.083311 3.066984 9 7 0 2.060523 7.508351 8.471416 10 7 0 -0.517455 9.401933 15.385875 11 6 0 4.550985 6.321894 1.164598 12 6 0 5.469477 7.922543 2.151276 13 6 0 4.957405 7.164345 4.517646 14 6 0 3.556738 6.923826 5.050513 15 6 0 2.444228 8.031715 4.946892 16 6 0 1.085430 7.559559 4.605746 17 6 0 0.142500 8.435628 4.209697 18 6 0 0.383098 9.855040 4.363952 19 6 0 1.672064 10.260694 4.334304 20 6 0 2.684703 9.396690 4.460485 21 6 0 3.107304 7.546321 6.302348 22 6 0 2.326270 6.878723 7.363701 23 6 0 1.051714 5.472447 8.871413 24 6 0 1.337747 6.723950 9.342315 25 6 0 0.940412 7.282700 10.649320 26 6 0 0.404817 6.470866 11.657055 27 6 0 0.026009 7.010873 12.875452 28 6 0 0.185216 8.382420 13.105100 29 6 0 0.725783 9.203163 12.109300 30 6 0 1.098995 8.652059 10.893522 31 6 0 -0.203365 8.946368 14.366510 32 1 0 4.181053 5.675188 0.382420 33 1 0 5.988373 8.832221 2.413354 34 1 0 0.853047 6.506346 4.692666 35 1 0 -0.451540 10.488799 4.658527 36 1 0 3.749352 8.320814 6.709088 37 1 0 0.490872 4.681438 9.347171 38 1 0 0.289935 5.404107 11.500374 39 1 0 -0.386437 6.375166 13.650498 40 1 0 0.849695 10.264947 12.289426 41 1 0 1.518074 9.281383 10.117690 42 1 0 5.348611 8.135688 4.806477 43 1 0 5.602516 6.381432 4.924250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213057 0.000000 3 F 5.958387 5.297150 0.000000 4 O 2.854497 4.928350 4.231895 0.000000 5 H 3.745395 5.093361 4.337983 0.977960 0.000000 6 N 7.611824 7.000318 4.039491 4.815997 4.106533 7 N 5.596978 5.982761 4.021143 2.743703 1.926107 8 N 5.649326 6.183138 2.983139 2.948950 2.508855 9 N 2.566268 5.588236 5.295661 4.211119 5.163577 10 N 9.354950 11.597918 12.197870 11.763791 12.728010 11 C 6.849220 6.489638 4.480099 4.013792 3.155272 12 C 6.915838 6.786978 3.016882 4.248661 3.757881 13 C 4.688195 6.141511 2.787937 2.416706 2.489203 14 C 3.360250 4.915384 2.988473 1.375851 1.905802 15 C 3.718588 3.691797 2.418230 2.488992 2.934361 16 C 3.604807 2.338439 3.608221 2.806028 3.149405 17 C 4.707907 1.342792 3.996192 4.132292 4.369072 18 C 5.620889 2.404251 3.561935 5.048829 5.322249 19 C 5.823684 3.587666 2.340770 4.871095 5.121913 20 C 5.120907 4.061213 1.350483 3.804452 4.060454 21 C 2.868652 4.867780 3.241460 2.399625 3.204976 22 C 1.742446 5.007845 4.655973 2.913078 3.869326 23 C 1.714434 5.994443 7.045709 4.523151 5.440982 24 C 2.542732 6.111875 6.619976 4.952347 5.915955 25 C 3.989325 7.100861 7.655703 6.409036 7.374319 26 C 4.705666 8.064304 9.002694 7.374486 8.331319 27 C 6.080910 9.115201 10.036138 8.708931 9.670814 28 C 6.766729 9.315035 9.904765 9.180268 10.145350 29 C 6.299617 8.505550 8.704449 8.434031 9.385371 30 C 4.983009 7.370063 7.497475 7.048899 7.999376 31 C 8.197663 10.559806 11.156626 10.608429 11.573044 32 H 7.361580 6.749567 5.444197 4.592653 3.649545 33 H 7.420130 7.277082 2.763050 4.940171 4.602360 34 H 3.020358 2.591756 4.487403 2.427917 2.779499 35 H 6.252649 2.667392 4.491046 6.024617 6.344376 36 H 3.734304 5.612575 3.021923 3.326654 4.056544 37 H 2.446133 6.592922 8.083357 5.293961 6.157517 38 H 4.432942 8.168799 9.356854 7.229676 8.159554 39 H 6.777875 9.927512 11.056973 9.500633 10.452827 40 H 7.123311 8.913502 8.831026 9.050153 9.980679 41 H 4.919708 6.873980 6.560272 6.602130 7.520916 42 H 5.273506 6.506830 2.257981 3.352411 3.524454 43 H 4.701524 6.969028 3.831068 2.598251 2.702388 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179793 6.620290 6.150429 0.000000 10 N 15.675321 14.237303 13.681905 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408453 12 C 1.322811 2.200085 1.340435 7.192822 14.600909 13 C 3.609779 2.432694 1.452947 4.913508 12.373330 14 C 4.480030 2.870683 2.438155 3.779273 11.382432 15 C 4.920206 3.733280 3.284910 3.583770 10.937158 16 C 5.540585 4.214372 4.201190 3.987083 11.053269 17 C 6.129956 5.168352 5.137747 4.764547 11.237270 18 C 6.401290 5.841188 5.510313 5.019159 11.067930 19 C 5.660069 5.353055 4.748575 4.984174 11.299057 20 C 4.759449 4.262503 3.534950 4.476940 11.384989 21 C 5.776296 4.330842 3.759663 2.408744 9.954528 22 C 7.082726 5.393569 5.046729 1.301571 8.877423 23 C 9.192676 7.256216 7.183624 2.307076 7.767970 24 C 9.298498 7.566934 7.257405 1.377009 6.865711 25 C 10.624840 8.980264 8.586814 2.459437 5.389942 26 C 11.804056 10.040032 9.744987 3.737116 4.831753 27 C 13.037227 11.342110 10.982278 4.876706 3.509237 28 C 13.209744 11.690754 11.193888 5.074623 2.595205 29 C 12.175857 10.803577 10.209454 4.229435 3.510141 30 C 10.849856 9.430174 8.869385 2.845910 4.832852 31 C 14.567791 13.096800 12.564555 6.476513 1.159869 32 H 2.150799 2.100267 3.131316 8.560898 16.157606 33 H 2.150605 3.228113 2.128866 7.340350 14.523658 34 H 5.852012 4.199257 4.459650 4.091572 11.162769 35 H 7.436391 6.922635 6.593581 5.452674 10.782467 36 H 6.025198 4.877271 4.034290 2.572555 9.729393 37 H 10.053632 8.034613 8.076668 3.349953 7.730830 38 H 11.848679 9.954041 9.787913 4.091138 5.633081 39 H 13.947632 12.179435 11.880913 5.839059 3.491420 40 H 12.490690 11.277783 10.588512 4.862317 3.493120 41 H 10.072690 8.805422 8.150406 2.479538 5.649043 42 H 3.933691 3.307774 2.068832 4.963552 12.162967 43 H 4.155325 2.793127 2.085135 5.137903 12.490919 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056006 3.614081 1.517783 0.000000 15 C 4.654853 4.120621 2.693073 1.573478 0.000000 16 C 5.038192 5.037464 3.893089 2.590238 1.478392 17 C 5.759795 5.733850 4.989419 3.827471 2.450419 18 C 6.331688 5.873817 5.309213 4.374399 2.812932 19 C 5.818021 4.965169 4.518236 3.898671 2.437181 20 C 4.878550 3.906472 3.186190 2.687682 1.468869 21 C 5.475391 4.790908 2.598835 1.468530 1.585098 22 C 6.609712 6.175653 3.886448 2.620482 2.680349 23 C 8.506553 8.407130 6.088697 4.793842 4.887823 24 C 8.795544 8.379669 6.047586 4.835642 4.717445 25 C 10.194083 9.650833 7.331280 6.190363 5.944760 26 C 11.282932 10.868210 8.495772 7.333906 7.184827 27 C 12.573551 12.061112 9.705418 8.585062 8.351764 28 C 12.879491 12.170504 9.899589 8.852741 8.472454 29 C 11.946563 11.104272 8.927296 7.939531 7.458246 30 C 10.582904 9.801029 7.599501 6.570239 6.128367 31 C 14.275230 13.507083 11.260962 10.247773 9.827285 32 H 1.080222 3.136797 4.463228 4.872366 5.422562 33 H 3.150749 1.079561 2.876238 4.063179 4.429513 34 H 5.114297 5.456712 4.160451 2.759037 2.218837 35 H 7.388904 6.923180 6.350475 5.378566 3.808660 36 H 5.948081 4.887852 2.756671 2.177050 2.211845 37 H 9.280631 9.331248 7.031292 5.734903 5.865357 38 H 11.217270 10.980702 8.581504 7.387981 7.381966 39 H 13.426789 12.996854 10.610770 9.476782 9.301052 40 H 12.369681 11.384697 9.321351 8.419800 7.838537 41 H 9.905300 8.995764 6.904443 5.948992 5.399683 42 H 4.146002 2.666483 1.086265 2.176918 2.909633 43 H 3.904388 3.175234 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639433 3.736324 4.063109 3.647044 2.644790 22 C 3.099925 4.140114 4.651115 4.587261 3.859701 23 C 4.749009 5.598099 6.322291 6.625519 6.125571 24 C 4.816325 5.540959 5.958118 6.140074 5.726263 25 C 6.051650 6.590497 6.814204 7.020199 6.768543 26 C 7.167248 7.706636 8.040053 8.342146 8.096230 27 C 8.355325 8.782870 8.981226 9.285583 9.141796 28 C 8.586414 8.895665 8.866534 9.092057 9.055691 29 C 7.689870 7.958207 7.780282 7.903441 7.898050 30 C 6.381995 6.755386 6.677945 6.777865 6.667301 31 C 9.942673 10.175526 10.060854 10.290279 10.328265 32 H 5.565089 6.211118 6.910008 6.552806 5.720074 33 H 5.519520 6.128488 6.022466 4.935697 3.927290 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478510 4.389706 4.380088 3.703763 2.710572 37 H 5.578368 6.372515 7.184027 7.592902 7.136259 38 H 7.267371 7.897204 8.411183 8.766373 8.440123 39 H 9.239952 9.677500 9.946941 10.301759 10.149771 40 H 8.149456 8.314358 7.949772 7.997517 8.087858 41 H 5.790801 6.124695 5.892601 5.867735 5.777394 42 H 4.306614 5.248781 5.273359 4.272656 2.967531 43 H 4.679048 5.877251 6.294617 5.553842 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539756 1.475920 0.000000 26 C 6.093679 4.721358 3.029046 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450845 6.309428 5.209882 4.270527 2.794738 29 C 6.491337 5.521349 4.950594 3.765263 2.421938 30 C 5.131748 4.136492 3.768433 2.486132 1.399973 31 C 8.829007 7.727454 6.621136 5.705848 4.230073 32 H 6.300763 7.323045 9.049688 9.458541 10.885544 33 H 5.007831 6.460115 8.795749 8.607184 9.783356 34 H 2.958766 3.073023 4.309332 4.679906 6.007668 35 H 4.901601 5.297815 6.721010 6.270049 6.935863 36 H 1.085128 2.129157 4.479519 3.911482 4.949065 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288571 4.840787 2.737958 2.738086 2.162528 39 H 8.220289 6.865579 5.071768 4.653483 3.404588 40 H 6.952181 6.157074 5.889964 4.632744 3.404698 41 H 4.482513 3.743048 4.034686 2.678467 2.147337 42 H 2.758340 4.153782 6.486901 6.217223 7.368759 43 H 3.079318 4.114852 6.092302 6.150192 7.438005 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916814 13.233453 13.607439 12.724197 11.350951 33 H 11.054325 12.178776 12.173429 11.038288 9.790389 34 H 6.978888 8.239934 8.644923 7.892748 6.566215 35 H 8.115204 8.935428 8.728509 7.651991 6.682285 36 H 6.252247 7.321425 7.322283 6.251623 4.964232 37 H 2.923187 4.253367 5.283249 5.303823 4.304282 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610642 9.731580 9.776946 8.708689 7.441639 43 H 8.506158 9.732175 10.013860 9.130697 7.814707 31 32 33 34 35 31 C 0.000000 32 H 15.015941 0.000000 33 H 13.462116 4.166288 0.000000 34 H 10.032595 5.508599 6.080833 0.000000 35 H 9.832884 7.932015 7.018371 4.190829 0.000000 36 H 8.640104 6.871130 4.871148 3.968228 5.152907 37 H 6.623092 9.745344 9.773911 5.012572 7.523096 38 H 4.583197 11.782325 11.260466 6.919314 8.556562 39 H 2.675307 14.049691 13.150997 9.044129 9.888466 40 H 2.676166 13.188655 11.224772 8.475721 7.744284 41 H 4.596527 10.717815 8.918638 6.129761 5.927874 42 H 11.084939 5.195144 2.573225 4.783074 6.261052 43 H 11.377320 4.811190 3.529852 4.756752 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590233 2.280111 0.000000 39 H 8.311045 4.707123 2.454275 0.000000 40 H 6.582388 6.321486 4.956177 4.302434 0.000000 41 H 4.185673 4.775807 4.295743 4.955199 2.475998 42 H 2.492354 7.493155 8.823831 10.686764 8.987130 43 H 3.221967 6.970015 8.510234 10.583714 9.587325 41 42 43 41 H 0.000000 42 H 6.647903 0.000000 43 H 7.215552 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252952 0.0642916 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3154310280 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2813000269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000010 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2478. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1872 1804. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2478. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1277 226. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001717 -0.000000320 0.000000121 2 9 -0.000000101 -0.000002481 -0.000000155 3 9 -0.000001608 0.000001068 0.000000068 4 8 0.000001502 0.000000477 0.000000128 5 1 0.000001690 0.000000692 0.000000196 6 7 0.000000286 0.000001917 0.000000094 7 7 0.000001453 0.000001386 0.000000228 8 7 0.000000492 0.000001713 0.000000157 9 7 -0.000000089 0.000000047 0.000000070 10 7 -0.000001726 -0.000001543 -0.000000345 11 6 0.000001210 0.000001482 0.000000176 12 6 -0.000000004 0.000002151 0.000000210 13 6 0.000000518 0.000001888 0.000000118 14 6 0.000000655 0.000000970 0.000000104 15 6 -0.000000197 0.000000228 -0.000000104 16 6 0.000000144 -0.000000915 -0.000000069 17 6 -0.000000627 -0.000001606 -0.000000149 18 6 -0.000001540 -0.000001501 -0.000000185 19 6 -0.000001546 -0.000000477 -0.000000101 20 6 -0.000001081 0.000000316 -0.000000207 21 6 0.000000016 0.000000661 0.000000097 22 6 0.000000499 0.000000056 -0.000000006 23 6 0.000001445 -0.000000659 0.000000079 24 6 0.000000486 -0.000000505 0.000000027 25 6 0.000000046 -0.000000681 -0.000000049 26 6 0.000000660 -0.000001021 -0.000000078 27 6 0.000000147 -0.000001499 -0.000000112 28 6 -0.000000853 -0.000001199 -0.000000298 29 6 -0.000001389 -0.000000633 -0.000000399 30 6 -0.000001012 -0.000000621 -0.000000154 31 6 -0.000001481 -0.000001131 0.000000292 32 1 0.000001705 0.000001127 0.000000202 33 1 -0.000000671 0.000002563 0.000000122 34 1 0.000000883 -0.000001098 0.000000005 35 1 -0.000002038 -0.000001967 -0.000000283 36 1 -0.000000514 0.000001142 0.000000040 37 1 0.000001992 -0.000001071 0.000000053 38 1 0.000001423 -0.000001115 0.000000058 39 1 0.000000589 -0.000001509 -0.000000004 40 1 -0.000002285 -0.000000623 -0.000000200 41 1 -0.000001452 -0.000000295 -0.000000110 42 1 -0.000000287 0.000002186 0.000000134 43 1 0.000000942 0.000002399 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002563 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000101 Search for a local minimum. Step number 109 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 109 DE= -5.09D-11 DEPred=-4.31D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00174 0.00258 0.00444 0.00928 0.01091 Eigenvalues --- 0.01227 0.01487 0.01505 0.01582 0.01807 Eigenvalues --- 0.01884 0.01926 0.01957 0.02052 0.02098 Eigenvalues --- 0.02098 0.02151 0.02155 0.02167 0.02200 Eigenvalues --- 0.02205 0.02213 0.02229 0.02262 0.02360 Eigenvalues --- 0.02465 0.02536 0.02552 0.02595 0.02731 Eigenvalues --- 0.02808 0.03339 0.04772 0.05316 0.05425 Eigenvalues --- 0.05744 0.05899 0.06543 0.06973 0.07303 Eigenvalues --- 0.07671 0.08230 0.09063 0.10071 0.12172 Eigenvalues --- 0.13076 0.14605 0.15747 0.15874 0.15949 Eigenvalues --- 0.16000 0.16003 0.16012 0.16046 0.16126 Eigenvalues --- 0.16718 0.17792 0.18837 0.20255 0.20814 Eigenvalues --- 0.22004 0.22271 0.22835 0.22966 0.23844 Eigenvalues --- 0.23933 0.24413 0.24531 0.24794 0.24967 Eigenvalues --- 0.25024 0.25384 0.25664 0.26010 0.27945 Eigenvalues --- 0.29088 0.29664 0.30398 0.30728 0.32233 Eigenvalues --- 0.33225 0.33546 0.34333 0.34733 0.34978 Eigenvalues --- 0.35096 0.35162 0.35251 0.35346 0.35419 Eigenvalues --- 0.35423 0.35455 0.35626 0.35748 0.35798 Eigenvalues --- 0.35997 0.36202 0.36928 0.40518 0.41301 Eigenvalues --- 0.42321 0.42545 0.44049 0.45831 0.46619 Eigenvalues --- 0.46751 0.47852 0.48306 0.48912 0.50570 Eigenvalues --- 0.50711 0.51209 0.52164 0.52677 0.53304 Eigenvalues --- 0.55452 0.56457 0.56977 0.58218 0.61462 Eigenvalues --- 0.64824 0.68563 1.28514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.37974803D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43294 0.56706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 0.00000 3.29275 R2 3.23981 -0.00000 -0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 -0.00000 0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 -0.00000 0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 -0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 -0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 -0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 -0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 -0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 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=-4.559447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708128 5.250728 7.303211 2 9 0 -1.091586 8.017533 3.885243 3 9 0 3.926359 9.708374 4.030401 4 8 0 3.114424 5.636635 4.849325 5 1 0 3.289029 5.419100 3.911989 6 7 0 5.231308 7.470076 0.931273 7 7 0 4.367620 6.040611 2.442208 8 7 0 4.965552 7.083304 3.066973 9 7 0 2.060530 7.508347 8.471415 10 7 0 -0.517495 9.401943 15.385853 11 6 0 4.550966 6.321897 1.164587 12 6 0 5.469475 7.922535 2.151267 13 6 0 4.957407 7.164333 4.517636 14 6 0 3.556741 6.923820 5.050510 15 6 0 2.444238 8.031716 4.946900 16 6 0 1.085434 7.559569 4.605764 17 6 0 0.142506 8.435646 4.209727 18 6 0 0.383114 9.855056 4.363987 19 6 0 1.672082 10.260702 4.334328 20 6 0 2.684717 9.396691 4.460495 21 6 0 3.107319 7.546313 6.302350 22 6 0 2.326284 6.878715 7.363703 23 6 0 1.051736 5.472437 8.871419 24 6 0 1.337758 6.723944 9.342315 25 6 0 0.940413 7.282699 10.649316 26 6 0 0.404842 6.470861 11.657061 27 6 0 0.026023 7.010871 12.875453 28 6 0 0.185196 8.382425 13.105086 29 6 0 0.725740 9.203171 12.109277 30 6 0 1.098963 8.652063 10.893503 31 6 0 -0.203396 8.946376 14.366492 32 1 0 4.181025 5.675198 0.382408 33 1 0 5.988380 8.832208 2.413346 34 1 0 0.853046 6.506357 4.692682 35 1 0 -0.451517 10.488819 4.658573 36 1 0 3.749374 8.320800 6.709090 37 1 0 0.490897 4.681427 9.347180 38 1 0 0.289987 5.404098 11.500391 39 1 0 -0.386405 6.375162 13.650507 40 1 0 0.849626 10.264960 12.289392 41 1 0 1.518024 9.281390 10.117664 42 1 0 5.348619 8.135673 4.806468 43 1 0 5.602516 6.381415 4.924234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213071 0.000000 3 F 5.958392 5.297149 0.000000 4 O 2.854496 4.928351 4.231895 0.000000 5 H 3.745394 5.093364 4.337981 0.977960 0.000000 6 N 7.611826 7.000331 4.039489 4.815998 4.106534 7 N 5.596977 5.982766 4.021138 2.743703 1.926107 8 N 5.649323 6.183144 2.983137 2.948950 2.508855 9 N 2.566268 5.588209 5.295662 4.211120 5.163577 10 N 9.354950 11.597853 12.197869 11.763792 12.728009 11 C 6.849221 6.489648 4.480095 4.013793 3.155273 12 C 6.915838 6.786989 3.016881 4.248662 3.757882 13 C 4.688190 6.141513 2.787938 2.416706 2.489203 14 C 3.360248 4.915384 2.988474 1.375851 1.905802 15 C 3.718595 3.691797 2.418230 2.488992 2.934361 16 C 3.604819 2.338439 3.608221 2.806028 3.149406 17 C 4.707921 1.342792 3.996191 4.132293 4.369074 18 C 5.620901 2.404251 3.561935 5.048829 5.322250 19 C 5.823693 3.587666 2.340769 4.871095 5.121913 20 C 5.120914 4.061213 1.350483 3.804452 4.060453 21 C 2.868652 4.867777 3.241464 2.399625 3.204977 22 C 1.742446 5.007837 4.655976 2.913078 3.869326 23 C 1.714434 5.994439 7.045713 4.523150 5.440981 24 C 2.542732 6.111851 6.619978 4.952348 5.915955 25 C 3.989325 7.100823 7.655704 6.409036 7.374318 26 C 4.705666 8.064282 9.002695 7.374486 8.331319 27 C 6.080910 9.115169 10.036139 8.708931 9.670813 28 C 6.766728 9.314979 9.904764 9.180269 10.145349 29 C 6.299616 8.505477 8.704448 8.434031 9.385370 30 C 4.983008 7.369997 7.497475 7.048900 7.999374 31 C 8.197663 10.559745 11.156625 10.608430 11.573043 32 H 7.361583 6.749578 5.444191 4.592654 3.649546 33 H 7.420129 7.277093 2.763053 4.940172 4.602361 34 H 3.020370 2.591756 4.487402 2.427918 2.779501 35 H 6.252661 2.667393 4.491046 6.024617 6.344377 36 H 3.734301 5.612573 3.021929 3.326654 4.056544 37 H 2.446133 6.592921 8.083361 5.293960 6.157516 38 H 4.432942 8.168799 9.356856 7.229675 8.159554 39 H 6.777875 9.927490 11.056974 9.500633 10.452828 40 H 7.123310 8.913414 8.831024 9.050154 9.980677 41 H 4.919707 6.873898 6.560271 6.602130 7.520913 42 H 5.273500 6.506831 2.257984 3.352411 3.524454 43 H 4.701514 6.969030 3.831069 2.598251 2.702389 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179795 6.620290 6.150431 0.000000 10 N 15.675322 14.237304 13.681911 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408452 12 C 1.322811 2.200085 1.340435 7.192825 14.600915 13 C 3.609778 2.432694 1.452947 4.913513 12.373342 14 C 4.480031 2.870682 2.438155 3.779274 11.382434 15 C 4.920210 3.733280 3.284910 3.583762 10.937144 16 C 5.540592 4.214374 4.201192 3.987066 11.053237 17 C 6.129967 5.168356 5.137751 4.764524 11.237221 18 C 6.401300 5.841191 5.510317 5.019137 11.067879 19 C 5.660076 5.353056 4.748577 4.984159 11.299023 20 C 4.759452 4.262501 3.534950 4.476933 11.384973 21 C 5.776297 4.330842 3.759663 2.408745 9.954530 22 C 7.082728 5.393568 5.046730 1.301571 8.877423 23 C 9.192677 7.256215 7.183623 2.307076 7.767969 24 C 9.298499 7.566933 7.257406 1.377009 6.865711 25 C 10.624841 8.980264 8.586817 2.459437 5.389942 26 C 11.804056 10.040032 9.744987 3.737114 4.831753 27 C 13.037228 11.342110 10.982280 4.876705 3.509237 28 C 13.209745 11.690754 11.193893 5.074624 2.595205 29 C 12.175859 10.803577 10.209461 4.229436 3.510142 30 C 10.849858 9.430174 8.869391 2.845912 4.832852 31 C 14.567793 13.096801 12.564560 6.476513 1.159869 32 H 2.150799 2.100267 3.131316 8.560897 16.157601 33 H 2.150605 3.228112 2.128866 7.340354 14.523668 34 H 5.852020 4.199259 4.459653 4.091555 11.162737 35 H 7.436403 6.922637 6.593585 5.452647 10.782401 36 H 6.025199 4.877270 4.034290 2.572560 9.729402 37 H 10.053634 8.034612 8.076667 3.349953 7.730828 38 H 11.848679 9.954040 9.787910 4.091135 5.633082 39 H 13.947633 12.179435 11.880913 5.839058 3.491420 40 H 12.490691 11.277784 10.588521 4.862319 3.493120 41 H 10.072691 8.805422 8.150415 2.479542 5.649043 42 H 3.933690 3.307774 2.068831 4.963557 12.162981 43 H 4.155324 2.793128 2.085135 5.137911 12.490940 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056007 3.614083 1.517783 0.000000 15 C 4.654855 4.120625 2.693072 1.573478 0.000000 16 C 5.038198 5.037471 3.893090 2.590238 1.478392 17 C 5.759803 5.733859 4.989421 3.827471 2.450420 18 C 6.331694 5.873826 5.309214 4.374399 2.812932 19 C 5.818024 4.965176 4.518236 3.898671 2.437180 20 C 4.878550 3.906475 3.186190 2.687682 1.468869 21 C 5.475392 4.790910 2.598834 1.468530 1.585098 22 C 6.609712 6.175654 3.886449 2.620482 2.680347 23 C 8.506554 8.407131 6.088695 4.793841 4.887823 24 C 8.795544 8.379671 6.047589 4.835642 4.717440 25 C 10.194082 9.650836 7.331286 6.190363 5.944751 26 C 11.282932 10.868210 8.495772 7.333905 7.184822 27 C 12.573551 12.061114 9.705421 8.585062 8.351756 28 C 12.879490 12.170508 9.899599 8.852743 8.472442 29 C 11.946561 11.104279 8.927310 7.939534 7.458229 30 C 10.582902 9.801035 7.599514 6.570242 6.128351 31 C 14.275228 13.507088 11.260974 10.247775 9.827272 32 H 1.080222 3.136797 4.463228 4.872367 5.422564 33 H 3.150749 1.079561 2.876238 4.063181 4.429517 34 H 5.114303 5.456718 4.160451 2.759037 2.218837 35 H 7.388911 6.923189 6.350475 5.378566 3.808659 36 H 5.948082 4.887854 2.756670 2.177050 2.211846 37 H 9.280632 9.331248 7.031289 5.734902 5.865359 38 H 11.217270 10.980699 8.581498 7.387978 7.381966 39 H 13.426789 12.996855 10.610771 9.476781 9.301047 40 H 12.369678 11.384706 9.321370 8.419804 7.838516 41 H 9.905297 8.995773 6.904462 5.948996 5.399662 42 H 4.146002 2.666482 1.086265 2.176918 2.909632 43 H 3.904388 3.175232 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337109 0.000000 21 C 2.639431 3.736322 4.063107 3.647043 2.644791 22 C 3.099920 4.140108 4.651109 4.587258 3.859701 23 C 4.749008 5.598096 6.322290 6.625519 6.125573 24 C 4.816312 5.540940 5.958100 6.140063 5.726259 25 C 6.051629 6.590467 6.814174 7.020180 6.768534 26 C 7.167237 7.706620 8.040036 8.342135 8.096226 27 C 8.355309 8.782845 8.981200 9.285566 9.141789 28 C 8.586385 8.895621 8.866490 9.092028 9.055677 29 C 7.689832 7.958150 7.780222 7.903402 7.898031 30 C 6.381959 6.755333 6.677890 6.777829 6.667284 31 C 9.942642 10.175479 10.060805 10.290247 10.328250 32 H 5.565094 6.211125 6.910015 6.552809 5.720074 33 H 5.519527 6.128498 6.022476 4.935705 3.927295 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308400 2.183998 1.088598 2.160289 3.326852 36 H 3.478509 4.389704 4.380086 3.703762 2.710574 37 H 5.578369 6.372516 7.184028 7.592904 7.136263 38 H 7.267371 7.897204 8.411181 8.766371 8.440123 39 H 9.239942 9.677483 9.946923 10.301747 10.149766 40 H 8.149410 8.314289 7.949698 7.997468 8.087834 41 H 5.790755 6.124627 5.892530 5.867688 5.777371 42 H 4.306614 5.248781 5.273358 4.272656 2.967531 43 H 4.679048 5.877252 6.294618 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612344 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093678 4.721357 3.029046 2.508472 1.400524 27 C 7.279201 5.973948 4.410346 3.779688 2.421918 28 C 7.450846 6.309428 5.209881 4.270527 2.794738 29 C 6.491340 5.521350 4.950593 3.765263 2.421938 30 C 5.131751 4.136493 3.768432 2.486132 1.399973 31 C 8.829009 7.727454 6.621135 5.705848 4.230073 32 H 6.300764 7.323046 9.049689 9.458540 10.885542 33 H 5.007833 6.460117 8.795750 8.607187 9.783360 34 H 2.958764 3.073018 4.309329 4.679891 6.007648 35 H 4.901598 5.297807 6.721007 6.270026 6.935826 36 H 1.085128 2.129157 4.479519 3.911485 4.949070 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288567 4.840784 2.737960 2.738085 2.162528 39 H 8.220287 6.865577 5.071769 4.653483 3.404588 40 H 6.952186 6.157075 5.889962 4.632744 3.404698 41 H 4.482518 3.743050 4.034683 2.678467 2.147336 42 H 2.758339 4.153782 6.486899 6.217226 7.368766 43 H 3.079318 4.114852 6.092299 6.150197 7.438015 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916813 13.233452 13.607434 12.724191 11.350945 33 H 11.054326 12.178778 12.173436 11.038299 9.790399 34 H 6.978877 8.239918 8.644895 7.892711 6.566180 35 H 8.115182 8.935395 8.728453 7.651915 6.682216 36 H 6.252247 7.321427 7.322290 6.251636 4.964245 37 H 2.923188 4.253367 5.283247 5.303819 4.304279 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610642 9.731584 9.776957 8.708707 7.441656 43 H 8.506161 9.732182 10.013877 9.130722 7.814730 31 32 33 34 35 31 C 0.000000 32 H 15.015937 0.000000 33 H 13.462125 4.166288 0.000000 34 H 10.032565 5.508605 6.080839 0.000000 35 H 9.832822 7.932023 7.018381 4.190829 0.000000 36 H 8.640112 6.871131 4.871149 3.968226 5.152903 37 H 6.623090 9.745345 9.773911 5.012572 7.523096 38 H 4.583197 11.782327 11.260462 6.919315 8.556559 39 H 2.675307 14.049691 13.150998 9.044119 9.888443 40 H 2.676166 13.188646 11.224787 8.475677 7.744190 41 H 4.596527 10.717807 8.918652 6.129717 5.927786 42 H 11.084952 5.195144 2.573225 4.783074 6.261050 43 H 11.377340 4.811191 3.529849 4.756752 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590226 2.280118 0.000000 39 H 8.311044 4.707125 2.454276 0.000000 40 H 6.582405 6.321482 4.956178 4.302434 0.000000 41 H 4.185693 4.775803 4.295743 4.955199 2.475998 42 H 2.492354 7.493153 8.823824 10.686764 8.987154 43 H 3.221965 6.970011 8.510227 10.583716 9.587357 41 42 43 41 H 0.000000 42 H 6.647926 0.000000 43 H 7.215583 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252959 0.0642918 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3159073879 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2817763732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2860 1719. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3401 2646. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001659 -0.000000266 0.000000059 2 9 -0.000000218 -0.000002520 -0.000000223 3 9 -0.000001290 0.000001144 -0.000000023 4 8 0.000001505 0.000000519 0.000000175 5 1 0.000001698 0.000000678 0.000000154 6 7 0.000000408 0.000001884 0.000000230 7 7 0.000001282 0.000001279 0.000000214 8 7 0.000000582 0.000001831 0.000000157 9 7 0.000000058 -0.000000005 0.000000007 10 7 -0.000001717 -0.000001498 -0.000000195 11 6 0.000001235 0.000001515 0.000000129 12 6 -0.000000018 0.000002209 0.000000023 13 6 0.000000424 0.000001849 0.000000199 14 6 0.000000738 0.000001123 0.000000178 15 6 -0.000000396 -0.000000094 -0.000000070 16 6 0.000000192 -0.000000894 -0.000000035 17 6 -0.000000365 -0.000001516 -0.000000082 18 6 -0.000001584 -0.000001478 -0.000000177 19 6 -0.000001873 -0.000000325 -0.000000185 20 6 -0.000001167 0.000000090 0.000000020 21 6 -0.000000050 0.000000626 0.000000005 22 6 0.000000525 0.000000139 0.000000047 23 6 0.000001338 -0.000000773 0.000000051 24 6 0.000000578 -0.000000420 -0.000000024 25 6 0.000000007 -0.000000723 -0.000000034 26 6 0.000000516 -0.000001064 0.000000016 27 6 0.000000081 -0.000001271 -0.000000094 28 6 -0.000000866 -0.000001077 -0.000000123 29 6 -0.000001381 -0.000000779 -0.000000140 30 6 -0.000000948 -0.000000480 -0.000000077 31 6 -0.000001347 -0.000001376 -0.000000276 32 1 0.000001718 0.000001126 0.000000235 33 1 -0.000000678 0.000002505 0.000000129 34 1 0.000000905 -0.000000997 -0.000000009 35 1 -0.000001961 -0.000002021 -0.000000325 36 1 -0.000000552 0.000001138 0.000000009 37 1 0.000001974 -0.000001080 0.000000065 38 1 0.000001321 -0.000001096 0.000000005 39 1 0.000000519 -0.000001492 -0.000000085 40 1 -0.000002162 -0.000000694 -0.000000193 41 1 -0.000001358 -0.000000316 -0.000000096 42 1 -0.000000278 0.000002199 0.000000132 43 1 0.000000945 0.000002400 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002520 RMS 0.000001004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000054 Search for a local minimum. Step number 110 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 110 DE= 5.82D-11 DEPred=-4.56D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00152 0.00182 0.00281 0.00956 0.01112 Eigenvalues --- 0.01242 0.01500 0.01542 0.01582 0.01807 Eigenvalues --- 0.01884 0.01926 0.01987 0.02067 0.02098 Eigenvalues --- 0.02101 0.02152 0.02160 0.02177 0.02199 Eigenvalues --- 0.02207 0.02213 0.02227 0.02266 0.02378 Eigenvalues --- 0.02463 0.02537 0.02553 0.02608 0.02730 Eigenvalues --- 0.02852 0.03337 0.05036 0.05304 0.05483 Eigenvalues --- 0.05795 0.05994 0.06568 0.07222 0.07332 Eigenvalues --- 0.07709 0.08231 0.09147 0.10112 0.12155 Eigenvalues --- 0.13120 0.15157 0.15738 0.15885 0.15968 Eigenvalues --- 0.16002 0.16007 0.16013 0.16050 0.16129 Eigenvalues --- 0.16777 0.17870 0.18914 0.20290 0.20820 Eigenvalues --- 0.21998 0.22500 0.22825 0.22963 0.23821 Eigenvalues --- 0.23950 0.24436 0.24598 0.24871 0.24964 Eigenvalues --- 0.25025 0.25358 0.25827 0.26015 0.27923 Eigenvalues --- 0.28990 0.30190 0.30541 0.30901 0.32286 Eigenvalues --- 0.33174 0.33436 0.34440 0.34772 0.34987 Eigenvalues --- 0.35114 0.35181 0.35252 0.35344 0.35415 Eigenvalues --- 0.35421 0.35452 0.35623 0.35742 0.35800 Eigenvalues --- 0.35998 0.36189 0.36906 0.40735 0.41437 Eigenvalues --- 0.42365 0.42541 0.43880 0.45833 0.46657 Eigenvalues --- 0.46923 0.47956 0.48449 0.49126 0.50662 Eigenvalues --- 0.50957 0.51534 0.52227 0.52664 0.53268 Eigenvalues --- 0.55408 0.56485 0.56975 0.58307 0.61457 Eigenvalues --- 0.64828 0.68577 1.28610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-8.00956311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63242 0.36758 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 -0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 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0.00000 0.00000 2.52677 R32 2.79154 -0.00000 -0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 -0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 -0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 -0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 -0.00000 0.00000 0.00000 2.64509 R42 2.04836 -0.00000 -0.00000 0.00000 -0.00000 2.04836 R43 2.64390 -0.00000 -0.00000 0.00000 0.00000 2.64390 R44 2.71239 -0.00000 -0.00000 0.00000 0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 -0.00000 0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 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-0.00000 -0.00000 0.00000 -0.00000 0.02159 D91 0.00883 0.00000 -0.00000 0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13434 D94 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D95 -0.00686 0.00000 0.00000 -0.00000 0.00000 -0.00686 D96 3.13581 -0.00000 0.00000 -0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 0.00000 0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 -0.00000 0.00000 3.12465 D100 -0.01070 0.00000 0.00000 -0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.320482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708113 5.250734 7.303206 2 9 0 -1.091581 8.017522 3.885216 3 9 0 3.926360 9.708378 4.030414 4 8 0 3.114426 5.636636 4.849329 5 1 0 3.289037 5.419099 3.911994 6 7 0 5.231304 7.470079 0.931278 7 7 0 4.367632 6.040606 2.442216 8 7 0 4.965554 7.083306 3.066979 9 7 0 2.060527 7.508348 8.471416 10 7 0 -0.517475 9.401937 15.385865 11 6 0 4.550973 6.321894 1.164593 12 6 0 5.469467 7.922542 2.151271 13 6 0 4.957407 7.164337 4.517641 14 6 0 3.556741 6.923822 5.050513 15 6 0 2.444234 8.031716 4.946897 16 6 0 1.085434 7.559565 4.605754 17 6 0 0.142506 8.435639 4.209707 18 6 0 0.383110 9.855049 4.363964 19 6 0 1.672078 10.260700 4.334314 20 6 0 2.684713 9.396691 4.460493 21 6 0 3.107312 7.546316 6.302350 22 6 0 2.326277 6.878718 7.363703 23 6 0 1.051723 5.472443 8.871416 24 6 0 1.337752 6.723947 9.342315 25 6 0 0.940412 7.282699 10.649318 26 6 0 0.404834 6.470862 11.657060 27 6 0 0.026021 7.010871 12.875455 28 6 0 0.185206 8.382422 13.105094 29 6 0 0.725757 9.203168 12.109287 30 6 0 1.098974 8.652062 10.893511 31 6 0 -0.203380 8.946371 14.366502 32 1 0 4.181038 5.675190 0.382416 33 1 0 5.988363 8.832220 2.413349 34 1 0 0.853047 6.506353 4.692674 35 1 0 -0.451525 10.488812 4.658538 36 1 0 3.749364 8.320806 6.709090 37 1 0 0.490881 4.681434 9.347175 38 1 0 0.289969 5.404100 11.500386 39 1 0 -0.386413 6.375162 13.650506 40 1 0 0.849653 10.264954 12.289406 41 1 0 1.518041 9.281387 10.117674 42 1 0 5.348617 8.135678 4.806473 43 1 0 5.602516 6.381420 4.924241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213066 0.000000 3 F 5.958387 5.297151 0.000000 4 O 2.854497 4.928349 4.231895 0.000000 5 H 3.745395 5.093362 4.337985 0.977960 0.000000 6 N 7.611822 7.000309 4.039493 4.815995 4.106531 7 N 5.596978 5.982763 4.021149 2.743704 1.926107 8 N 5.649324 6.183136 2.983142 2.948949 2.508854 9 N 2.566268 5.588227 5.295655 4.211119 5.163577 10 N 9.354950 11.597893 12.197862 11.763791 12.728010 11 C 6.849219 6.489635 4.480105 4.013791 3.155271 12 C 6.915835 6.786969 3.016880 4.248659 3.757879 13 C 4.688193 6.141510 2.787937 2.416706 2.489202 14 C 3.360249 4.915383 2.988473 1.375851 1.905802 15 C 3.718592 3.691797 2.418229 2.488992 2.934362 16 C 3.604813 2.338439 3.608222 2.806028 3.149407 17 C 4.707916 1.342792 3.996193 4.132292 4.369073 18 C 5.620898 2.404251 3.561935 5.048829 5.322250 19 C 5.823691 3.587667 2.340769 4.871096 5.121915 20 C 5.120910 4.061213 1.350483 3.804452 4.060455 21 C 2.868652 4.867780 3.241457 2.399624 3.204977 22 C 1.742446 5.007844 4.655969 2.913078 3.869326 23 C 1.714434 5.994445 7.045707 4.523150 5.440981 24 C 2.542732 6.111868 6.619971 4.952347 5.915955 25 C 3.989325 7.100848 7.655697 6.409036 7.374319 26 C 4.705666 8.064302 9.002688 7.374485 8.331319 27 C 6.080910 9.115194 10.036131 8.708930 9.670813 28 C 6.766728 9.315014 9.904757 9.180268 10.145350 29 C 6.299616 8.505517 8.704440 8.434031 9.385371 30 C 4.983008 7.370032 7.497467 7.048899 7.999375 31 C 8.197663 10.559783 11.156618 10.608429 11.573044 32 H 7.361580 6.749566 5.444204 4.592653 3.649544 33 H 7.420126 7.277069 2.763043 4.940169 4.602358 34 H 3.020363 2.591756 4.487404 2.427917 2.779501 35 H 6.252660 2.667391 4.491046 6.024618 6.344377 36 H 3.734302 5.612575 3.021918 3.326654 4.056544 37 H 2.446133 6.592925 8.083355 5.293961 6.157517 38 H 4.432942 8.168810 9.356849 7.229674 8.159554 39 H 6.777875 9.927512 11.056967 9.500633 10.452827 40 H 7.123310 8.913459 8.831017 9.050154 9.980678 41 H 4.919707 6.873938 6.560263 6.602130 7.520915 42 H 5.273504 6.506830 2.257979 3.352411 3.524453 43 H 4.701520 6.969027 3.831067 2.598251 2.702386 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179790 6.620291 6.150430 0.000000 10 N 15.675318 14.237305 13.681908 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810227 15.408452 12 C 1.322811 2.200085 1.340435 7.192820 14.600909 13 C 3.609779 2.432694 1.452947 4.913511 12.373337 14 C 4.480028 2.870684 2.438154 3.779273 11.382433 15 C 4.920202 3.733283 3.284909 3.583766 10.937151 16 C 5.540579 4.214375 4.201188 3.987076 11.053254 17 C 6.129948 5.168355 5.137745 4.764539 11.237250 18 C 6.401280 5.841190 5.510311 5.019153 11.067911 19 C 5.660063 5.353059 4.748575 4.984170 11.299043 20 C 4.759445 4.262507 3.534950 4.476935 11.384980 21 C 5.776293 4.330843 3.759663 2.408744 9.954529 22 C 7.082724 5.393570 5.046729 1.301571 8.877423 23 C 9.192673 7.256216 7.183623 2.307076 7.767970 24 C 9.298495 7.566935 7.257406 1.377009 6.865711 25 C 10.624837 8.980265 8.586815 2.459437 5.389942 26 C 11.804052 10.040032 9.744986 3.737115 4.831753 27 C 13.037224 11.342111 10.982278 4.876706 3.509237 28 C 13.209741 11.690755 11.193890 5.074623 2.595205 29 C 12.175854 10.803579 10.209458 4.229436 3.510142 30 C 10.849854 9.430176 8.869388 2.845911 4.832852 31 C 14.567789 13.096802 12.564558 6.476513 1.159869 32 H 2.150799 2.100267 3.131316 8.560897 16.157603 33 H 2.150605 3.228113 2.128866 7.340348 14.523658 34 H 5.852008 4.199261 4.459650 4.091563 11.162753 35 H 7.436381 6.922636 6.593579 5.452670 10.782447 36 H 6.025197 4.877272 4.034290 2.572557 9.729397 37 H 10.053630 8.034613 8.076667 3.349953 7.730829 38 H 11.848675 9.954040 9.787910 4.091136 5.633082 39 H 13.947629 12.179435 11.880912 5.839058 3.491421 40 H 12.490687 11.277786 10.588517 4.862319 3.493120 41 H 10.072687 8.805424 8.150412 2.479541 5.649043 42 H 3.933691 3.307775 2.068832 4.963556 12.162975 43 H 4.155326 2.793124 2.085135 5.137908 12.490932 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056006 3.614079 1.517783 0.000000 15 C 4.654853 4.120616 2.693073 1.573479 0.000000 16 C 5.038192 5.037458 3.893089 2.590238 1.478392 17 C 5.759793 5.733842 4.989419 3.827471 2.450419 18 C 6.331685 5.873808 5.309213 4.374399 2.812932 19 C 5.818020 4.965161 4.518236 3.898673 2.437182 20 C 4.878551 3.906466 3.186190 2.687682 1.468869 21 C 5.475391 4.790906 2.598835 1.468530 1.585099 22 C 6.609711 6.175650 3.886449 2.620481 2.680348 23 C 8.506552 8.407128 6.088697 4.793842 4.887823 24 C 8.795543 8.379667 6.047588 4.835642 4.717442 25 C 10.194081 9.650831 7.331283 6.190363 5.944755 26 C 11.282930 10.868206 8.495771 7.333905 7.184825 27 C 12.573550 12.061110 9.705419 8.585061 8.351761 28 C 12.879489 12.170503 9.899594 8.852742 8.472448 29 C 11.946561 11.104273 8.927305 7.939533 7.458236 30 C 10.582902 9.801029 7.599509 6.570241 6.128358 31 C 14.275228 13.507083 11.260969 10.247774 9.827279 32 H 1.080222 3.136797 4.463228 4.872367 5.422563 33 H 3.150749 1.079561 2.876239 4.063176 4.429505 34 H 5.114297 5.456707 4.160451 2.759037 2.218837 35 H 7.388900 6.923170 6.350475 5.378568 3.808661 36 H 5.948081 4.887851 2.756671 2.177050 2.211845 37 H 9.280630 9.331245 7.031291 5.734903 5.865358 38 H 11.217268 10.980697 8.581499 7.387978 7.381967 39 H 13.426788 12.996851 10.610769 9.476781 9.301051 40 H 12.369679 11.384699 9.321363 8.419802 7.838526 41 H 9.905298 8.995766 6.904456 5.948995 5.399671 42 H 4.146003 2.666483 1.086265 2.176918 2.909634 43 H 3.904387 3.175236 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777402 2.384527 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639432 3.736325 4.063111 3.647046 2.644790 22 C 3.099923 4.140114 4.651116 4.587262 3.859700 23 C 4.749009 5.598100 6.322294 6.625522 6.125571 24 C 4.816319 5.540953 5.958114 6.140071 5.726260 25 C 6.051640 6.590486 6.814195 7.020192 6.768537 26 C 7.167245 7.706635 8.040053 8.342145 8.096227 27 C 8.355320 8.782864 8.981222 9.285579 9.141792 28 C 8.586401 8.895648 8.866518 9.092045 9.055683 29 C 7.689850 7.958181 7.780256 7.903423 7.898038 30 C 6.381976 6.755361 6.677921 6.777849 6.667290 31 C 9.942659 10.175507 10.060836 10.290267 10.328256 32 H 5.565089 6.211117 6.910007 6.552808 5.720077 33 H 5.519510 6.128476 6.022452 4.935684 3.927280 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326851 36 H 3.478510 4.389706 4.380089 3.703764 2.710572 37 H 5.578369 6.372518 7.184031 7.592905 7.136260 38 H 7.267375 7.897212 8.411191 8.766377 8.440122 39 H 9.239950 9.677500 9.946942 10.301758 10.149768 40 H 8.149431 8.314324 7.949737 7.997493 8.087843 41 H 5.790776 6.124660 5.892566 5.867711 5.777379 42 H 4.306614 5.248781 5.273359 4.272657 2.967532 43 H 4.679047 5.877251 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093678 4.721357 3.029046 2.508472 1.400524 27 C 7.279201 5.973948 4.410346 3.779688 2.421918 28 C 7.450846 6.309428 5.209881 4.270527 2.794738 29 C 6.491339 5.521350 4.950593 3.765263 2.421938 30 C 5.131750 4.136492 3.768432 2.486132 1.399973 31 C 8.829008 7.727454 6.621135 5.705849 4.230073 32 H 6.300763 7.323045 9.049687 9.458539 10.885542 33 H 5.007827 6.460111 8.795746 8.607181 9.783353 34 H 2.958765 3.073020 4.309330 4.679898 6.007658 35 H 4.901604 5.297818 6.721016 6.270047 6.935856 36 H 1.085128 2.129157 4.479519 3.911484 4.949068 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288568 4.840785 2.737960 2.738085 2.162528 39 H 8.220287 6.865578 5.071769 4.653483 3.404588 40 H 6.952184 6.157075 5.889963 4.632744 3.404698 41 H 4.482517 3.743050 4.034684 2.678467 2.147337 42 H 2.758341 4.153783 6.486901 6.217225 7.368764 43 H 3.079319 4.114853 6.092302 6.150196 7.438012 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454437 3.720807 32 H 11.916812 13.233451 13.607436 12.724193 11.350948 33 H 11.054320 12.178772 12.173428 11.038289 9.790389 34 H 6.978884 8.239927 8.644908 7.892728 6.566195 35 H 8.115206 8.935426 8.728494 7.651962 6.682259 36 H 6.252246 7.321425 7.322287 6.251631 4.964240 37 H 2.923188 4.253367 5.283247 5.303820 4.304279 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610641 9.731582 9.776953 8.708700 7.441650 43 H 8.506159 9.732179 10.013871 9.130713 7.814722 31 32 33 34 35 31 C 0.000000 32 H 15.015938 0.000000 33 H 13.462116 4.166288 0.000000 34 H 10.032580 5.508601 6.080826 0.000000 35 H 9.832866 7.932013 7.018357 4.190829 0.000000 36 H 8.640108 6.871130 4.871145 3.968226 5.152910 37 H 6.623091 9.745343 9.773908 5.012571 7.523103 38 H 4.583197 11.782324 11.260459 6.919317 8.556575 39 H 2.675307 14.049690 13.150992 9.044126 9.888470 40 H 2.676166 13.188650 11.224775 8.475696 7.744245 41 H 4.596527 10.717811 8.918641 6.129735 5.927835 42 H 11.084947 5.195145 2.573225 4.783074 6.261053 43 H 11.377332 4.811189 3.529855 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590227 2.280116 0.000000 39 H 8.311043 4.707124 2.454276 0.000000 40 H 6.582398 6.321483 4.956178 4.302434 0.000000 41 H 4.185686 4.775804 4.295743 4.955199 2.475998 42 H 2.492355 7.493155 8.823826 10.686763 8.987146 43 H 3.221967 6.970015 8.510228 10.583714 9.587346 41 42 43 41 H 0.000000 42 H 6.647918 0.000000 43 H 7.215573 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252956 0.0642917 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3157362886 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2816052778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2156 377. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1804. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1804 1312. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001693 -0.000000300 0.000000122 2 9 -0.000000108 -0.000002480 -0.000000145 3 9 -0.000001490 0.000001078 -0.000000052 4 8 0.000001505 0.000000487 0.000000139 5 1 0.000001680 0.000000697 0.000000183 6 7 0.000000444 0.000001853 0.000000162 7 7 0.000001194 0.000001480 0.000000222 8 7 0.000000524 0.000001775 0.000000116 9 7 -0.000000024 0.000000055 0.000000047 10 7 -0.000001777 -0.000001465 -0.000000147 11 6 0.000001227 0.000001455 0.000000152 12 6 0.000000061 0.000002137 0.000000181 13 6 0.000000456 0.000001875 0.000000177 14 6 0.000000658 0.000001026 0.000000076 15 6 -0.000000140 0.000000016 0.000000093 16 6 0.000000096 -0.000000899 -0.000000123 17 6 -0.000000577 -0.000001647 -0.000000200 18 6 -0.000001461 -0.000001279 -0.000000213 19 6 -0.000001802 -0.000000680 -0.000000112 20 6 -0.000001095 0.000000468 -0.000000134 21 6 -0.000000020 0.000000698 0.000000033 22 6 0.000000504 0.000000090 -0.000000005 23 6 0.000001420 -0.000000702 0.000000084 24 6 0.000000485 -0.000000535 -0.000000018 25 6 0.000000050 -0.000000701 -0.000000062 26 6 0.000000561 -0.000001046 0.000000022 27 6 0.000000130 -0.000001134 -0.000000046 28 6 -0.000000923 -0.000001065 -0.000000028 29 6 -0.000001482 -0.000000837 -0.000000067 30 6 -0.000000972 -0.000000515 -0.000000083 31 6 -0.000001242 -0.000001474 -0.000000499 32 1 0.000001684 0.000001132 0.000000200 33 1 -0.000000637 0.000002510 0.000000121 34 1 0.000000886 -0.000001101 -0.000000017 35 1 -0.000001988 -0.000002015 -0.000000216 36 1 -0.000000516 0.000001146 0.000000046 37 1 0.000001994 -0.000001073 0.000000060 38 1 0.000001363 -0.000001126 0.000000012 39 1 0.000000555 -0.000001497 -0.000000092 40 1 -0.000002211 -0.000000691 -0.000000223 41 1 -0.000001385 -0.000000303 -0.000000122 42 1 -0.000000280 0.000002187 0.000000128 43 1 0.000000958 0.000002400 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002510 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000059 Search for a local minimum. Step number 111 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 111 DE= -2.73D-11 DEPred=-1.32D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00157 0.00240 0.00375 0.00931 0.01094 Eigenvalues --- 0.01229 0.01499 0.01518 0.01580 0.01808 Eigenvalues --- 0.01885 0.01927 0.01963 0.02058 0.02098 Eigenvalues --- 0.02102 0.02152 0.02157 0.02169 0.02199 Eigenvalues --- 0.02206 0.02213 0.02227 0.02259 0.02360 Eigenvalues --- 0.02467 0.02537 0.02566 0.02596 0.02742 Eigenvalues --- 0.02844 0.03339 0.04827 0.05291 0.05435 Eigenvalues --- 0.05738 0.05910 0.06546 0.07021 0.07328 Eigenvalues --- 0.07656 0.08238 0.09077 0.10063 0.12139 Eigenvalues --- 0.13133 0.14748 0.15743 0.15877 0.15951 Eigenvalues --- 0.16000 0.16004 0.16011 0.16047 0.16123 Eigenvalues --- 0.16720 0.17825 0.18876 0.20246 0.20825 Eigenvalues --- 0.22002 0.22266 0.22827 0.22974 0.23846 Eigenvalues --- 0.23941 0.24429 0.24548 0.24778 0.24967 Eigenvalues --- 0.25024 0.25369 0.25750 0.26016 0.27968 Eigenvalues --- 0.29087 0.29855 0.30455 0.30767 0.32306 Eigenvalues --- 0.33232 0.33637 0.34358 0.34743 0.34984 Eigenvalues --- 0.35092 0.35169 0.35252 0.35345 0.35421 Eigenvalues --- 0.35427 0.35456 0.35631 0.35749 0.35795 Eigenvalues --- 0.35998 0.36214 0.36973 0.40643 0.41372 Eigenvalues --- 0.42364 0.42546 0.44072 0.45830 0.46636 Eigenvalues --- 0.46719 0.47895 0.48364 0.48934 0.50609 Eigenvalues --- 0.50752 0.51182 0.52175 0.52647 0.53321 Eigenvalues --- 0.55408 0.56473 0.56975 0.58234 0.61452 Eigenvalues --- 0.64832 0.68850 1.28568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-6.87184308D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57365655D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53305 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00001 -0.00001 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73614 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55418 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 -0.00000 1.86591 A3 1.79411 -0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 0.00000 0.00000 2.12387 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00737 -0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 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2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D3 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12271 -0.00000 0.00000 0.00000 0.00000 3.12271 D5 -0.84997 -0.00000 0.00000 -0.00003 -0.00003 -0.85000 D6 1.68292 0.00000 0.00000 -0.00002 -0.00002 1.68289 D7 2.90551 -0.00000 0.00000 -0.00002 -0.00002 2.90548 D8 -0.00802 -0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00710 D11 -3.13171 -0.00000 0.00000 0.00000 0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D13 3.11875 0.00000 0.00000 0.00001 0.00001 3.11876 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 0.00000 0.00000 -0.00000 -0.00000 3.13467 D18 -3.12068 -0.00000 0.00000 -0.00001 -0.00001 -3.12070 D19 0.01826 0.00000 0.00000 -0.00002 -0.00002 0.01824 D20 -0.84112 0.00000 0.00000 0.00004 0.00004 -0.84108 D21 -2.99362 0.00000 0.00000 0.00004 0.00004 -2.99357 D22 1.21644 0.00000 0.00000 0.00004 0.00004 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0.00001 -0.22919 D60 -2.56898 0.00000 0.00000 0.00001 0.00001 -2.56898 D61 2.28200 0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05778 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13068 D64 -0.20537 0.00000 0.00000 0.00000 0.00000 -0.20536 D65 -0.02780 0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00001 0.00001 -2.84251 D68 0.47431 0.00000 0.00000 0.00001 0.00001 0.47432 D69 0.48987 0.00000 0.00000 0.00001 0.00001 0.48988 D70 -2.47649 0.00000 0.00000 0.00001 0.00001 -2.47648 D71 -0.25570 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00001 -0.00001 2.69895 D73 2.78066 -0.00000 0.00000 -0.00002 -0.00002 2.78064 D74 -0.25187 -0.00000 0.00000 -0.00001 -0.00001 -0.25188 D75 -0.06322 0.00000 0.00000 0.00002 0.00002 -0.06320 D76 3.06197 0.00000 0.00000 0.00002 0.00002 3.06199 D77 1.27098 0.00000 0.00000 0.00001 0.00001 1.27099 D78 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0.00000 0.00000 0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 0.00000 0.00000 0.00000 3.12465 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.575861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708145 5.250721 7.303216 2 9 0 -1.091601 8.017528 3.885283 3 9 0 3.926342 9.708363 4.030361 4 8 0 3.114427 5.636631 4.849323 5 1 0 3.289012 5.419105 3.911982 6 7 0 5.231347 7.470073 0.931271 7 7 0 4.367585 6.040640 2.442195 8 7 0 4.965551 7.083309 3.066968 9 7 0 2.060533 7.508346 8.471413 10 7 0 -0.517516 9.401956 15.385838 11 6 0 4.550956 6.321921 1.164575 12 6 0 5.469519 7.922521 2.151269 13 6 0 4.957406 7.164334 4.517631 14 6 0 3.556741 6.923818 5.050505 15 6 0 2.444237 8.031709 4.946899 16 6 0 1.085429 7.559562 4.605772 17 6 0 0.142494 8.435640 4.209754 18 6 0 0.383104 9.855050 4.364020 19 6 0 1.672072 10.260692 4.334341 20 6 0 2.684711 9.396684 4.460487 21 6 0 3.107321 7.546311 6.302348 22 6 0 2.326291 6.878712 7.363703 23 6 0 1.051752 5.472431 8.871424 24 6 0 1.337765 6.723942 9.342316 25 6 0 0.940416 7.282699 10.649314 26 6 0 0.404837 6.470865 11.657057 27 6 0 0.026013 7.010878 12.875447 28 6 0 0.185187 8.382431 13.105078 29 6 0 0.725739 9.203174 12.109270 30 6 0 1.098968 8.652064 10.893500 31 6 0 -0.203411 8.946386 14.366480 32 1 0 4.180998 5.675238 0.382391 33 1 0 5.988456 8.832173 2.413355 34 1 0 0.853043 6.506349 4.692687 35 1 0 -0.451520 10.488811 4.658629 36 1 0 3.749376 8.320800 6.709085 37 1 0 0.490919 4.681419 9.347187 38 1 0 0.289980 5.404101 11.500389 39 1 0 -0.386421 6.375171 13.650499 40 1 0 0.849626 10.264963 12.289384 41 1 0 1.518035 9.281388 10.117661 42 1 0 5.348617 8.135674 4.806464 43 1 0 5.602516 6.381416 4.924228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213067 0.000000 3 F 5.958401 5.297143 0.000000 4 O 2.854495 4.928358 4.231892 0.000000 5 H 3.745392 5.093357 4.337964 0.977961 0.000000 6 N 7.611843 7.000398 4.039473 4.816015 4.106552 7 N 5.596974 5.982750 4.021089 2.743701 1.926109 8 N 5.649324 6.183162 2.983118 2.948954 2.508865 9 N 2.566267 5.588184 5.295683 4.211121 5.163574 10 N 9.354950 11.597800 12.197894 11.763793 12.728006 11 C 6.849230 6.489668 4.480051 4.013802 3.155285 12 C 6.915852 6.787056 3.016889 4.248677 3.757899 13 C 4.688186 6.141521 2.787940 2.416706 2.489210 14 C 3.360248 4.915387 2.988475 1.375852 1.905800 15 C 3.718596 3.691799 2.418232 2.488991 2.934347 16 C 3.604819 2.338439 3.608217 2.806032 3.149393 17 C 4.707916 1.342792 3.996187 4.132298 4.369064 18 C 5.620894 2.404252 3.561935 5.048832 5.322240 19 C 5.823687 3.587663 2.340770 4.871092 5.121898 20 C 5.120917 4.061214 1.350482 3.804451 4.060440 21 C 2.868652 4.867771 3.241479 2.399627 3.204975 22 C 1.742446 5.007823 4.655991 2.913079 3.869324 23 C 1.714434 5.994421 7.045727 4.523150 5.440979 24 C 2.542732 6.111824 6.619997 4.952348 5.915952 25 C 3.989325 7.100787 7.655725 6.409037 7.374316 26 C 4.705667 8.064240 9.002715 7.374488 8.331318 27 C 6.080911 9.115122 10.036161 8.708933 9.670812 28 C 6.766729 9.314932 9.904788 9.180270 10.145347 29 C 6.299616 8.505436 8.704472 8.434032 9.385366 30 C 4.983008 7.369961 7.497499 7.048899 7.999370 31 C 8.197663 10.559694 11.156649 10.608431 11.573041 32 H 7.361592 6.749583 5.444137 4.592662 3.649555 33 H 7.420148 7.277185 2.763102 4.940190 4.602381 34 H 3.020375 2.591757 4.487397 2.427922 2.779487 35 H 6.252646 2.667397 4.491046 6.024616 6.344366 36 H 3.734300 5.612565 3.021954 3.326656 4.056544 37 H 2.446133 6.592904 8.083374 5.293959 6.157513 38 H 4.432942 8.168757 9.356875 7.229678 8.159555 39 H 6.777876 9.927440 11.056996 9.500636 10.452827 40 H 7.123310 8.913374 8.831049 9.050154 9.980672 41 H 4.919707 6.873869 6.560295 6.602129 7.520907 42 H 5.273496 6.506838 2.257997 3.352411 3.524459 43 H 4.701508 6.969036 3.831075 2.598250 2.702403 6 7 8 9 10 6 N 0.000000 7 N 2.252166 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179808 6.620281 6.150432 0.000000 10 N 15.675334 14.237295 13.681912 7.618489 0.000000 11 C 1.354849 1.321006 2.090621 7.810229 15.408450 12 C 1.322811 2.200084 1.340435 7.192840 14.600930 13 C 3.609778 2.432696 1.452947 4.913512 12.373344 14 C 4.480043 2.870671 2.438156 3.779275 11.382436 15 C 4.920232 3.733251 3.284909 3.583760 10.937139 16 C 5.540632 4.214349 4.201200 3.987057 11.053220 17 C 6.130024 5.168334 5.137765 4.764502 11.237181 18 C 6.401355 5.841166 5.510328 5.019109 11.067831 19 C 5.660113 5.353022 4.748579 4.984142 11.298996 20 C 4.759470 4.262464 3.534945 4.476934 11.384971 21 C 5.776310 4.330830 3.759664 2.408744 9.954530 22 C 7.082743 5.393560 5.046730 1.301571 8.877423 23 C 9.192694 7.256211 7.183625 2.307075 7.767970 24 C 9.298514 7.566927 7.257408 1.377009 6.865711 25 C 10.624855 8.980256 8.586818 2.459437 5.389942 26 C 11.804072 10.040028 9.744991 3.737115 4.831753 27 C 13.037242 11.342105 10.982283 4.876706 3.509237 28 C 13.209758 11.690745 11.193894 5.074624 2.595205 29 C 12.175870 10.803565 10.209460 4.229436 3.510142 30 C 10.849869 9.430162 8.869389 2.845910 4.832852 31 C 14.567805 13.096791 12.564561 6.476513 1.159869 32 H 2.150799 2.100268 3.131316 8.560895 16.157595 33 H 2.150605 3.228112 2.128866 7.340379 14.523693 34 H 5.852056 4.199239 4.459660 4.091552 11.162726 35 H 7.436461 6.922613 6.593595 5.452606 10.782330 36 H 6.025206 4.877260 4.034289 2.572561 9.729404 37 H 10.053651 8.034609 8.076668 3.349953 7.730829 38 H 11.848696 9.954041 9.787916 4.091137 5.633081 39 H 13.947649 12.179433 11.880918 5.839059 3.491420 40 H 12.490701 11.277769 10.588518 4.862318 3.493120 41 H 10.072702 8.805406 8.150411 2.479540 5.649043 42 H 3.933688 3.307773 2.068831 4.963555 12.162982 43 H 4.155315 2.793147 2.085136 5.137912 12.490947 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481069 2.537081 0.000000 14 C 4.056007 3.614097 1.517783 0.000000 15 C 4.654848 4.120656 2.693070 1.573474 0.000000 16 C 5.038201 5.037517 3.893093 2.590239 1.478394 17 C 5.759814 5.733921 4.989427 3.827472 2.450421 18 C 6.331701 5.873888 5.309217 4.374397 2.812932 19 C 5.818015 4.965225 4.518235 3.898666 2.437177 20 C 4.878532 3.906509 3.186189 2.687680 1.468871 21 C 5.475392 4.790926 2.598833 1.468532 1.585097 22 C 6.609716 6.175670 3.886447 2.620482 2.680346 23 C 8.506561 8.407146 6.088693 4.793842 4.887823 24 C 8.795548 8.379686 6.047588 4.835643 4.717438 25 C 10.194085 9.650851 7.331286 6.190364 5.944748 26 C 11.282937 10.868226 8.495775 7.333908 7.184818 27 C 12.573555 12.061130 9.705424 8.585064 8.351753 28 C 12.879490 12.170523 9.899600 8.852744 8.472438 29 C 11.946558 11.104293 8.927310 7.939534 7.458226 30 C 10.582900 9.801049 7.599513 6.570241 6.128348 31 C 14.275227 13.507103 11.260976 10.247776 9.827268 32 H 1.080222 3.136797 4.463230 4.872365 5.422548 33 H 3.150749 1.079561 2.876235 4.063203 4.429568 34 H 5.114308 5.456758 4.160455 2.759039 2.218838 35 H 7.388921 6.923252 6.350473 5.378559 3.808656 36 H 5.948078 4.887864 2.756669 2.177051 2.211845 37 H 9.280641 9.331262 7.031286 5.734902 5.865359 38 H 11.217279 10.980716 8.581503 7.387982 7.381963 39 H 13.426795 12.996870 10.610775 9.476784 9.301043 40 H 12.369672 11.384719 9.321368 8.419803 7.838513 41 H 9.905292 8.995786 6.904457 5.948994 5.399661 42 H 4.146000 2.666480 1.086266 2.176917 2.909631 43 H 3.904395 3.175216 1.092908 2.120222 3.563525 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447901 0.000000 19 C 2.777396 2.384522 1.351616 0.000000 20 C 2.440046 2.729347 2.348786 1.337108 0.000000 21 C 2.639430 3.736315 4.063096 3.647034 2.644793 22 C 3.099916 4.140095 4.651092 4.587246 3.859703 23 C 4.749003 5.598082 6.322272 6.625509 6.125576 24 C 4.816303 5.540918 5.958074 6.140047 5.726261 25 C 6.051618 6.590439 6.814140 7.020160 6.768535 26 C 7.167223 7.706588 8.039998 8.342113 8.096225 27 C 8.355293 8.782810 8.981158 9.285542 9.141788 28 C 8.586370 8.895586 8.866446 9.092003 9.055677 29 C 7.689819 7.958118 7.780182 7.903380 7.898031 30 C 6.381948 6.755305 6.677854 6.777809 6.667285 31 C 9.942626 10.175441 10.060759 10.290221 10.328248 32 H 5.565085 6.211122 6.910007 6.552786 5.720044 33 H 5.519593 6.128585 6.022569 4.935790 3.927360 34 H 1.082042 2.111934 3.397449 3.859315 3.429717 35 H 3.308400 2.184000 1.088598 2.160288 3.326852 36 H 3.478508 4.389696 4.380072 3.703752 2.710577 37 H 5.578366 6.372503 7.184012 7.592894 7.136266 38 H 7.267358 7.897173 8.411146 8.766350 8.440122 39 H 9.239925 9.677446 9.946880 10.301722 10.149764 40 H 8.149398 8.314258 7.949658 7.997446 8.087834 41 H 5.790747 6.124604 5.892499 5.867671 5.777373 42 H 4.306617 5.248786 5.273360 4.272655 2.967531 43 H 4.679051 5.877256 6.294619 5.553840 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612344 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093679 4.721357 3.029046 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450846 6.309428 5.209881 4.270527 2.794738 29 C 6.491339 5.521349 4.950593 3.765263 2.421938 30 C 5.131750 4.136492 3.768432 2.486132 1.399973 31 C 8.829009 7.727455 6.621136 5.705849 4.230073 32 H 6.300760 7.323046 9.049696 9.458541 10.885541 33 H 5.007858 6.460140 8.795770 8.607210 9.783384 34 H 2.958766 3.073018 4.309329 4.679888 6.007641 35 H 4.901579 5.297781 6.720978 6.269985 6.935773 36 H 1.085128 2.129158 4.479519 3.911486 4.949072 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288570 4.840786 2.737959 2.738086 2.162528 39 H 8.220288 6.865578 5.071769 4.653483 3.404588 40 H 6.952184 6.157074 5.889963 4.632744 3.404698 41 H 4.482515 3.743049 4.034684 2.678467 2.147336 42 H 2.758337 4.153779 6.486895 6.217223 7.368765 43 H 3.079317 4.114850 6.092296 6.150197 7.438017 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386045 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916816 13.233453 13.607431 12.724183 11.350939 33 H 11.054348 12.178801 12.173461 11.038324 9.790424 34 H 6.978868 8.239908 8.644885 7.892704 6.566175 35 H 8.115125 8.935332 8.728387 7.651853 6.682161 36 H 6.252250 7.321430 7.322293 6.251637 4.964245 37 H 2.923188 4.253367 5.283248 5.303821 4.304280 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157154 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610643 9.731585 9.776957 8.708704 7.441652 43 H 8.506166 9.732188 10.013882 9.130723 7.814730 31 32 33 34 35 31 C 0.000000 32 H 15.015931 0.000000 33 H 13.462149 4.166288 0.000000 34 H 10.032554 5.508601 6.080895 0.000000 35 H 9.832752 7.932018 7.018476 4.190829 0.000000 36 H 8.640115 6.871124 4.871168 3.968228 5.152880 37 H 6.623092 9.745354 9.773930 5.012572 7.523070 38 H 4.583197 11.782335 11.260484 6.919306 8.556505 39 H 2.675307 14.049695 13.151020 9.044107 9.888378 40 H 2.676166 13.188635 11.224812 8.475670 7.744128 41 H 4.596527 10.717797 8.918677 6.129714 5.927736 42 H 11.084953 5.195142 2.573223 4.783077 6.261046 43 H 11.377346 4.811203 3.529822 4.756754 7.320696 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590231 2.280115 0.000000 39 H 8.311048 4.707124 2.454276 0.000000 40 H 6.582405 6.321484 4.956177 4.302433 0.000000 41 H 4.185691 4.775805 4.295743 4.955199 2.475998 42 H 2.492350 7.493149 8.823827 10.686767 8.987150 43 H 3.221965 6.970006 8.510234 10.583725 9.587358 41 42 43 41 H 0.000000 42 H 6.647920 0.000000 43 H 7.215579 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252964 0.0642918 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3161918650 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2820608416 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000033 -0.000026 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3456 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1953 1830. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001642 -0.000000334 0.000000109 2 9 -0.000000077 -0.000002439 -0.000000198 3 9 -0.000001179 0.000001128 -0.000000030 4 8 0.000001477 0.000000657 -0.000000013 5 1 0.000001737 0.000000700 0.000000339 6 7 0.000000494 0.000002023 0.000000188 7 7 0.000001416 0.000001114 0.000000212 8 7 0.000000827 0.000001803 0.000000269 9 7 0.000000094 0.000000109 0.000000045 10 7 -0.000001736 -0.000001417 -0.000000050 11 6 0.000001153 0.000001526 0.000000281 12 6 -0.000000343 0.000002331 -0.000000258 13 6 0.000000487 0.000001980 -0.000000006 14 6 0.000000606 0.000000654 0.000000339 15 6 -0.000000416 0.000000297 -0.000000379 16 6 0.000000231 -0.000000876 0.000000048 17 6 -0.000000620 -0.000001681 -0.000000084 18 6 -0.000001662 -0.000001469 -0.000000181 19 6 -0.000001662 -0.000000063 -0.000000222 20 6 -0.000001371 -0.000000320 0.000000214 21 6 0.000000229 0.000000730 -0.000000084 22 6 0.000000403 0.000000123 0.000000062 23 6 0.000001284 -0.000000840 -0.000000018 24 6 0.000000588 -0.000000469 0.000000008 25 6 -0.000000024 -0.000000766 -0.000000076 26 6 0.000000518 -0.000001197 0.000000032 27 6 0.000000028 -0.000001400 -0.000000002 28 6 -0.000000868 -0.000001003 -0.000000039 29 6 -0.000001331 -0.000000637 -0.000000246 30 6 -0.000000962 -0.000000353 -0.000000047 31 6 -0.000001321 -0.000001528 -0.000000501 32 1 0.000001738 0.000001124 0.000000301 33 1 -0.000000669 0.000002466 0.000000191 34 1 0.000000951 -0.000000975 0.000000000 35 1 -0.000002003 -0.000002057 -0.000000375 36 1 -0.000000564 0.000001050 0.000000046 37 1 0.000001992 -0.000001016 0.000000058 38 1 0.000001349 -0.000001030 0.000000035 39 1 0.000000558 -0.000001491 -0.000000121 40 1 -0.000002166 -0.000000721 -0.000000217 41 1 -0.000001386 -0.000000331 -0.000000061 42 1 -0.000000277 0.000002166 0.000000160 43 1 0.000000833 0.000002436 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002466 RMS 0.000001012 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 0.000000093 Search for a local minimum. Step number 112 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 112 DE= 1.96D-11 DEPred=-3.58D-11 R=-5.47D-01 Trust test=-5.47D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00185 0.00195 0.00286 0.00972 0.01096 Eigenvalues --- 0.01251 0.01498 0.01516 0.01580 0.01807 Eigenvalues --- 0.01885 0.01925 0.01979 0.02057 0.02097 Eigenvalues --- 0.02098 0.02152 0.02159 0.02173 0.02199 Eigenvalues --- 0.02208 0.02213 0.02227 0.02263 0.02371 Eigenvalues --- 0.02463 0.02536 0.02546 0.02602 0.02736 Eigenvalues --- 0.02836 0.03336 0.04967 0.05319 0.05434 Eigenvalues --- 0.05758 0.05948 0.06563 0.07204 0.07328 Eigenvalues --- 0.07724 0.08231 0.09118 0.10139 0.12170 Eigenvalues --- 0.13073 0.14818 0.15691 0.15879 0.15954 Eigenvalues --- 0.16001 0.16005 0.16011 0.16044 0.16124 Eigenvalues --- 0.16817 0.17822 0.18874 0.20201 0.20813 Eigenvalues --- 0.21988 0.22371 0.22816 0.22952 0.23814 Eigenvalues --- 0.23953 0.24429 0.24563 0.24804 0.24967 Eigenvalues --- 0.25025 0.25377 0.25724 0.26013 0.27924 Eigenvalues --- 0.28955 0.29966 0.30295 0.30780 0.32192 Eigenvalues --- 0.33119 0.33427 0.34387 0.34754 0.34965 Eigenvalues --- 0.35106 0.35173 0.35251 0.35343 0.35410 Eigenvalues --- 0.35421 0.35451 0.35621 0.35725 0.35797 Eigenvalues --- 0.35998 0.36181 0.36814 0.40627 0.41467 Eigenvalues --- 0.42389 0.42539 0.43623 0.45831 0.46649 Eigenvalues --- 0.46802 0.47919 0.48348 0.48983 0.50638 Eigenvalues --- 0.50793 0.51242 0.52139 0.52652 0.53182 Eigenvalues --- 0.55383 0.56433 0.56985 0.58264 0.61447 Eigenvalues --- 0.64844 0.68369 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.48337859D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42118 0.57882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53305 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 -0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73614 0.00000 -0.00000 0.00000 -0.00000 2.73613 R29 2.55418 0.00000 0.00000 -0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 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-0.00000 -0.00000 0.02159 D91 0.00883 0.00000 -0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 -0.00000 0.00000 -3.12041 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13434 D94 -0.00618 0.00000 0.00000 -0.00000 0.00000 -0.00618 D95 -0.00686 0.00000 0.00000 0.00000 0.00000 -0.00686 D96 3.13581 -0.00000 -0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D99 3.12465 -0.00000 -0.00000 0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 -0.00000 0.00000 -0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 -0.00000 0.00000 -0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00179 0.00000 -0.00000 0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.438381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708121 5.250732 7.303208 2 9 0 -1.091592 8.017521 3.885243 3 9 0 3.926348 9.708371 4.030385 4 8 0 3.114428 5.636635 4.849328 5 1 0 3.289029 5.419102 3.911991 6 7 0 5.231328 7.470074 0.931276 7 7 0 4.367614 6.040621 2.442209 8 7 0 4.965555 7.083308 3.066976 9 7 0 2.060529 7.508349 8.471414 10 7 0 -0.517486 9.401942 15.385857 11 6 0 4.550970 6.321904 1.164588 12 6 0 5.469493 7.922533 2.151271 13 6 0 4.957407 7.164339 4.517639 14 6 0 3.556740 6.923822 5.050509 15 6 0 2.444234 8.031712 4.946895 16 6 0 1.085431 7.559562 4.605759 17 6 0 0.142499 8.435636 4.209725 18 6 0 0.383104 9.855047 4.363987 19 6 0 1.672071 10.260695 4.334324 20 6 0 2.684708 9.396687 4.460487 21 6 0 3.107313 7.546316 6.302348 22 6 0 2.326280 6.878718 7.363702 23 6 0 1.051730 5.472441 8.871417 24 6 0 1.337756 6.723946 9.342315 25 6 0 0.940414 7.282700 10.649317 26 6 0 0.404831 6.470864 11.657057 27 6 0 0.026015 7.010874 12.875450 28 6 0 0.185201 8.382425 13.105089 29 6 0 0.725757 9.203169 12.109284 30 6 0 1.098977 8.652062 10.893510 31 6 0 -0.203388 8.946375 14.366495 32 1 0 4.181026 5.675208 0.382408 33 1 0 5.988407 8.832199 2.413352 34 1 0 0.853046 6.506349 4.692676 35 1 0 -0.451528 10.488808 4.658577 36 1 0 3.749364 8.320807 6.709087 37 1 0 0.490891 4.681431 9.347177 38 1 0 0.289965 5.404102 11.500383 39 1 0 -0.386422 6.375166 13.650501 40 1 0 0.849653 10.264955 12.289403 41 1 0 1.518047 9.281387 10.117673 42 1 0 5.348615 8.135680 4.806470 43 1 0 5.602516 6.381423 4.924239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213060 0.000000 3 F 5.958393 5.297146 0.000000 4 O 2.854496 4.928355 4.231893 0.000000 5 H 3.745393 5.093362 4.337975 0.977960 0.000000 6 N 7.611831 7.000352 4.039482 4.816004 4.106540 7 N 5.596975 5.982759 4.021120 2.743702 1.926108 8 N 5.649325 6.183150 2.983130 2.948951 2.508859 9 N 2.566268 5.588210 5.295670 4.211120 5.163575 10 N 9.354950 11.597859 12.197881 11.763791 12.728008 11 C 6.849223 6.489652 4.480078 4.013796 3.155277 12 C 6.915843 6.787011 3.016883 4.248667 3.757888 13 C 4.688192 6.141517 2.787938 2.416706 2.489206 14 C 3.360249 4.915386 2.988474 1.375851 1.905801 15 C 3.718591 3.691798 2.418230 2.488991 2.934355 16 C 3.604812 2.338439 3.608219 2.806030 3.149401 17 C 4.707910 1.342792 3.996189 4.132295 4.369071 18 C 5.620890 2.404252 3.561935 5.048831 5.322247 19 C 5.823684 3.587665 2.340770 4.871094 5.121908 20 C 5.120911 4.061213 1.350482 3.804452 4.060448 21 C 2.868652 4.867775 3.241468 2.399625 3.204976 22 C 1.742446 5.007833 4.655981 2.913078 3.869325 23 C 1.714434 5.994430 7.045717 4.523150 5.440980 24 C 2.542732 6.111849 6.619985 4.952347 5.915953 25 C 3.989325 7.100824 7.655713 6.409036 7.374317 26 C 4.705666 8.064274 9.002703 7.374485 8.331318 27 C 6.080910 9.115164 10.036148 8.708931 9.670812 28 C 6.766728 9.314983 9.904775 9.180268 10.145348 29 C 6.299616 8.505490 8.704460 8.434031 9.385369 30 C 4.983008 7.370009 7.497486 7.048899 7.999373 31 C 8.197663 10.559750 11.156637 10.608429 11.573042 32 H 7.361583 6.749576 5.444171 4.592656 3.649548 33 H 7.420137 7.277125 2.763071 4.940179 4.602368 34 H 3.020365 2.591757 4.487400 2.427920 2.779495 35 H 6.252647 2.667393 4.491047 6.024617 6.344374 36 H 3.734302 5.612569 3.021937 3.326654 4.056544 37 H 2.446133 6.592911 8.083364 5.293960 6.157515 38 H 4.432942 8.168783 9.356863 7.229675 8.159553 39 H 6.777875 9.927480 11.056983 9.500633 10.452826 40 H 7.123310 8.913434 8.831037 9.050154 9.980676 41 H 4.919708 6.873919 6.560283 6.602130 7.520912 42 H 5.273502 6.506834 2.257988 3.352411 3.524456 43 H 4.701517 6.969033 3.831071 2.598250 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179799 6.620286 6.150430 0.000000 10 N 15.675327 14.237299 13.681909 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408451 12 C 1.322811 2.200085 1.340435 7.192830 14.600919 13 C 3.609779 2.432695 1.452947 4.913511 12.373338 14 C 4.480035 2.870678 2.438155 3.779274 11.382434 15 C 4.920216 3.733267 3.284909 3.583766 10.937150 16 C 5.540604 4.214363 4.201194 3.987071 11.053245 17 C 6.129985 5.168347 5.137756 4.764524 11.237226 18 C 6.401318 5.841181 5.510321 5.019134 11.067881 19 C 5.660088 5.353043 4.748578 4.984158 11.299027 20 C 4.759457 4.262487 3.534948 4.476937 11.384980 21 C 5.776301 4.330836 3.759664 2.408744 9.954529 22 C 7.082732 5.393564 5.046730 1.301571 8.877423 23 C 9.192682 7.256213 7.183624 2.307076 7.767969 24 C 9.298504 7.566930 7.257406 1.377009 6.865711 25 C 10.624846 8.980260 8.586816 2.459437 5.389942 26 C 11.804061 10.040029 9.744988 3.737115 4.831753 27 C 13.037233 11.342107 10.982280 4.876706 3.509237 28 C 13.209750 11.690750 11.193891 5.074624 2.595205 29 C 12.175863 10.803572 10.209458 4.229436 3.510141 30 C 10.849862 9.430169 8.869388 2.845911 4.832852 31 C 14.567797 13.096796 12.564559 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560895 16.157600 33 H 2.150605 3.228112 2.128866 7.340363 14.523675 34 H 5.852029 4.199249 4.459654 4.091562 11.162748 35 H 7.436421 6.922628 6.593588 5.452641 10.782401 36 H 6.025202 4.877266 4.034290 2.572558 9.729399 37 H 10.053639 8.034610 8.076668 3.349953 7.730828 38 H 11.848684 9.954039 9.787913 4.091137 5.633081 39 H 13.947638 12.179433 11.880914 5.839059 3.491420 40 H 12.490696 11.277778 10.588517 4.862318 3.493120 41 H 10.072696 8.805416 8.150411 2.479540 5.649043 42 H 3.933690 3.307774 2.068831 4.963554 12.162976 43 H 4.155321 2.793135 2.085135 5.137907 12.490933 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614088 1.517783 0.000000 15 C 4.654850 4.120634 2.693072 1.573476 0.000000 16 C 5.038196 5.037486 3.893091 2.590239 1.478393 17 C 5.759804 5.733880 4.989423 3.827472 2.450420 18 C 6.331695 5.873847 5.309215 4.374398 2.812932 19 C 5.818020 4.965193 4.518236 3.898669 2.437179 20 C 4.878542 3.906487 3.186189 2.687681 1.468869 21 C 5.475391 4.790915 2.598834 1.468531 1.585098 22 C 6.609712 6.175659 3.886448 2.620482 2.680348 23 C 8.506555 8.407136 6.088696 4.793842 4.887823 24 C 8.795544 8.379676 6.047588 4.835642 4.717442 25 C 10.194083 9.650841 7.331283 6.190363 5.944755 26 C 11.282933 10.868216 8.495772 7.333906 7.184824 27 C 12.573551 12.061119 9.705421 8.585063 8.351760 28 C 12.879489 12.170512 9.899595 8.852743 8.472447 29 C 11.946561 11.104282 8.927305 7.939533 7.458237 30 C 10.582902 9.801039 7.599509 6.570241 6.128359 31 C 14.275228 13.507092 11.260970 10.247774 9.827278 32 H 1.080222 3.136796 4.463228 4.872365 5.422554 33 H 3.150749 1.079561 2.876237 4.063189 4.429535 34 H 5.114301 5.456730 4.160453 2.759039 2.218837 35 H 7.388912 6.923210 6.350475 5.378564 3.808659 36 H 5.948080 4.887857 2.756670 2.177051 2.211846 37 H 9.280634 9.331253 7.031290 5.734902 5.865358 38 H 11.217272 10.980706 8.581501 7.387979 7.381966 39 H 13.426790 12.996860 10.610771 9.476782 9.301049 40 H 12.369677 11.384709 9.321362 8.419802 7.838526 41 H 9.905297 8.995776 6.904454 5.948994 5.399672 42 H 4.146002 2.666482 1.086265 2.176918 2.909632 43 H 3.904391 3.175227 1.092908 2.120222 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639431 3.736319 4.063102 3.647039 2.644791 22 C 3.099920 4.140104 4.651103 4.587253 3.859701 23 C 4.749005 5.598089 6.322280 6.625513 6.125572 24 C 4.816314 5.540938 5.958095 6.140060 5.726261 25 C 6.051634 6.590468 6.814172 7.020179 6.768539 26 C 7.167237 7.706614 8.040028 8.342131 8.096228 27 C 8.355311 8.782842 8.981194 9.285563 9.141792 28 C 8.586392 8.895625 8.866491 9.092030 9.055684 29 C 7.689844 7.958161 7.780230 7.903409 7.898040 30 C 6.381971 6.755343 6.677898 6.777836 6.667293 31 C 9.942650 10.175484 10.060807 10.290250 10.328256 32 H 5.565086 6.211121 6.910010 6.552800 5.720061 33 H 5.519549 6.128529 6.022509 4.935736 3.927319 34 H 1.082042 2.111934 3.397449 3.859318 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478509 4.389701 4.380079 3.703756 2.710574 37 H 5.578366 6.372507 7.184018 7.592897 7.136261 38 H 7.267367 7.897191 8.411167 8.766363 8.440122 39 H 9.239941 9.677476 9.946914 10.301742 10.149768 40 H 8.149426 8.314305 7.949712 7.997480 8.087845 41 H 5.790772 6.124645 5.892546 5.867700 5.777383 42 H 4.306616 5.248783 5.273359 4.272656 2.967531 43 H 4.679049 5.877254 6.294618 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093679 4.721357 3.029046 2.508472 1.400524 27 C 7.279202 5.973948 4.410346 3.779688 2.421918 28 C 7.450846 6.309428 5.209881 4.270527 2.794738 29 C 6.491339 5.521349 4.950593 3.765263 2.421938 30 C 5.131750 4.136492 3.768433 2.486132 1.399973 31 C 8.829008 7.727454 6.621135 5.705848 4.230073 32 H 6.300761 7.323044 9.049689 9.458539 10.885541 33 H 5.007842 6.460125 8.795758 8.607195 9.783368 34 H 2.958766 3.073021 4.309329 4.679897 6.007655 35 H 4.901591 5.297798 6.720993 6.270017 6.935820 36 H 1.085128 2.129157 4.479519 3.911484 4.949068 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288569 4.840786 2.737959 2.738086 2.162528 39 H 8.220288 6.865578 5.071768 4.653483 3.404588 40 H 6.952184 6.157075 5.889963 4.632744 3.404698 41 H 4.482516 3.743050 4.034684 2.678467 2.147337 42 H 2.758339 4.153781 6.486899 6.217224 7.368763 43 H 3.079318 4.114851 6.092300 6.150195 7.438011 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916813 13.233451 13.607433 12.724190 11.350944 33 H 11.054334 12.178787 12.173444 11.038306 9.790406 34 H 6.978880 8.239922 8.644904 7.892725 6.566194 35 H 8.115168 8.935384 8.728451 7.651922 6.682222 36 H 6.252248 7.321427 7.322288 6.251631 4.964240 37 H 2.923187 4.253366 5.283247 5.303820 4.304280 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610642 9.731583 9.776953 8.708699 7.441648 43 H 8.506161 9.732180 10.013871 9.130712 7.814721 31 32 33 34 35 31 C 0.000000 32 H 15.015935 0.000000 33 H 13.462132 4.166288 0.000000 34 H 10.032575 5.508598 6.080858 0.000000 35 H 9.832820 7.932018 7.018415 4.190830 0.000000 36 H 8.640110 6.871127 4.871157 3.968228 5.152893 37 H 6.623090 9.745346 9.773919 5.012571 7.523082 38 H 4.583197 11.782326 11.260471 6.919313 8.556539 39 H 2.675307 14.049690 13.151006 9.044120 9.888427 40 H 2.676166 13.188645 11.224792 8.475695 7.744204 41 H 4.596527 10.717806 8.918658 6.129736 5.927801 42 H 11.084947 5.195143 2.573225 4.783076 6.261049 43 H 11.377333 4.811196 3.529840 4.756753 7.320699 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590230 2.280114 0.000000 39 H 8.311045 4.707123 2.454276 0.000000 40 H 6.582398 6.321483 4.956178 4.302434 0.000000 41 H 4.185684 4.775805 4.295743 4.955199 2.475998 42 H 2.492353 7.493153 8.823827 10.686765 8.987144 43 H 3.221966 6.970012 8.510230 10.583717 9.587344 41 42 43 41 H 0.000000 42 H 6.647915 0.000000 43 H 7.215569 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252958 0.0642917 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3159083916 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2817773761 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000020 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3335 1232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1804. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1707 219. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001690 -0.000000325 0.000000100 2 9 -0.000000112 -0.000002487 -0.000000155 3 9 -0.000001335 0.000001103 -0.000000071 4 8 0.000001511 0.000000563 0.000000167 5 1 0.000001697 0.000000679 0.000000144 6 7 0.000000517 0.000001871 0.000000279 7 7 0.000001084 0.000001391 0.000000191 8 7 0.000000659 0.000001909 0.000000103 9 7 -0.000000059 -0.000000000 -0.000000005 10 7 -0.000001712 -0.000001555 -0.000000361 11 6 0.000001180 0.000001470 0.000000140 12 6 0.000000060 0.000002105 0.000000074 13 6 0.000000334 0.000001871 0.000000224 14 6 0.000000609 0.000000970 0.000000086 15 6 -0.000000073 0.000000027 0.000000128 16 6 0.000000057 -0.000000900 -0.000000107 17 6 -0.000000549 -0.000001594 -0.000000201 18 6 -0.000001332 -0.000001235 -0.000000179 19 6 -0.000001928 -0.000000759 -0.000000132 20 6 -0.000001302 0.000000477 -0.000000122 21 6 0.000000033 0.000000653 0.000000013 22 6 0.000000508 0.000000149 0.000000039 23 6 0.000001447 -0.000000691 0.000000074 24 6 0.000000487 -0.000000460 0.000000018 25 6 0.000000040 -0.000000683 -0.000000049 26 6 0.000000598 -0.000001017 -0.000000080 27 6 0.000000097 -0.000001446 -0.000000127 28 6 -0.000000844 -0.000001203 -0.000000299 29 6 -0.000001345 -0.000000659 -0.000000324 30 6 -0.000000957 -0.000000634 -0.000000151 31 6 -0.000001484 -0.000001124 0.000000298 32 1 0.000001676 0.000001138 0.000000202 33 1 -0.000000631 0.000002459 0.000000130 34 1 0.000000888 -0.000001100 -0.000000020 35 1 -0.000001967 -0.000002028 -0.000000227 36 1 -0.000000525 0.000001129 0.000000040 37 1 0.000001988 -0.000001084 0.000000066 38 1 0.000001354 -0.000001110 0.000000027 39 1 0.000000521 -0.000001497 -0.000000032 40 1 -0.000002209 -0.000000640 -0.000000172 41 1 -0.000001383 -0.000000309 -0.000000098 42 1 -0.000000284 0.000002204 0.000000129 43 1 0.000000995 0.000002371 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002487 RMS 0.000001004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000076 Search for a local minimum. Step number 113 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 113 DE= 4.09D-12 DEPred=-4.44D-11 R=-9.22D-02 Trust test=-9.22D-02 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00125 0.00221 0.00426 0.00942 0.01101 Eigenvalues --- 0.01242 0.01499 0.01550 0.01581 0.01808 Eigenvalues --- 0.01885 0.01928 0.01977 0.02065 0.02098 Eigenvalues --- 0.02110 0.02153 0.02159 0.02173 0.02198 Eigenvalues --- 0.02207 0.02213 0.02227 0.02261 0.02362 Eigenvalues --- 0.02469 0.02537 0.02585 0.02596 0.02751 Eigenvalues --- 0.02894 0.03341 0.04861 0.05294 0.05431 Eigenvalues --- 0.05766 0.05926 0.06539 0.07106 0.07336 Eigenvalues --- 0.07656 0.08239 0.09097 0.10060 0.12127 Eigenvalues --- 0.13201 0.14910 0.15737 0.15880 0.15956 Eigenvalues --- 0.16000 0.16003 0.16013 0.16049 0.16123 Eigenvalues --- 0.16723 0.17855 0.18933 0.20261 0.20835 Eigenvalues --- 0.22002 0.22270 0.22824 0.22980 0.23854 Eigenvalues --- 0.23953 0.24443 0.24573 0.24802 0.24966 Eigenvalues --- 0.25026 0.25366 0.25863 0.26039 0.27954 Eigenvalues --- 0.29022 0.30094 0.30499 0.30839 0.32384 Eigenvalues --- 0.33238 0.33552 0.34384 0.34747 0.34981 Eigenvalues --- 0.35100 0.35178 0.35252 0.35345 0.35419 Eigenvalues --- 0.35422 0.35453 0.35626 0.35742 0.35796 Eigenvalues --- 0.36000 0.36203 0.36938 0.40587 0.41406 Eigenvalues --- 0.42337 0.42545 0.44088 0.45838 0.46653 Eigenvalues --- 0.46878 0.47946 0.48435 0.49033 0.50712 Eigenvalues --- 0.50765 0.51213 0.52190 0.52659 0.53325 Eigenvalues --- 0.55368 0.56488 0.56981 0.58264 0.61450 Eigenvalues --- 0.64836 0.68663 1.28538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.07150326D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47642 0.52358 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 -0.00000 0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 -0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 -0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 -0.00000 0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 -0.00000 0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 -0.00000 0.00000 2.06530 R21 2.97344 0.00000 -0.00000 0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 -0.00000 0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 0.00000 -0.00000 2.99540 R26 2.54480 0.00000 -0.00000 0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 0.00000 2.73614 R29 2.55419 -0.00000 -0.00000 0.00000 -0.00000 2.55418 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 -0.00000 0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 -0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 -0.00000 0.00000 0.00000 2.78908 R37 2.64661 -0.00000 -0.00000 0.00000 0.00000 2.64661 R38 2.64557 -0.00000 -0.00000 0.00000 0.00000 2.64557 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 -0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 -0.00000 0.00000 2.04836 R43 2.64389 0.00000 -0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 0.00000 -0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 -0.00000 0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 -0.00000 -0.00000 -0.00000 1.86591 A3 1.79411 0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 0.00000 2.09547 A7 2.27740 -0.00000 -0.00000 0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 0.00000 -0.00000 0.00000 1.94966 A9 2.00061 -0.00000 -0.00000 0.00000 0.00000 2.00061 A10 2.15871 0.00000 -0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 -0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 -0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 -0.00000 0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 -0.00000 0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 0.00000 -0.00000 0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00883 D92 -3.12041 0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 -0.00000 -0.00000 0.00000 -0.00000 3.13434 D94 -0.00618 -0.00000 -0.00000 0.00000 -0.00000 -0.00618 D95 -0.00686 -0.00000 -0.00000 0.00000 -0.00000 -0.00686 D96 3.13581 0.00000 0.00000 -0.00000 0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 0.00000 0.00000 0.00000 3.12465 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 -0.00000 -0.00000 0.00000 -0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 -0.00000 -0.00000 -0.00000 -0.00000 0.00152 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=-1.888707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708123 5.250732 7.303208 2 9 0 -1.091597 8.017513 3.885249 3 9 0 3.926340 9.708368 4.030372 4 8 0 3.114430 5.636633 4.849329 5 1 0 3.289026 5.419103 3.911990 6 7 0 5.231343 7.470074 0.931278 7 7 0 4.367603 6.040633 2.442207 8 7 0 4.965556 7.083312 3.066976 9 7 0 2.060529 7.508349 8.471414 10 7 0 -0.517486 9.401945 15.385856 11 6 0 4.550968 6.321913 1.164586 12 6 0 5.469510 7.922529 2.151273 13 6 0 4.957406 7.164341 4.517639 14 6 0 3.556740 6.923823 5.050509 15 6 0 2.444232 8.031709 4.946893 16 6 0 1.085429 7.559557 4.605759 17 6 0 0.142494 8.435630 4.209729 18 6 0 0.383098 9.855041 4.363990 19 6 0 1.672065 10.260690 4.334323 20 6 0 2.684704 9.396684 4.460482 21 6 0 3.107312 7.546317 6.302347 22 6 0 2.326280 6.878718 7.363701 23 6 0 1.051732 5.472440 8.871418 24 6 0 1.337757 6.723947 9.342315 25 6 0 0.940415 7.282700 10.649317 26 6 0 0.404825 6.470866 11.657055 27 6 0 0.026009 7.010876 12.875448 28 6 0 0.185202 8.382426 13.105089 29 6 0 0.725765 9.203169 12.109286 30 6 0 1.098985 8.652062 10.893512 31 6 0 -0.203388 8.946377 14.366495 32 1 0 4.181018 5.675222 0.382405 33 1 0 5.988435 8.832188 2.413357 34 1 0 0.853045 6.506344 4.692676 35 1 0 -0.451533 10.488801 4.658584 36 1 0 3.749361 8.320810 6.709085 37 1 0 0.490895 4.681430 9.347179 38 1 0 0.289953 5.404105 11.500379 39 1 0 -0.386434 6.375169 13.650496 40 1 0 0.849667 10.264954 12.289407 41 1 0 1.518060 9.281385 10.117678 42 1 0 5.348613 8.135683 4.806471 43 1 0 5.602516 6.381426 4.924240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213056 0.000000 3 F 5.958394 5.297144 0.000000 4 O 2.854496 4.928357 4.231892 0.000000 5 H 3.745392 5.093359 4.337969 0.977960 0.000000 6 N 7.611837 7.000372 4.039477 4.816009 4.106546 7 N 5.596974 5.982750 4.021102 2.743701 1.926108 8 N 5.649326 6.183155 2.983123 2.948953 2.508863 9 N 2.566268 5.588206 5.295677 4.211120 5.163574 10 N 9.354950 11.597854 12.197890 11.763792 12.728007 11 C 6.849225 6.489654 4.480062 4.013798 3.155280 12 C 6.915849 6.787033 3.016887 4.248673 3.757895 13 C 4.688192 6.141519 2.787938 2.416706 2.489208 14 C 3.360249 4.915387 2.988474 1.375851 1.905800 15 C 3.718590 3.691798 2.418230 2.488991 2.934350 16 C 3.604810 2.338439 3.608218 2.806031 3.149396 17 C 4.707906 1.342792 3.996188 4.132297 4.369067 18 C 5.620886 2.404252 3.561935 5.048831 5.322243 19 C 5.823681 3.587664 2.340770 4.871094 5.121903 20 C 5.120910 4.061213 1.350482 3.804451 4.060443 21 C 2.868652 4.867773 3.241472 2.399626 3.204975 22 C 1.742446 5.007830 4.655985 2.913078 3.869324 23 C 1.714434 5.994425 7.045721 4.523150 5.440979 24 C 2.542732 6.111844 6.619990 4.952347 5.915953 25 C 3.989325 7.100819 7.655720 6.409036 7.374316 26 C 4.705666 8.064264 9.002710 7.374486 8.331317 27 C 6.080910 9.115154 10.036156 8.708931 9.670811 28 C 6.766728 9.314978 9.904783 9.180269 10.145347 29 C 6.299616 8.505490 8.704468 8.434031 9.385367 30 C 4.983008 7.370010 7.497494 7.048899 7.999372 31 C 8.197663 10.559745 11.156645 10.608429 11.573041 32 H 7.361584 6.749571 5.444151 4.592658 3.649550 33 H 7.420145 7.277157 2.763090 4.940185 4.602375 34 H 3.020364 2.591757 4.487398 2.427921 2.779490 35 H 6.252641 2.667394 4.491047 6.024617 6.344369 36 H 3.734302 5.612567 3.021944 3.326655 4.056544 37 H 2.446133 6.592906 8.083367 5.293960 6.157514 38 H 4.432941 8.168769 9.356869 7.229676 8.159553 39 H 6.777875 9.927467 11.056990 9.500633 10.452826 40 H 7.123310 8.913438 8.831046 9.050154 9.980674 41 H 4.919708 6.873925 6.560291 6.602130 7.520911 42 H 5.273501 6.506836 2.257992 3.352411 3.524458 43 H 4.701517 6.969034 3.831072 2.598249 2.702398 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179803 6.620281 6.150430 0.000000 10 N 15.675331 14.237295 13.681909 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810227 15.408450 12 C 1.322811 2.200085 1.340435 7.192835 14.600924 13 C 3.609779 2.432695 1.452947 4.913510 12.373337 14 C 4.480039 2.870673 2.438156 3.779274 11.382434 15 C 4.920222 3.733255 3.284908 3.583767 10.937151 16 C 5.540616 4.214351 4.201196 3.987071 11.053245 17 C 6.130002 5.168335 5.137760 4.764522 11.237222 18 C 6.401333 5.841168 5.510323 5.019130 11.067876 19 C 5.660099 5.353029 4.748578 4.984156 11.299025 20 C 4.759462 4.262472 3.534946 4.476938 11.384983 21 C 5.776305 4.330831 3.759664 2.408744 9.954530 22 C 7.082737 5.393561 5.046730 1.301571 8.877423 23 C 9.192688 7.256211 7.183625 2.307076 7.767970 24 C 9.298509 7.566927 7.257407 1.377009 6.865711 25 C 10.624851 8.980256 8.586816 2.459437 5.389942 26 C 11.804067 10.040027 9.744989 3.737116 4.831753 27 C 13.037238 11.342104 10.982281 4.876706 3.509237 28 C 13.209754 11.690746 11.193891 5.074624 2.595205 29 C 12.175867 10.803566 10.209456 4.229435 3.510142 30 C 10.849866 9.430164 8.869387 2.845910 4.832852 31 C 14.567801 13.096792 12.564558 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560893 16.157597 33 H 2.150605 3.228112 2.128866 7.340371 14.523683 34 H 5.852041 4.199240 4.459657 4.091564 11.162749 35 H 7.436438 6.922615 6.593590 5.452634 10.782392 36 H 6.025204 4.877261 4.034289 2.572557 9.729398 37 H 10.053645 8.034609 8.076669 3.349953 7.730829 38 H 11.848690 9.954039 9.787915 4.091138 5.633082 39 H 13.947643 12.179431 11.880916 5.839060 3.491421 40 H 12.490699 11.277771 10.588514 4.862318 3.493120 41 H 10.072699 8.805409 8.150408 2.479539 5.649043 42 H 3.933690 3.307773 2.068831 4.963553 12.162974 43 H 4.155319 2.793142 2.085136 5.137906 12.490932 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614093 1.517783 0.000000 15 C 4.654845 4.120645 2.693071 1.573475 0.000000 16 C 5.038193 5.037501 3.893092 2.590239 1.478393 17 C 5.759803 5.733900 4.989425 3.827473 2.450420 18 C 6.331692 5.873866 5.309216 4.374398 2.812932 19 C 5.818013 4.965208 4.518235 3.898668 2.437179 20 C 4.878533 3.906498 3.186189 2.687680 1.468870 21 C 5.475389 4.790921 2.598834 1.468531 1.585098 22 C 6.609712 6.175665 3.886448 2.620482 2.680348 23 C 8.506557 8.407142 6.088695 4.793842 4.887823 24 C 8.795545 8.379681 6.047587 4.835642 4.717443 25 C 10.194082 9.650846 7.331282 6.190363 5.944756 26 C 11.282934 10.868222 8.495773 7.333907 7.184824 27 C 12.573552 12.061125 9.705421 8.585063 8.351760 28 C 12.879489 12.170517 9.899594 8.852743 8.472449 29 C 11.946559 11.104286 8.927302 7.939533 7.458239 30 C 10.582900 9.801043 7.599506 6.570240 6.128361 31 C 14.275227 13.507097 11.260969 10.247775 9.827279 32 H 1.080222 3.136796 4.463229 4.872363 5.422546 33 H 3.150749 1.079561 2.876237 4.063197 4.429554 34 H 5.114300 5.456744 4.160454 2.759039 2.218838 35 H 7.388910 6.923230 6.350474 5.378562 3.808658 36 H 5.948077 4.887861 2.756670 2.177051 2.211846 37 H 9.280636 9.331259 7.031289 5.734902 5.865357 38 H 11.217274 10.980712 8.581504 7.387981 7.381965 39 H 13.426791 12.996866 10.610773 9.476783 9.301049 40 H 12.369675 11.384712 9.321358 8.419802 7.838529 41 H 9.905294 8.995779 6.904449 5.948993 5.399676 42 H 4.146001 2.666482 1.086265 2.176918 2.909633 43 H 3.904394 3.175222 1.092908 2.120221 3.563525 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777398 2.384524 1.351616 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639431 3.736318 4.063099 3.647036 2.644791 22 C 3.099919 4.140101 4.651099 4.587250 3.859702 23 C 4.749004 5.598085 6.322275 6.625510 6.125572 24 C 4.816314 5.540934 5.958091 6.140057 5.726263 25 C 6.051634 6.590464 6.814167 7.020177 6.768541 26 C 7.167234 7.706606 8.040019 8.342126 8.096229 27 C 8.355309 8.782835 8.981186 9.285559 9.141793 28 C 8.586393 8.895622 8.866486 9.092028 9.055686 29 C 7.689847 7.958161 7.780229 7.903410 7.898044 30 C 6.381974 6.755345 6.677897 6.777837 6.667296 31 C 9.942650 10.175480 10.060802 10.290249 10.328259 32 H 5.565079 6.211113 6.910000 6.552787 5.720048 33 H 5.519573 6.128559 6.022541 4.935766 3.927342 34 H 1.082042 2.111934 3.397449 3.859317 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478509 4.389698 4.380076 3.703754 2.710575 37 H 5.578364 6.372503 7.184013 7.592894 7.136261 38 H 7.267361 7.897181 8.411156 8.766357 8.440122 39 H 9.239937 9.677466 9.946903 10.301737 10.149768 40 H 8.149430 8.314309 7.949714 7.997483 8.087850 41 H 5.790779 6.124651 5.892550 5.867704 5.777388 42 H 4.306617 5.248785 5.273360 4.272656 2.967532 43 H 4.679049 5.877255 6.294618 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093680 4.721358 3.029046 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450846 6.309428 5.209881 4.270527 2.794738 29 C 6.491338 5.521349 4.950594 3.765263 2.421938 30 C 5.131749 4.136492 3.768433 2.486132 1.399973 31 C 8.829008 7.727455 6.621135 5.705849 4.230073 32 H 6.300758 7.323042 9.049690 9.458538 10.885539 33 H 5.007852 6.460134 8.795766 8.607203 9.783376 34 H 2.958767 3.073021 4.309329 4.679897 6.007656 35 H 4.901586 5.297792 6.720986 6.270010 6.935811 36 H 1.085128 2.129157 4.479519 3.911484 4.949068 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288571 4.840786 2.737958 2.738086 2.162528 39 H 8.220289 6.865579 5.071768 4.653483 3.404588 40 H 6.952183 6.157074 5.889964 4.632744 3.404698 41 H 4.482514 3.743049 4.034685 2.678467 2.147337 42 H 2.758338 4.153780 6.486898 6.217222 7.368761 43 H 3.079317 4.114850 6.092299 6.150194 7.438010 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916812 13.233450 13.607431 12.724186 11.350941 33 H 11.054343 12.178795 12.173452 11.038314 9.790414 34 H 6.978878 8.239921 8.644906 7.892729 6.566198 35 H 8.115155 8.935371 8.728442 7.651918 6.682219 36 H 6.252249 7.321428 7.322288 6.251629 4.964237 37 H 2.923186 4.253366 5.283248 5.303822 4.304281 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610642 9.731582 9.776950 8.708695 7.441643 43 H 8.506162 9.732181 10.013870 9.130708 7.814716 31 32 33 34 35 31 C 0.000000 32 H 15.015933 0.000000 33 H 13.462140 4.166288 0.000000 34 H 10.032576 5.508593 6.080878 0.000000 35 H 9.832811 7.932009 7.018447 4.190830 0.000000 36 H 8.640109 6.871123 4.871164 3.968228 5.152888 37 H 6.623091 9.745348 9.773926 5.012570 7.523074 38 H 4.583197 11.782327 11.260480 6.919308 8.556523 39 H 2.675307 14.049690 13.151015 9.044117 9.888412 40 H 2.676166 13.188641 11.224800 8.475700 7.744204 41 H 4.596527 10.717802 8.918665 6.129743 5.927804 42 H 11.084945 5.195143 2.573225 4.783077 6.261049 43 H 11.377332 4.811200 3.529830 4.756753 7.320698 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590233 2.280112 0.000000 39 H 8.311047 4.707122 2.454275 0.000000 40 H 6.582395 6.321485 4.956178 4.302434 0.000000 41 H 4.185680 4.775806 4.295743 4.955199 2.475998 42 H 2.492352 7.493152 8.823829 10.686765 8.987138 43 H 3.221966 6.970011 8.510234 10.583719 9.587338 41 42 43 41 H 0.000000 42 H 6.647908 0.000000 43 H 7.215562 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252959 0.0642917 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3159453818 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2818143648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000011 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2247 2164. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1915 70. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 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 0.000001647 -0.000000288 0.000000080 2 9 -0.000000232 -0.000002525 -0.000000214 3 9 -0.000001448 0.000001139 0.000000046 4 8 0.000001510 0.000000583 0.000000168 5 1 0.000001718 0.000000656 0.000000150 6 7 0.000000295 0.000001939 0.000000092 7 7 0.000001494 0.000001358 0.000000150 8 7 0.000000535 0.000001795 0.000000205 9 7 0.000000010 -0.000000047 -0.000000016 10 7 -0.000001719 -0.000001516 -0.000000213 11 6 0.000001195 0.000001372 0.000000244 12 6 -0.000000045 0.000002146 0.000000236 13 6 0.000000385 0.000001897 0.000000111 14 6 0.000000593 0.000000920 0.000000038 15 6 -0.000000373 0.000000132 0.000000031 16 6 0.000000147 -0.000000866 -0.000000032 17 6 -0.000000303 -0.000001642 -0.000000108 18 6 -0.000001590 -0.000001471 -0.000000225 19 6 -0.000001758 -0.000000392 -0.000000190 20 6 -0.000001054 0.000000172 -0.000000080 21 6 0.000000062 0.000000644 0.000000052 22 6 0.000000497 0.000000157 0.000000059 23 6 0.000001430 -0.000000697 0.000000041 24 6 0.000000494 -0.000000443 -0.000000008 25 6 0.000000028 -0.000000691 -0.000000027 26 6 0.000000562 -0.000001006 -0.000000045 27 6 0.000000132 -0.000001151 -0.000000063 28 6 -0.000000873 -0.000001127 -0.000000151 29 6 -0.000001450 -0.000000818 -0.000000088 30 6 -0.000000975 -0.000000591 -0.000000097 31 6 -0.000001338 -0.000001343 -0.000000247 32 1 0.000001729 0.000001115 0.000000176 33 1 -0.000000674 0.000002591 0.000000133 34 1 0.000000894 -0.000001013 -0.000000019 35 1 -0.000001979 -0.000001968 -0.000000285 36 1 -0.000000512 0.000001138 0.000000040 37 1 0.000001962 -0.000001095 0.000000070 38 1 0.000001342 -0.000001134 0.000000009 39 1 0.000000535 -0.000001499 -0.000000066 40 1 -0.000002189 -0.000000688 -0.000000197 41 1 -0.000001372 -0.000000300 -0.000000132 42 1 -0.000000304 0.000002184 0.000000130 43 1 0.000000992 0.000002372 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002591 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000045 Search for a local minimum. Step number 114 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 114 DE= -6.73D-11 DEPred=-1.89D-11 R= 3.56D+00 Trust test= 3.56D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00191 0.00222 0.00280 0.00974 0.01096 Eigenvalues --- 0.01252 0.01489 0.01512 0.01581 0.01807 Eigenvalues --- 0.01885 0.01925 0.01979 0.02059 0.02098 Eigenvalues --- 0.02098 0.02152 0.02159 0.02181 0.02201 Eigenvalues --- 0.02212 0.02215 0.02227 0.02262 0.02368 Eigenvalues --- 0.02464 0.02531 0.02545 0.02606 0.02741 Eigenvalues --- 0.02797 0.03336 0.04962 0.05306 0.05443 Eigenvalues --- 0.05761 0.05943 0.06557 0.07140 0.07349 Eigenvalues --- 0.07818 0.08233 0.09111 0.10165 0.12174 Eigenvalues --- 0.12998 0.14779 0.15745 0.15886 0.15953 Eigenvalues --- 0.16001 0.16004 0.16011 0.16041 0.16120 Eigenvalues --- 0.16876 0.17818 0.18840 0.20240 0.20821 Eigenvalues --- 0.22005 0.22435 0.22818 0.22971 0.23830 Eigenvalues --- 0.23952 0.24427 0.24543 0.24782 0.24965 Eigenvalues --- 0.25027 0.25352 0.25725 0.26017 0.27740 Eigenvalues --- 0.28702 0.29837 0.30304 0.30795 0.32238 Eigenvalues --- 0.33211 0.33458 0.34368 0.34754 0.34979 Eigenvalues --- 0.35102 0.35175 0.35251 0.35344 0.35414 Eigenvalues --- 0.35420 0.35451 0.35618 0.35729 0.35796 Eigenvalues --- 0.35999 0.36202 0.36882 0.40564 0.41475 Eigenvalues --- 0.42353 0.42536 0.43315 0.45836 0.46640 Eigenvalues --- 0.46773 0.47842 0.48197 0.48919 0.50550 Eigenvalues --- 0.50822 0.51094 0.52152 0.52688 0.53341 Eigenvalues --- 0.55191 0.56533 0.56971 0.58278 0.61444 Eigenvalues --- 0.64832 0.68900 1.28557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-4.49002249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60154 0.39846 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 -0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 -0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 0.00000 -0.00000 2.74567 R13 2.45961 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0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.008673D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708115 5.250735 7.303206 2 9 0 -1.091596 8.017509 3.885236 3 9 0 3.926338 9.708370 4.030374 4 8 0 3.114430 5.636635 4.849330 5 1 0 3.289027 5.419104 3.911992 6 7 0 5.231345 7.470073 0.931281 7 7 0 4.367609 6.040631 2.442210 8 7 0 4.965558 7.083312 3.066979 9 7 0 2.060526 7.508350 8.471414 10 7 0 -0.517474 9.401941 15.385863 11 6 0 4.550975 6.321910 1.164590 12 6 0 5.469509 7.922530 2.151276 13 6 0 4.957405 7.164343 4.517642 14 6 0 3.556738 6.923824 5.050509 15 6 0 2.444229 8.031710 4.946891 16 6 0 1.085427 7.559556 4.605753 17 6 0 0.142493 8.435628 4.209719 18 6 0 0.383095 9.855039 4.363979 19 6 0 1.672061 10.260690 4.334316 20 6 0 2.684701 9.396685 4.460480 21 6 0 3.107307 7.546319 6.302346 22 6 0 2.326275 6.878721 7.363700 23 6 0 1.051727 5.472443 8.871416 24 6 0 1.337753 6.723948 9.342315 25 6 0 0.940414 7.282701 10.649318 26 6 0 0.404822 6.470867 11.657055 27 6 0 0.026009 7.010875 12.875449 28 6 0 0.185207 8.382424 13.105093 29 6 0 0.725772 9.203167 12.109291 30 6 0 1.098989 8.652061 10.893516 31 6 0 -0.203379 8.946374 14.366501 32 1 0 4.181028 5.675217 0.382409 33 1 0 5.988431 8.832192 2.413359 34 1 0 0.853045 6.506343 4.692671 35 1 0 -0.451538 10.488798 4.658570 36 1 0 3.749355 8.320813 6.709085 37 1 0 0.490888 4.681432 9.347177 38 1 0 0.289946 5.404106 11.500377 39 1 0 -0.386435 6.375168 13.650497 40 1 0 0.849678 10.264952 12.289415 41 1 0 1.518066 9.281384 10.117682 42 1 0 5.348611 8.135686 4.806474 43 1 0 5.602515 6.381429 4.924245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213055 0.000000 3 F 5.958393 5.297145 0.000000 4 O 2.854496 4.928356 4.231892 0.000000 5 H 3.745393 5.093357 4.337970 0.977960 0.000000 6 N 7.611836 7.000366 4.039479 4.816008 4.106545 7 N 5.596975 5.982750 4.021106 2.743701 1.926108 8 N 5.649326 6.183153 2.983125 2.948953 2.508862 9 N 2.566268 5.588215 5.295676 4.211120 5.163574 10 N 9.354951 11.597875 12.197889 11.763792 12.728007 11 C 6.849225 6.489652 4.480067 4.013798 3.155280 12 C 6.915848 6.787027 3.016887 4.248672 3.757894 13 C 4.688192 6.141518 2.787938 2.416706 2.489208 14 C 3.360249 4.915386 2.988474 1.375851 1.905801 15 C 3.718589 3.691798 2.418231 2.488991 2.934351 16 C 3.604809 2.338439 3.608218 2.806030 3.149396 17 C 4.707906 1.342792 3.996188 4.132296 4.369066 18 C 5.620885 2.404252 3.561935 5.048831 5.322242 19 C 5.823680 3.587664 2.340770 4.871093 5.121903 20 C 5.120909 4.061213 1.350482 3.804451 4.060444 21 C 2.868652 4.867775 3.241471 2.399626 3.204975 22 C 1.742446 5.007834 4.655983 2.913078 3.869324 23 C 1.714434 5.994430 7.045720 4.523150 5.440979 24 C 2.542732 6.111853 6.619989 4.952347 5.915953 25 C 3.989325 7.100832 7.655719 6.409036 7.374316 26 C 4.705666 8.064276 9.002709 7.374486 8.331317 27 C 6.080910 9.115168 10.036155 8.708931 9.670812 28 C 6.766728 9.314997 9.904783 9.180268 10.145348 29 C 6.299617 8.505510 8.704468 8.434031 9.385368 30 C 4.983008 7.370028 7.497493 7.048899 7.999372 31 C 8.197663 10.559765 11.156645 10.608429 11.573042 32 H 7.361584 6.749570 5.444156 4.592658 3.649550 33 H 7.420144 7.277150 2.763087 4.940184 4.602374 34 H 3.020363 2.591757 4.487399 2.427920 2.779489 35 H 6.252640 2.667394 4.491047 6.024617 6.344369 36 H 3.734303 5.612568 3.021941 3.326655 4.056544 37 H 2.446133 6.592911 8.083366 5.293960 6.157514 38 H 4.432942 8.168777 9.356868 7.229675 8.159553 39 H 6.777875 9.927480 11.056989 9.500633 10.452826 40 H 7.123311 8.913460 8.831046 9.050153 9.980675 41 H 4.919708 6.873944 6.560291 6.602130 7.520912 42 H 5.273502 6.506836 2.257991 3.352411 3.524458 43 H 4.701518 6.969033 3.831071 2.598249 2.702397 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179803 6.620282 6.150430 0.000000 10 N 15.675331 14.237296 13.681907 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408452 12 C 1.322811 2.200085 1.340435 7.192834 14.600922 13 C 3.609778 2.432695 1.452947 4.913508 12.373333 14 C 4.480038 2.870674 2.438155 3.779274 11.382434 15 C 4.920222 3.733258 3.284909 3.583769 10.937155 16 C 5.540613 4.214353 4.201196 3.987076 11.053255 17 C 6.129997 5.168336 5.137758 4.764529 11.237238 18 C 6.401329 5.841170 5.510322 5.019138 11.067892 19 C 5.660096 5.353031 4.748578 4.984161 11.299036 20 C 4.759462 4.262475 3.534947 4.476940 11.384988 21 C 5.776305 4.330833 3.759664 2.408744 9.954529 22 C 7.082736 5.393562 5.046730 1.301571 8.877423 23 C 9.192687 7.256212 7.183625 2.307076 7.767970 24 C 9.298508 7.566928 7.257406 1.377009 6.865711 25 C 10.624850 8.980257 8.586815 2.459437 5.389942 26 C 11.804066 10.040027 9.744989 3.737116 4.831753 27 C 13.037237 11.342105 10.982280 4.876706 3.509237 28 C 13.209754 11.690747 11.193890 5.074624 2.595205 29 C 12.175867 10.803568 10.209455 4.229435 3.510142 30 C 10.849866 9.430165 8.869386 2.845910 4.832852 31 C 14.567801 13.096793 12.564557 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560895 16.157600 33 H 2.150605 3.228112 2.128866 7.340369 14.523680 34 H 5.852038 4.199241 4.459656 4.091568 11.162758 35 H 7.436434 6.922617 6.593590 5.452642 10.782412 36 H 6.025203 4.877262 4.034289 2.572556 9.729396 37 H 10.053644 8.034610 8.076669 3.349953 7.730829 38 H 11.848690 9.954039 9.787915 4.091138 5.633082 39 H 13.947643 12.179431 11.880915 5.839060 3.491421 40 H 12.490699 11.277773 10.588513 4.862317 3.493120 41 H 10.072699 8.805411 8.150407 2.479539 5.649043 42 H 3.933689 3.307773 2.068831 4.963551 12.162970 43 H 4.155319 2.793140 2.085136 5.137903 12.490925 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614092 1.517783 0.000000 15 C 4.654847 4.120644 2.693071 1.573476 0.000000 16 C 5.038193 5.037498 3.893092 2.590239 1.478393 17 C 5.759802 5.733895 4.989424 3.827472 2.450420 18 C 6.331692 5.873862 5.309215 4.374398 2.812932 19 C 5.818014 4.965205 4.518235 3.898668 2.437179 20 C 4.878536 3.906496 3.186189 2.687680 1.468870 21 C 5.475390 4.790920 2.598834 1.468531 1.585098 22 C 6.609713 6.175664 3.886447 2.620482 2.680348 23 C 8.506557 8.407141 6.088695 4.793842 4.887823 24 C 8.795545 8.379680 6.047586 4.835642 4.717444 25 C 10.194083 9.650844 7.331280 6.190363 5.944758 26 C 11.282934 10.868220 8.495772 7.333907 7.184825 27 C 12.573552 12.061123 9.705419 8.585063 8.351762 28 C 12.879490 12.170516 9.899591 8.852742 8.472452 29 C 11.946561 11.104285 8.927299 7.939532 7.458243 30 C 10.582902 9.801041 7.599503 6.570240 6.128365 31 C 14.275228 13.507095 11.260966 10.247774 9.827283 32 H 1.080222 3.136796 4.463229 4.872363 5.422548 33 H 3.150749 1.079561 2.876237 4.063195 4.429551 34 H 5.114299 5.456740 4.160453 2.759039 2.218838 35 H 7.388910 6.923226 6.350474 5.378562 3.808658 36 H 5.948078 4.887860 2.756670 2.177051 2.211846 37 H 9.280636 9.331258 7.031289 5.734903 5.865358 38 H 11.217274 10.980711 8.581503 7.387981 7.381966 39 H 13.426792 12.996865 10.610771 9.476783 9.301051 40 H 12.369677 11.384710 9.321354 8.419801 7.838534 41 H 9.905296 8.995778 6.904446 5.948993 5.399680 42 H 4.146001 2.666482 1.086265 2.176918 2.909633 43 H 3.904393 3.175223 1.092908 2.120221 3.563525 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777398 2.384524 1.351616 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639432 3.736319 4.063100 3.647037 2.644791 22 C 3.099921 4.140104 4.651102 4.587252 3.859702 23 C 4.749006 5.598089 6.322279 6.625512 6.125573 24 C 4.816319 5.540942 5.958098 6.140062 5.726264 25 C 6.051640 6.590475 6.814177 7.020184 6.768543 26 C 7.167240 7.706615 8.040028 8.342132 8.096231 27 C 8.355315 8.782846 8.981197 9.285566 9.141796 28 C 8.586401 8.895636 8.866500 9.092038 9.055690 29 C 7.689857 7.958177 7.780246 7.903421 7.898048 30 C 6.381983 6.755359 6.677912 6.777847 6.667301 31 C 9.942659 10.175496 10.060818 10.290259 10.328264 32 H 5.565080 6.211113 6.910001 6.552789 5.720051 33 H 5.519568 6.128553 6.022535 4.935760 3.927338 34 H 1.082042 2.111934 3.397449 3.859317 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478509 4.389700 4.380077 3.703755 2.710574 37 H 5.578366 6.372507 7.184016 7.592895 7.136262 38 H 7.267365 7.897187 8.411162 8.766361 8.440124 39 H 9.239943 9.677476 9.946913 10.301743 10.149771 40 H 8.149441 8.314326 7.949733 7.997495 8.087856 41 H 5.790789 6.124667 5.892566 5.867715 5.777393 42 H 4.306617 5.248785 5.273360 4.272656 2.967532 43 H 4.679049 5.877254 6.294618 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093680 4.721358 3.029046 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450846 6.309428 5.209881 4.270527 2.794738 29 C 6.491338 5.521349 4.950594 3.765263 2.421938 30 C 5.131749 4.136492 3.768433 2.486132 1.399973 31 C 8.829008 7.727455 6.621136 5.705849 4.230073 32 H 6.300759 7.323043 9.049691 9.458539 10.885541 33 H 5.007850 6.460132 8.795764 8.607201 9.783374 34 H 2.958767 3.073023 4.309332 4.679902 6.007663 35 H 4.901587 5.297795 6.720989 6.270018 6.935823 36 H 1.085128 2.129157 4.479519 3.911483 4.949067 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288571 4.840787 2.737958 2.738086 2.162528 39 H 8.220289 6.865579 5.071768 4.653483 3.404588 40 H 6.952182 6.157074 5.889964 4.632744 3.404698 41 H 4.482514 3.743049 4.034686 2.678467 2.147337 42 H 2.758338 4.153779 6.486898 6.217221 7.368759 43 H 3.079317 4.114850 6.092298 6.150191 7.438006 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916813 13.233451 13.607434 12.724190 11.350944 33 H 11.054341 12.178793 12.173449 11.038310 9.790411 34 H 6.978883 8.239928 8.644914 7.892739 6.566207 35 H 8.115166 8.935385 8.728459 7.651938 6.682236 36 H 6.252248 7.321427 7.322286 6.251626 4.964235 37 H 2.923186 4.253366 5.283248 5.303822 4.304282 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610641 9.731580 9.776947 8.708691 7.441640 43 H 8.506159 9.732177 10.013864 9.130702 7.814711 31 32 33 34 35 31 C 0.000000 32 H 15.015936 0.000000 33 H 13.462137 4.166288 0.000000 34 H 10.032586 5.508593 6.080874 0.000000 35 H 9.832831 7.932011 7.018441 4.190829 0.000000 36 H 8.640107 6.871124 4.871163 3.968229 5.152889 37 H 6.623092 9.745348 9.773925 5.012573 7.523078 38 H 4.583197 11.782328 11.260479 6.919312 8.556530 39 H 2.675307 14.049691 13.151013 9.044123 9.888424 40 H 2.676166 13.188644 11.224796 8.475711 7.744227 41 H 4.596527 10.717806 8.918662 6.129752 5.927824 42 H 11.084941 5.195143 2.573225 4.783077 6.261049 43 H 11.377326 4.811199 3.529832 4.756753 7.320698 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590233 2.280111 0.000000 39 H 8.311047 4.707122 2.454275 0.000000 40 H 6.582392 6.321486 4.956178 4.302434 0.000000 41 H 4.185676 4.775807 4.295743 4.955199 2.475998 42 H 2.492352 7.493152 8.823829 10.686764 8.987133 43 H 3.221966 6.970010 8.510233 10.583716 9.587331 41 42 43 41 H 0.000000 42 H 6.647905 0.000000 43 H 7.215557 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252956 0.0642916 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3156931214 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2815621111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2140. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2704 2504. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2140. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1953 1830. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001682 -0.000000301 0.000000092 2 9 -0.000000277 -0.000002510 -0.000000205 3 9 -0.000001479 0.000001131 0.000000005 4 8 0.000001521 0.000000602 0.000000123 5 1 0.000001717 0.000000654 0.000000183 6 7 0.000000357 0.000001930 0.000000065 7 7 0.000001396 0.000001440 0.000000174 8 7 0.000000554 0.000001753 0.000000209 9 7 -0.000000029 -0.000000020 -0.000000044 10 7 -0.000001754 -0.000001495 -0.000000224 11 6 0.000001156 0.000001397 0.000000239 12 6 -0.000000009 0.000002123 0.000000220 13 6 0.000000449 0.000001913 0.000000107 14 6 0.000000527 0.000000897 0.000000086 15 6 -0.000000357 0.000000125 -0.000000116 16 6 0.000000183 -0.000000856 -0.000000035 17 6 -0.000000276 -0.000001684 -0.000000040 18 6 -0.000001653 -0.000001491 -0.000000185 19 6 -0.000001745 -0.000000217 -0.000000180 20 6 -0.000000983 0.000000002 -0.000000050 21 6 0.000000084 0.000000656 0.000000054 22 6 0.000000507 0.000000162 0.000000079 23 6 0.000001422 -0.000000726 0.000000044 24 6 0.000000525 -0.000000436 0.000000006 25 6 0.000000035 -0.000000706 -0.000000025 26 6 0.000000591 -0.000001033 -0.000000033 27 6 0.000000126 -0.000001212 -0.000000064 28 6 -0.000000886 -0.000001104 -0.000000149 29 6 -0.000001450 -0.000000781 -0.000000137 30 6 -0.000000980 -0.000000562 -0.000000095 31 6 -0.000001326 -0.000001358 -0.000000225 32 1 0.000001699 0.000001134 0.000000185 33 1 -0.000000655 0.000002559 0.000000133 34 1 0.000000900 -0.000000984 -0.000000012 35 1 -0.000001980 -0.000001979 -0.000000295 36 1 -0.000000524 0.000001120 0.000000048 37 1 0.000001957 -0.000001089 0.000000070 38 1 0.000001356 -0.000001125 0.000000019 39 1 0.000000540 -0.000001501 -0.000000065 40 1 -0.000002210 -0.000000685 -0.000000206 41 1 -0.000001383 -0.000000302 -0.000000126 42 1 -0.000000301 0.000002176 0.000000133 43 1 0.000000970 0.000002383 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002559 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000038 Search for a local minimum. Step number 115 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 115 DE= 3.46D-11 DEPred=-5.01D-12 R=-6.90D+00 Trust test=-6.90D+00 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00170 0.00246 0.00345 0.00945 0.01106 Eigenvalues --- 0.01251 0.01492 0.01528 0.01583 0.01809 Eigenvalues --- 0.01885 0.01929 0.01976 0.02056 0.02098 Eigenvalues --- 0.02109 0.02153 0.02159 0.02172 0.02198 Eigenvalues --- 0.02207 0.02213 0.02227 0.02261 0.02366 Eigenvalues --- 0.02466 0.02536 0.02554 0.02601 0.02750 Eigenvalues --- 0.02832 0.03340 0.04904 0.05290 0.05435 Eigenvalues --- 0.05706 0.05930 0.06539 0.07137 0.07345 Eigenvalues --- 0.07663 0.08240 0.09079 0.10084 0.12169 Eigenvalues --- 0.13095 0.14705 0.15729 0.15879 0.15952 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16120 Eigenvalues --- 0.16745 0.17829 0.18896 0.20212 0.20827 Eigenvalues --- 0.22011 0.22275 0.22838 0.22968 0.23866 Eigenvalues --- 0.23955 0.24437 0.24558 0.24792 0.24968 Eigenvalues --- 0.25026 0.25382 0.25742 0.26017 0.27927 Eigenvalues --- 0.28968 0.29900 0.30469 0.30818 0.32314 Eigenvalues --- 0.33199 0.33591 0.34352 0.34750 0.34981 Eigenvalues --- 0.35089 0.35165 0.35254 0.35345 0.35420 Eigenvalues --- 0.35425 0.35454 0.35626 0.35713 0.35799 Eigenvalues --- 0.36000 0.36200 0.36920 0.40608 0.41364 Eigenvalues --- 0.42352 0.42547 0.44081 0.45832 0.46613 Eigenvalues --- 0.46742 0.47856 0.48292 0.48969 0.50623 Eigenvalues --- 0.50780 0.51071 0.52175 0.52657 0.53265 Eigenvalues --- 0.55308 0.56425 0.56953 0.58276 0.61433 Eigenvalues --- 0.64824 0.68329 1.28527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.63755216D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69726892D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 -0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 -0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73614 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55418 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64390 R44 2.71239 -0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86591 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27740 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 0.00000 0.00000 0.00000 0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00623 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00737 -0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A26 2.02659 -0.00000 0.00000 -0.00000 -0.00000 2.02659 A27 2.16561 -0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A30 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A31 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 0.00000 0.00000 2.10188 A34 2.10833 0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 -0.00000 0.00000 -0.00000 -0.00000 2.07570 A36 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A37 2.03795 0.00000 0.00000 0.00000 0.00000 2.03795 A38 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 -0.00000 0.00000 -0.00000 -0.00000 2.16806 A40 2.12496 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A41 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 -0.00000 0.00000 -0.00000 -0.00000 2.11427 A43 2.10334 0.00000 0.00000 0.00000 0.00000 2.10335 A44 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13129 -0.00000 0.00000 -0.00000 -0.00000 2.13129 A47 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19551 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24875 0.00000 0.00000 -0.00000 -0.00000 2.24875 A55 1.99692 0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 0.00000 0.00000 -0.00000 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2.44633 0.00000 0.00000 0.00000 0.00000 2.44633 D42 -0.10411 -0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07994 -0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 -0.00000 0.00000 -0.00000 -0.00000 -2.39600 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88749 -0.00000 0.00000 0.00000 0.00000 -2.88749 D48 0.27080 0.00000 0.00000 0.00000 0.00000 0.27080 D49 -0.26608 -0.00000 0.00000 0.00000 0.00000 -0.26608 D50 2.89220 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29319 -0.00000 0.00000 0.00000 0.00000 2.29319 D52 -0.83171 -0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04289 0.00000 0.00000 -0.00001 -0.00001 0.04288 D54 3.07870 0.00000 0.00000 -0.00000 -0.00000 3.07869 D55 -2.52964 -0.00000 0.00000 -0.00001 -0.00001 -2.52964 D56 0.50618 -0.00000 0.00000 -0.00000 -0.00000 0.50617 D57 1.20083 0.00000 0.00000 -0.00001 -0.00001 1.20082 D58 -2.04654 0.00000 0.00000 -0.00000 -0.00000 -2.04655 D59 -0.22919 0.00000 0.00000 -0.00000 -0.00000 -0.22919 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13068 0.00000 0.00000 -0.00000 -0.00000 3.13068 D64 -0.20536 0.00000 0.00000 -0.00000 -0.00000 -0.20536 D65 -0.02780 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48988 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69895 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78064 0.00000 0.00000 0.00001 0.00001 2.78065 D74 -0.25188 0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06322 0.00000 0.00000 0.00002 0.00002 -0.06320 D76 3.06197 0.00000 0.00000 0.00002 0.00002 3.06199 D77 1.27098 0.00000 0.00000 0.00002 0.00002 1.27100 D78 -1.88702 0.00000 0.00000 0.00002 0.00002 -1.88700 D79 -2.67951 0.00000 0.00000 0.00002 0.00002 -2.67949 D80 0.44568 0.00000 0.00000 0.00002 0.00002 0.44570 D81 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D82 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D83 -3.12179 0.00000 0.00000 0.00000 0.00000 -3.12178 D84 0.00988 -0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95344 0.00000 0.00000 0.00002 0.00002 -2.95342 D86 0.18856 0.00000 0.00000 0.00002 0.00002 0.18858 D87 0.19850 0.00000 0.00000 0.00002 0.00002 0.19851 D88 -2.94269 0.00000 0.00000 0.00002 0.00002 -2.94267 D89 -3.13236 0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02159 0.00000 0.00000 0.00000 0.00000 0.02159 D91 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D94 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00686 -0.00000 0.00000 -0.00000 -0.00000 -0.00686 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00479 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 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 0.000028 0.000004 NO Predicted change in Energy=-8.811275D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708149 5.250719 7.303218 2 9 0 -1.091591 8.017535 3.885280 3 9 0 3.926358 9.708366 4.030390 4 8 0 3.114428 5.636630 4.849324 5 1 0 3.289019 5.419102 3.911984 6 7 0 5.231312 7.470081 0.931266 7 7 0 4.367592 6.040629 2.442196 8 7 0 4.965548 7.083306 3.066965 9 7 0 2.060541 7.508343 8.471416 10 7 0 -0.517531 9.401957 15.385832 11 6 0 4.550944 6.321917 1.164576 12 6 0 5.469490 7.922529 2.151262 13 6 0 4.957410 7.164329 4.517628 14 6 0 3.556746 6.923815 5.050507 15 6 0 2.444243 8.031711 4.946905 16 6 0 1.085436 7.559566 4.605778 17 6 0 0.142505 8.435645 4.209753 18 6 0 0.383117 9.855054 4.364014 19 6 0 1.672086 10.260698 4.334343 20 6 0 2.684720 9.396686 4.460498 21 6 0 3.107330 7.546307 6.302351 22 6 0 2.326299 6.878709 7.363706 23 6 0 1.051753 5.472430 8.871424 24 6 0 1.337770 6.723940 9.342317 25 6 0 0.940418 7.282698 10.649314 26 6 0 0.404844 6.470862 11.657059 27 6 0 0.026016 7.010876 12.875447 28 6 0 0.185181 8.382431 13.105075 29 6 0 0.725729 9.203175 12.109266 30 6 0 1.098961 8.652064 10.893497 31 6 0 -0.203422 8.946386 14.366476 32 1 0 4.180988 5.675229 0.382394 33 1 0 5.988415 8.832189 2.413345 34 1 0 0.853047 6.506355 4.692697 35 1 0 -0.451511 10.488819 4.658609 36 1 0 3.749387 8.320793 6.709088 37 1 0 0.490916 4.681420 9.347186 38 1 0 0.289994 5.404098 11.500393 39 1 0 -0.386415 6.375168 13.650501 40 1 0 0.849609 10.264965 12.289377 41 1 0 1.518024 9.281389 10.117657 42 1 0 5.348624 8.135668 4.806462 43 1 0 5.602519 6.381408 4.924221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213071 0.000000 3 F 5.958394 5.297148 0.000000 4 O 2.854495 4.928354 4.231892 0.000000 5 H 3.745393 5.093359 4.337973 0.977960 0.000000 6 N 7.611833 7.000357 4.039480 4.816006 4.106543 7 N 5.596974 5.982752 4.021112 2.743701 1.926108 8 N 5.649323 6.183151 2.983127 2.948952 2.508860 9 N 2.566268 5.588188 5.295666 4.211121 5.163575 10 N 9.354950 11.597796 12.197872 11.763793 12.728007 11 C 6.849224 6.489649 4.480071 4.013796 3.155278 12 C 6.915844 6.787019 3.016885 4.248669 3.757891 13 C 4.688187 6.141517 2.787937 2.416706 2.489207 14 C 3.360248 4.915385 2.988473 1.375851 1.905801 15 C 3.718596 3.691797 2.418230 2.488992 2.934354 16 C 3.604819 2.338439 3.608219 2.806030 3.149400 17 C 4.707920 1.342792 3.996190 4.132295 4.369068 18 C 5.620901 2.404252 3.561935 5.048830 5.322244 19 C 5.823694 3.587666 2.340769 4.871095 5.121906 20 C 5.120916 4.061213 1.350482 3.804451 4.060446 21 C 2.868652 4.867774 3.241468 2.399626 3.204975 22 C 1.742446 5.007828 4.655980 2.913079 3.869324 23 C 1.714434 5.994424 7.045716 4.523150 5.440979 24 C 2.542732 6.111827 6.619981 4.952348 5.915953 25 C 3.989325 7.100789 7.655707 6.409037 7.374316 26 C 4.705666 8.064246 9.002698 7.374487 8.331318 27 C 6.080910 9.115125 10.036142 8.708932 9.670812 28 C 6.766728 9.314930 9.904767 9.180269 10.145347 29 C 6.299616 8.505430 8.704451 8.434032 9.385366 30 C 4.983007 7.369956 7.497478 7.048899 7.999371 31 C 8.197663 10.559691 11.156628 10.608430 11.573041 32 H 7.361585 6.749569 5.444162 4.592657 3.649549 33 H 7.420138 7.277138 2.763078 4.940181 4.602371 34 H 3.020370 2.591757 4.487401 2.427920 2.779495 35 H 6.252661 2.667393 4.491046 6.024618 6.344371 36 H 3.734300 5.612568 3.021936 3.326655 4.056544 37 H 2.446133 6.592906 8.083363 5.293960 6.157514 38 H 4.432942 8.168769 9.356859 7.229677 8.159555 39 H 6.777875 9.927446 11.056977 9.500635 10.452827 40 H 7.123309 8.913363 8.831027 9.050154 9.980673 41 H 4.919707 6.873859 6.560274 6.602129 7.520909 42 H 5.273497 6.506835 2.257988 3.352411 3.524456 43 H 4.701510 6.969032 3.831070 2.598250 2.702395 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179799 6.620284 6.150432 0.000000 10 N 15.675325 14.237298 13.681914 7.618490 0.000000 11 C 1.354849 1.321005 2.090621 7.810226 15.408446 12 C 1.322811 2.200085 1.340435 7.192832 14.600924 13 C 3.609778 2.432695 1.452947 4.913515 12.373351 14 C 4.480036 2.870675 2.438155 3.779274 11.382436 15 C 4.920217 3.733262 3.284909 3.583758 10.937133 16 C 5.540608 4.214357 4.201195 3.987055 11.053211 17 C 6.129988 5.168339 5.137756 4.764506 11.237177 18 C 6.401317 5.841170 5.510318 5.019119 11.067834 19 C 5.660086 5.353033 4.748575 4.984148 11.298994 20 C 4.759456 4.262478 3.534945 4.476929 11.384962 21 C 5.776302 4.330834 3.759663 2.408745 9.954531 22 C 7.082733 5.393563 5.046730 1.301571 8.877424 23 C 9.192684 7.256212 7.183624 2.307076 7.767969 24 C 9.298504 7.566928 7.257407 1.377009 6.865711 25 C 10.624845 8.980258 8.586818 2.459438 5.389942 26 C 11.804062 10.040029 9.744990 3.737115 4.831753 27 C 13.037233 11.342107 10.982283 4.876706 3.509237 28 C 13.209748 11.690748 11.193895 5.074624 2.595205 29 C 12.175860 10.803569 10.209462 4.229437 3.510142 30 C 10.849860 9.430166 8.869391 2.845912 4.832852 31 C 14.567796 13.096795 12.564564 6.476514 1.159869 32 H 2.150799 2.100267 3.131315 8.560891 16.157590 33 H 2.150605 3.228112 2.128866 7.340366 14.523683 34 H 5.852037 4.199248 4.459657 4.091544 11.162712 35 H 7.436420 6.922617 6.593586 5.452626 10.782344 36 H 6.025201 4.877263 4.034289 2.572562 9.729408 37 H 10.053641 8.034610 8.076668 3.349953 7.730827 38 H 11.848686 9.954040 9.787914 4.091136 5.633082 39 H 13.947639 12.179433 11.880918 5.839059 3.491420 40 H 12.490692 11.277774 10.588522 4.862320 3.493120 41 H 10.072692 8.805411 8.150414 2.479542 5.649043 42 H 3.933689 3.307773 2.068831 4.963558 12.162990 43 H 4.155321 2.793138 2.085136 5.137916 12.490958 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614090 1.517783 0.000000 15 C 4.654847 4.120638 2.693072 1.573477 0.000000 16 C 5.038194 5.037492 3.893092 2.590239 1.478392 17 C 5.759799 5.733886 4.989423 3.827472 2.450419 18 C 6.331686 5.873851 5.309214 4.374398 2.812932 19 C 5.818011 4.965195 4.518236 3.898670 2.437180 20 C 4.878535 3.906489 3.186189 2.687681 1.468869 21 C 5.475389 4.790917 2.598833 1.468531 1.585098 22 C 6.609711 6.175661 3.886449 2.620482 2.680346 23 C 8.506555 8.407138 6.088695 4.793841 4.887821 24 C 8.795542 8.379678 6.047591 4.835642 4.717436 25 C 10.194080 9.650843 7.331289 6.190364 5.944744 26 C 11.282932 10.868218 8.495777 7.333907 7.184816 27 C 12.573550 12.061122 9.705428 8.585064 8.351749 28 C 12.879485 12.170516 9.899605 8.852744 8.472433 29 C 11.946554 11.104286 8.927316 7.939535 7.458219 30 C 10.582896 9.801042 7.599519 6.570242 6.128343 31 C 14.275223 13.507097 11.260981 10.247776 9.827262 32 H 1.080222 3.136797 4.463229 4.872363 5.422549 33 H 3.150749 1.079561 2.876237 4.063192 4.429542 34 H 5.114303 5.456738 4.160453 2.759038 2.218837 35 H 7.388903 6.923213 6.350474 5.378564 3.808659 36 H 5.948077 4.887857 2.756669 2.177051 2.211846 37 H 9.280634 9.331255 7.031289 5.734902 5.865357 38 H 11.217273 10.980707 8.581503 7.387979 7.381961 39 H 13.426790 12.996863 10.610778 9.476784 9.301040 40 H 12.369669 11.384712 9.321376 8.419804 7.838506 41 H 9.905289 8.995779 6.904465 5.948995 5.399653 42 H 4.146001 2.666482 1.086265 2.176918 2.909632 43 H 3.904393 3.175225 1.092908 2.120222 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337110 0.000000 21 C 2.639430 3.736319 4.063103 3.647041 2.644792 22 C 3.099915 4.140100 4.651102 4.587254 3.859701 23 C 4.749001 5.598085 6.322280 6.625514 6.125572 24 C 4.816300 5.540921 5.958082 6.140052 5.726255 25 C 6.051612 6.590440 6.814147 7.020163 6.768528 26 C 7.167220 7.706592 8.040009 8.342119 8.096220 27 C 8.355289 8.782812 8.981167 9.285546 9.141781 28 C 8.586362 8.895584 8.866451 9.092003 9.055668 29 C 7.689809 7.958112 7.780184 7.903377 7.898021 30 C 6.381939 6.755300 6.677857 6.777808 6.667276 31 C 9.942617 10.175438 10.060763 10.290221 10.328239 32 H 5.565082 6.211112 6.909997 6.552787 5.720051 33 H 5.519559 6.128539 6.022519 4.935744 3.927326 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478507 4.389700 4.380081 3.703759 2.710575 37 H 5.578362 6.372504 7.184019 7.592899 7.136261 38 H 7.267358 7.897181 8.411159 8.766358 8.440118 39 H 9.239922 9.677450 9.946891 10.301727 10.149758 40 H 8.149386 8.314249 7.949656 7.997441 8.087823 41 H 5.790735 6.124595 5.892497 5.867666 5.777363 42 H 4.306616 5.248783 5.273359 4.272656 2.967531 43 H 4.679049 5.877253 6.294618 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612344 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093679 4.721357 3.029046 2.508472 1.400524 27 C 7.279202 5.973948 4.410346 3.779687 2.421918 28 C 7.450847 6.309428 5.209880 4.270527 2.794738 29 C 6.491340 5.521350 4.950592 3.765263 2.421938 30 C 5.131751 4.136493 3.768432 2.486132 1.399973 31 C 8.829010 7.727455 6.621135 5.705848 4.230073 32 H 6.300758 7.323042 9.049689 9.458536 10.885536 33 H 5.007845 6.460128 8.795760 8.607199 9.783373 34 H 2.958763 3.073013 4.309321 4.679879 6.007631 35 H 4.901593 5.297799 6.720994 6.270004 6.935793 36 H 1.085128 2.129158 4.479520 3.911487 4.949074 37 H 4.931959 3.482944 1.080086 2.211125 2.943507 38 H 6.288568 4.840785 2.737960 2.738085 2.162528 39 H 8.220288 6.865578 5.071769 4.653483 3.404588 40 H 6.952186 6.157075 5.889962 4.632744 3.404698 41 H 4.482518 3.743050 4.034683 2.678467 2.147336 42 H 2.758338 4.153780 6.486898 6.217227 7.368769 43 H 3.079318 4.114853 6.092300 6.150202 7.438024 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916810 13.233447 13.607425 12.724179 11.350934 33 H 11.054338 12.178791 12.173451 11.038314 9.790413 34 H 6.978860 8.239898 8.644872 7.892689 6.566161 35 H 8.115148 8.935354 8.728404 7.651866 6.682175 36 H 6.252250 7.321431 7.322296 6.251642 4.964250 37 H 2.923188 4.253366 5.283246 5.303819 4.304278 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146872 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610646 9.731589 9.776964 8.708712 7.441659 43 H 8.506171 9.732195 10.013891 9.130735 7.814740 31 32 33 34 35 31 C 0.000000 32 H 15.015926 0.000000 33 H 13.462140 4.166288 0.000000 34 H 10.032541 5.508599 6.080868 0.000000 35 H 9.832768 7.932005 7.018424 4.190829 0.000000 36 H 8.640118 6.871124 4.871158 3.968225 5.152896 37 H 6.623089 9.745346 9.773921 5.012564 7.523085 38 H 4.583197 11.782328 11.260473 6.919301 8.556531 39 H 2.675307 14.049688 13.151011 9.044099 9.888401 40 H 2.676166 13.188631 11.224802 8.475654 7.744136 41 H 4.596527 10.717794 8.918665 6.129698 5.927745 42 H 11.084960 5.195143 2.573224 4.783076 6.261050 43 H 11.377356 4.811198 3.529836 4.756753 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590229 2.280117 0.000000 39 H 8.311049 4.707124 2.454276 0.000000 40 H 6.582411 6.321481 4.956178 4.302434 0.000000 41 H 4.185698 4.775803 4.295743 4.955199 2.475998 42 H 2.492352 7.493152 8.823827 10.686770 8.987161 43 H 3.221966 6.970012 8.510235 10.583730 9.587371 41 42 43 41 H 0.000000 42 H 6.647929 0.000000 43 H 7.215592 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252968 0.0642918 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3166633592 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2825323252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000008 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1804. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2163 436. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2495 1742. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001585 -0.000000295 0.000000077 2 9 0.000000040 -0.000002460 -0.000000180 3 9 -0.000001103 0.000001153 -0.000000114 4 8 0.000001475 0.000000543 0.000000185 5 1 0.000001727 0.000000688 0.000000142 6 7 0.000000476 0.000001832 0.000000463 7 7 0.000001173 0.000001084 0.000000138 8 7 0.000000622 0.000001982 0.000000256 9 7 0.000000119 0.000000037 0.000000065 10 7 -0.000001667 -0.000001480 -0.000000064 11 6 0.000001355 0.000001555 0.000000054 12 6 -0.000000074 0.000002314 -0.000000296 13 6 0.000000384 0.000001868 0.000000264 14 6 0.000000636 0.000000963 0.000000201 15 6 -0.000000112 -0.000000066 0.000000147 16 6 0.000000066 -0.000000940 -0.000000082 17 6 -0.000000776 -0.000001504 -0.000000305 18 6 -0.000001274 -0.000001209 -0.000000253 19 6 -0.000002015 -0.000000856 -0.000000167 20 6 -0.000001501 0.000000564 0.000000078 21 6 0.000000086 0.000000694 0.000000032 22 6 0.000000403 0.000000144 -0.000000024 23 6 0.000001348 -0.000000727 0.000000026 24 6 0.000000494 -0.000000535 -0.000000015 25 6 -0.000000006 -0.000000731 -0.000000097 26 6 0.000000420 -0.000001057 0.000000042 27 6 0.000000068 -0.000001144 -0.000000080 28 6 -0.000000885 -0.000001015 0.000000068 29 6 -0.000001368 -0.000000876 -0.000000029 30 6 -0.000000905 -0.000000427 -0.000000044 31 6 -0.000001295 -0.000001512 -0.000000645 32 1 0.000001745 0.000001104 0.000000265 33 1 -0.000000703 0.000002456 0.000000145 34 1 0.000000893 -0.000001152 -0.000000022 35 1 -0.000001961 -0.000002058 -0.000000262 36 1 -0.000000524 0.000001144 0.000000044 37 1 0.000002006 -0.000001053 0.000000060 38 1 0.000001269 -0.000001094 -0.000000019 39 1 0.000000508 -0.000001486 -0.000000128 40 1 -0.000002090 -0.000000714 -0.000000188 41 1 -0.000001322 -0.000000326 -0.000000094 42 1 -0.000000249 0.000002204 0.000000132 43 1 0.000000932 0.000002386 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002460 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000610 RMS 0.000000152 Search for a local minimum. Step number 116 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 116 DE= 3.55D-11 DEPred=-8.81D-12 R=-4.03D+00 Trust test=-4.03D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00032 0.00195 0.00415 0.00978 0.01112 Eigenvalues --- 0.01246 0.01518 0.01527 0.01585 0.01813 Eigenvalues --- 0.01885 0.01937 0.02006 0.02075 0.02098 Eigenvalues --- 0.02108 0.02153 0.02160 0.02179 0.02199 Eigenvalues --- 0.02212 0.02217 0.02225 0.02278 0.02409 Eigenvalues --- 0.02464 0.02538 0.02541 0.02670 0.02770 Eigenvalues --- 0.02870 0.03344 0.05117 0.05296 0.05679 Eigenvalues --- 0.05812 0.06172 0.06618 0.07314 0.07499 Eigenvalues --- 0.07748 0.08265 0.09279 0.10233 0.12151 Eigenvalues --- 0.13080 0.15556 0.15846 0.15928 0.15991 Eigenvalues --- 0.16002 0.16011 0.16049 0.16117 0.16286 Eigenvalues --- 0.16878 0.18083 0.18920 0.20452 0.20828 Eigenvalues --- 0.22019 0.22836 0.22975 0.23303 0.23866 Eigenvalues --- 0.23951 0.24435 0.24678 0.24780 0.24983 Eigenvalues --- 0.25035 0.25474 0.25990 0.26354 0.28145 Eigenvalues --- 0.29083 0.30326 0.30569 0.31105 0.32617 Eigenvalues --- 0.33282 0.34012 0.34576 0.34801 0.35036 Eigenvalues --- 0.35131 0.35236 0.35292 0.35356 0.35421 Eigenvalues --- 0.35447 0.35577 0.35651 0.35754 0.35895 Eigenvalues --- 0.36002 0.36247 0.37463 0.40930 0.41657 Eigenvalues --- 0.42542 0.42873 0.44358 0.45845 0.46670 Eigenvalues --- 0.47018 0.47956 0.48585 0.49255 0.50675 Eigenvalues --- 0.51119 0.51467 0.52584 0.53372 0.53401 Eigenvalues --- 0.55442 0.56651 0.56962 0.58798 0.61517 Eigenvalues --- 0.64820 0.69544 1.29133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.63667599D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14678 0.85322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 0.00000 -0.00000 2.53751 R4 2.55204 0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 -0.00000 0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 0.00000 2.74567 R13 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-0.00000 0.00000 -0.00000 0.02159 D91 0.00883 -0.00000 -0.00000 0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 -0.00000 0.00000 3.13434 D94 -0.00618 0.00000 0.00000 -0.00000 0.00000 -0.00618 D95 -0.00686 0.00000 0.00000 -0.00000 0.00000 -0.00686 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00479 -0.00000 0.00000 -0.00000 0.00000 -0.00479 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 0.00000 0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 -0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.502160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708122 5.250732 7.303208 2 9 0 -1.091594 8.017510 3.885245 3 9 0 3.926343 9.708370 4.030382 4 8 0 3.114432 5.636633 4.849329 5 1 0 3.289029 5.419102 3.911991 6 7 0 5.231332 7.470078 0.931277 7 7 0 4.367607 6.040630 2.442207 8 7 0 4.965555 7.083312 3.066976 9 7 0 2.060532 7.508348 8.471416 10 7 0 -0.517489 9.401946 15.385855 11 6 0 4.550966 6.321913 1.164587 12 6 0 5.469500 7.922533 2.151272 13 6 0 4.957407 7.164341 4.517638 14 6 0 3.556742 6.923822 5.050510 15 6 0 2.444232 8.031709 4.946894 16 6 0 1.085431 7.559556 4.605759 17 6 0 0.142497 8.435628 4.209726 18 6 0 0.383099 9.855040 4.363985 19 6 0 1.672066 10.260691 4.334322 20 6 0 2.684705 9.396684 4.460485 21 6 0 3.107313 7.546316 6.302348 22 6 0 2.326282 6.878717 7.363702 23 6 0 1.051731 5.472441 8.871418 24 6 0 1.337758 6.723946 9.342316 25 6 0 0.940416 7.282700 10.649317 26 6 0 0.404823 6.470867 11.657054 27 6 0 0.026006 7.010877 12.875447 28 6 0 0.185202 8.382426 13.105089 29 6 0 0.725768 9.203168 12.109288 30 6 0 1.098989 8.652061 10.893514 31 6 0 -0.203390 8.946378 14.366494 32 1 0 4.181017 5.675220 0.382406 33 1 0 5.988421 8.832196 2.413355 34 1 0 0.853047 6.506343 4.692678 35 1 0 -0.451533 10.488800 4.658575 36 1 0 3.749363 8.320809 6.709086 37 1 0 0.490892 4.681431 9.347178 38 1 0 0.289949 5.404106 11.500378 39 1 0 -0.386440 6.375171 13.650494 40 1 0 0.849672 10.264953 12.289409 41 1 0 1.518067 9.281384 10.117680 42 1 0 5.348614 8.135683 4.806471 43 1 0 5.602518 6.381426 4.924239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213055 0.000000 3 F 5.958391 5.297146 0.000000 4 O 2.854496 4.928355 4.231892 0.000000 5 H 3.745393 5.093357 4.337972 0.977960 0.000000 6 N 7.611834 7.000357 4.039480 4.816007 4.106544 7 N 5.596975 5.982749 4.021110 2.743701 1.926108 8 N 5.649326 6.183150 2.983127 2.948953 2.508861 9 N 2.566267 5.588211 5.295671 4.211120 5.163574 10 N 9.354950 11.597857 12.197881 11.763792 12.728007 11 C 6.849224 6.489646 4.480070 4.013797 3.155279 12 C 6.915847 6.787020 3.016886 4.248670 3.757892 13 C 4.688193 6.141517 2.787937 2.416706 2.489207 14 C 3.360249 4.915386 2.988473 1.375851 1.905801 15 C 3.718589 3.691797 2.418230 2.488991 2.934352 16 C 3.604808 2.338439 3.608219 2.806030 3.149397 17 C 4.707906 1.342792 3.996189 4.132295 4.369066 18 C 5.620886 2.404252 3.561935 5.048831 5.322242 19 C 5.823682 3.587665 2.340770 4.871094 5.121905 20 C 5.120909 4.061213 1.350482 3.804451 4.060445 21 C 2.868652 4.867775 3.241468 2.399625 3.204975 22 C 1.742446 5.007833 4.655980 2.913078 3.869324 23 C 1.714434 5.994426 7.045716 4.523150 5.440979 24 C 2.542732 6.111848 6.619985 4.952347 5.915953 25 C 3.989325 7.100823 7.655713 6.409036 7.374316 26 C 4.705666 8.064266 9.002703 7.374486 8.331318 27 C 6.080910 9.115156 10.036148 8.708931 9.670812 28 C 6.766728 9.314982 9.904775 9.180269 10.145347 29 C 6.299616 8.505496 8.704460 8.434031 9.385368 30 C 4.983008 7.370016 7.497486 7.048899 7.999372 31 C 8.197663 10.559749 11.156637 10.608429 11.573042 32 H 7.361583 6.749565 5.444160 4.592657 3.649549 33 H 7.420142 7.277141 2.763082 4.940183 4.602373 34 H 3.020361 2.591757 4.487400 2.427920 2.779491 35 H 6.252643 2.667393 4.491046 6.024617 6.344369 36 H 3.734303 5.612568 3.021937 3.326654 4.056544 37 H 2.446133 6.592905 8.083363 5.293960 6.157514 38 H 4.432942 8.168769 9.356863 7.229676 8.159554 39 H 6.777875 9.927468 11.056983 9.500634 10.452826 40 H 7.123310 8.913445 8.831037 9.050153 9.980675 41 H 4.919708 6.873933 6.560283 6.602129 7.520911 42 H 5.273502 6.506835 2.257989 3.352411 3.524457 43 H 4.701519 6.969032 3.831070 2.598249 2.702396 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179800 6.620282 6.150430 0.000000 10 N 15.675327 14.237297 13.681909 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810226 15.408449 12 C 1.322811 2.200085 1.340435 7.192832 14.600921 13 C 3.609778 2.432695 1.452947 4.913510 12.373338 14 C 4.480037 2.870674 2.438155 3.779274 11.382434 15 C 4.920217 3.733259 3.284908 3.583767 10.937149 16 C 5.540607 4.214353 4.201194 3.987072 11.053244 17 C 6.129989 5.168336 5.137756 4.764526 11.237224 18 C 6.401320 5.841169 5.510319 5.019136 11.067880 19 C 5.660089 5.353032 4.748576 4.984159 11.299026 20 C 4.759457 4.262476 3.534946 4.476937 11.384980 21 C 5.776302 4.330833 3.759663 2.408744 9.954529 22 C 7.082734 5.393562 5.046730 1.301571 8.877423 23 C 9.192685 7.256212 7.183625 2.307076 7.767970 24 C 9.298506 7.566928 7.257406 1.377009 6.865711 25 C 10.624847 8.980258 8.586816 2.459437 5.389942 26 C 11.804064 10.040028 9.744990 3.737116 4.831753 27 C 13.037235 11.342106 10.982281 4.876707 3.509237 28 C 13.209751 11.690747 11.193891 5.074624 2.595205 29 C 12.175863 10.803568 10.209456 4.229435 3.510142 30 C 10.849862 9.430165 8.869386 2.845910 4.832852 31 C 14.567798 13.096793 12.564558 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560893 16.157596 33 H 2.150605 3.228112 2.128866 7.340367 14.523678 34 H 5.852034 4.199242 4.459655 4.091564 11.162747 35 H 7.436423 6.922616 6.593587 5.452643 10.782400 36 H 6.025201 4.877263 4.034289 2.572557 9.729399 37 H 10.053642 8.034610 8.076669 3.349953 7.730829 38 H 11.848688 9.954040 9.787916 4.091138 5.633082 39 H 13.947641 12.179432 11.880917 5.839060 3.491421 40 H 12.490694 11.277773 10.588514 4.862318 3.493120 41 H 10.072695 8.805410 8.150407 2.479539 5.649043 42 H 3.933689 3.307773 2.068831 4.963553 12.162975 43 H 4.155320 2.793139 2.085136 5.137906 12.490934 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614090 1.517783 0.000000 15 C 4.654845 4.120639 2.693072 1.573476 0.000000 16 C 5.038190 5.037492 3.893092 2.590239 1.478392 17 C 5.759797 5.733888 4.989423 3.827472 2.450419 18 C 6.331686 5.873854 5.309215 4.374398 2.812932 19 C 5.818011 4.965198 4.518236 3.898669 2.437180 20 C 4.878534 3.906491 3.186189 2.687680 1.468869 21 C 5.475389 4.790918 2.598834 1.468531 1.585098 22 C 6.609711 6.175662 3.886448 2.620482 2.680348 23 C 8.506556 8.407139 6.088696 4.793842 4.887821 24 C 8.795544 8.379679 6.047588 4.835642 4.717442 25 C 10.194081 9.650843 7.331283 6.190363 5.944755 26 C 11.282933 10.868219 8.495775 7.333907 7.184822 27 C 12.573551 12.061122 9.705423 8.585064 8.351758 28 C 12.879488 12.170514 9.899595 8.852743 8.472447 29 C 11.946558 11.104283 8.927302 7.939532 7.458238 30 C 10.582899 9.801039 7.599506 6.570240 6.128360 31 C 14.275226 13.507094 11.260970 10.247775 9.827278 32 H 1.080222 3.136796 4.463229 4.872363 5.422547 33 H 3.150749 1.079561 2.876237 4.063193 4.429545 34 H 5.114298 5.456737 4.160453 2.759039 2.218837 35 H 7.388903 6.923217 6.350474 5.378564 3.808659 36 H 5.948077 4.887859 2.756670 2.177051 2.211846 37 H 9.280635 9.331256 7.031291 5.734903 5.865356 38 H 11.217273 10.980711 8.581506 7.387981 7.381963 39 H 13.426790 12.996864 10.610775 9.476784 9.301047 40 H 12.369673 11.384708 9.321357 8.419801 7.838528 41 H 9.905293 8.995775 6.904448 5.948992 5.399676 42 H 4.146001 2.666482 1.086265 2.176918 2.909633 43 H 3.904393 3.175224 1.092908 2.120222 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639431 3.736319 4.063102 3.647039 2.644791 22 C 3.099920 4.140104 4.651103 4.587253 3.859701 23 C 4.749003 5.598085 6.322277 6.625511 6.125571 24 C 4.816314 5.540937 5.958095 6.140059 5.726261 25 C 6.051634 6.590467 6.814171 7.020179 6.768539 26 C 7.167233 7.706608 8.040022 8.342127 8.096226 27 C 8.355307 8.782836 8.981189 9.285560 9.141791 28 C 8.586392 8.895625 8.866490 9.092030 9.055684 29 C 7.689847 7.958165 7.780235 7.903413 7.898041 30 C 6.381975 6.755349 6.677904 6.777840 6.667294 31 C 9.942649 10.175483 10.060806 10.290250 10.328256 32 H 5.565078 6.211109 6.909996 6.552786 5.720050 33 H 5.519562 6.128543 6.022524 4.935750 3.927331 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308401 2.183999 1.088598 2.160289 3.326852 36 H 3.478508 4.389700 4.380079 3.703756 2.710573 37 H 5.578363 6.372502 7.184014 7.592894 7.136259 38 H 7.267360 7.897181 8.411158 8.766358 8.440120 39 H 9.239935 9.677467 9.946905 10.301737 10.149766 40 H 8.149431 8.314314 7.949721 7.997485 8.087848 41 H 5.790781 6.124657 5.892558 5.867708 5.777387 42 H 4.306616 5.248784 5.273360 4.272656 2.967532 43 H 4.679049 5.877254 6.294618 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093680 4.721358 3.029045 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450846 6.309428 5.209881 4.270527 2.794738 29 C 6.491338 5.521349 4.950594 3.765263 2.421938 30 C 5.131749 4.136492 3.768433 2.486132 1.399973 31 C 8.829008 7.727455 6.621135 5.705849 4.230073 32 H 6.300758 7.323042 9.049689 9.458537 10.885539 33 H 5.007847 6.460130 8.795762 8.607199 9.783372 34 H 2.958766 3.073021 4.309327 4.679896 6.007655 35 H 4.901590 5.297799 6.720990 6.270017 6.935820 36 H 1.085128 2.129157 4.479520 3.911484 4.949068 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288571 4.840787 2.737958 2.738086 2.162528 39 H 8.220289 6.865579 5.071768 4.653483 3.404588 40 H 6.952182 6.157074 5.889964 4.632744 3.404698 41 H 4.482514 3.743049 4.034685 2.678467 2.147337 42 H 2.758338 4.153780 6.486899 6.217223 7.368762 43 H 3.079318 4.114851 6.092301 6.150195 7.438012 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916811 13.233449 13.607430 12.724186 11.350941 33 H 11.054340 12.178792 12.173448 11.038308 9.790408 34 H 6.978876 8.239919 8.644904 7.892729 6.566198 35 H 8.115162 8.935378 8.728450 7.651928 6.682230 36 H 6.252250 7.321429 7.322288 6.251629 4.964237 37 H 2.923186 4.253366 5.283248 5.303822 4.304281 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610644 9.731584 9.776951 8.708695 7.441643 43 H 8.506165 9.732184 10.013872 9.130709 7.814717 31 32 33 34 35 31 C 0.000000 32 H 15.015932 0.000000 33 H 13.462136 4.166288 0.000000 34 H 10.032575 5.508592 6.080869 0.000000 35 H 9.832820 7.932004 7.018430 4.190830 0.000000 36 H 8.640110 6.871124 4.871160 3.968228 5.152893 37 H 6.623091 9.745346 9.773923 5.012567 7.523077 38 H 4.583197 11.782326 11.260478 6.919305 8.556528 39 H 2.675307 14.049689 13.151012 9.044115 9.888417 40 H 2.676166 13.188640 11.224793 8.475700 7.744216 41 H 4.596527 10.717802 8.918658 6.129744 5.927817 42 H 11.084946 5.195143 2.573225 4.783077 6.261050 43 H 11.377334 4.811199 3.529834 4.756753 7.320699 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590234 2.280111 0.000000 39 H 8.311048 4.707122 2.454275 0.000000 40 H 6.582394 6.321485 4.956178 4.302434 0.000000 41 H 4.185678 4.775806 4.295743 4.955199 2.475998 42 H 2.492353 7.493153 8.823832 10.686768 8.987138 43 H 3.221967 6.970014 8.510238 10.583723 9.587339 41 42 43 41 H 0.000000 42 H 6.647907 0.000000 43 H 7.215562 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252960 0.0642917 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3160870958 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2819560762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000003 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2786 1255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2431 2006. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001663 -0.000000328 0.000000105 2 9 -0.000000083 -0.000002485 -0.000000180 3 9 -0.000001419 0.000001113 0.000000014 4 8 0.000001514 0.000000574 0.000000124 5 1 0.000001715 0.000000669 0.000000185 6 7 0.000000375 0.000001964 0.000000190 7 7 0.000001403 0.000001333 0.000000190 8 7 0.000000560 0.000001834 0.000000130 9 7 -0.000000017 0.000000018 0.000000002 10 7 -0.000001732 -0.000001489 -0.000000167 11 6 0.000001206 0.000001385 0.000000201 12 6 -0.000000046 0.000002183 0.000000135 13 6 0.000000443 0.000001901 0.000000130 14 6 0.000000534 0.000000853 0.000000147 15 6 -0.000000166 0.000000198 0.000000007 16 6 0.000000117 -0.000000895 -0.000000049 17 6 -0.000000608 -0.000001584 -0.000000193 18 6 -0.000001462 -0.000001408 -0.000000222 19 6 -0.000001743 -0.000000567 -0.000000162 20 6 -0.000001221 0.000000329 -0.000000076 21 6 0.000000144 0.000000669 0.000000045 22 6 0.000000429 0.000000145 0.000000026 23 6 0.000001425 -0.000000698 0.000000040 24 6 0.000000487 -0.000000498 0.000000004 25 6 0.000000035 -0.000000691 -0.000000070 26 6 0.000000539 -0.000001041 -0.000000010 27 6 0.000000119 -0.000001192 -0.000000050 28 6 -0.000000898 -0.000001101 -0.000000062 29 6 -0.000001437 -0.000000799 -0.000000129 30 6 -0.000000954 -0.000000535 -0.000000093 31 6 -0.000001312 -0.000001399 -0.000000350 32 1 0.000001713 0.000001116 0.000000196 33 1 -0.000000687 0.000002521 0.000000127 34 1 0.000000883 -0.000001107 -0.000000005 35 1 -0.000001993 -0.000001998 -0.000000279 36 1 -0.000000515 0.000001122 0.000000052 37 1 0.000001990 -0.000001073 0.000000064 38 1 0.000001355 -0.000001123 0.000000018 39 1 0.000000556 -0.000001499 -0.000000082 40 1 -0.000002196 -0.000000681 -0.000000209 41 1 -0.000001386 -0.000000309 -0.000000118 42 1 -0.000000280 0.000002187 0.000000135 43 1 0.000000950 0.000002385 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002521 RMS 0.000001005 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 0.000000031 Search for a local minimum. Step number 117 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 117 DE= -7.23D-11 DEPred=-7.50D-11 R= 9.64D-01 Trust test= 9.64D-01 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00181 0.00258 0.00350 0.00848 0.01061 Eigenvalues --- 0.01231 0.01256 0.01507 0.01581 0.01813 Eigenvalues --- 0.01871 0.01890 0.01948 0.02056 0.02094 Eigenvalues --- 0.02099 0.02142 0.02153 0.02164 0.02199 Eigenvalues --- 0.02210 0.02214 0.02226 0.02258 0.02336 Eigenvalues --- 0.02466 0.02501 0.02542 0.02620 0.02691 Eigenvalues --- 0.02806 0.03344 0.04693 0.05183 0.05540 Eigenvalues --- 0.05642 0.05913 0.06517 0.06862 0.07496 Eigenvalues --- 0.07611 0.08247 0.09097 0.10155 0.12185 Eigenvalues --- 0.12935 0.14530 0.15684 0.15878 0.15932 Eigenvalues --- 0.15998 0.16003 0.16011 0.16037 0.16121 Eigenvalues --- 0.16655 0.17769 0.18755 0.20312 0.20791 Eigenvalues --- 0.22000 0.22241 0.22829 0.22942 0.23770 Eigenvalues --- 0.23892 0.24227 0.24447 0.24736 0.24976 Eigenvalues --- 0.25025 0.25493 0.25681 0.26018 0.27903 Eigenvalues --- 0.28583 0.29550 0.30219 0.30876 0.32259 Eigenvalues --- 0.33177 0.33642 0.34260 0.34711 0.34978 Eigenvalues --- 0.35090 0.35165 0.35255 0.35348 0.35420 Eigenvalues --- 0.35428 0.35453 0.35622 0.35705 0.35825 Eigenvalues --- 0.36001 0.36178 0.36847 0.40340 0.41365 Eigenvalues --- 0.42388 0.42538 0.43206 0.45832 0.46384 Eigenvalues --- 0.46682 0.47616 0.48097 0.48849 0.50260 Eigenvalues --- 0.50726 0.51312 0.52188 0.52619 0.53217 Eigenvalues --- 0.55485 0.56441 0.56991 0.58393 0.61436 Eigenvalues --- 0.64818 0.67914 1.28484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.83360377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.99022 0.00978 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 -0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 -0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 -0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 -0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 -0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.02159 D91 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13434 0.00000 -0.00000 0.00000 0.00000 3.13434 D94 -0.00618 0.00000 -0.00000 0.00000 0.00000 -0.00618 D95 -0.00686 0.00000 -0.00000 0.00000 0.00000 -0.00686 D96 3.13581 -0.00000 -0.00000 -0.00000 -0.00000 3.13581 D97 -0.00479 0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12465 -0.00000 -0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 -0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 0.00000 -0.00000 0.00000 0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.897273D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708102 5.250741 7.303203 2 9 0 -1.091586 8.017505 3.885201 3 9 0 3.926348 9.708375 4.030399 4 8 0 3.114428 5.636637 4.849333 5 1 0 3.289036 5.419101 3.911998 6 7 0 5.231324 7.470079 0.931285 7 7 0 4.367627 6.040617 2.442219 8 7 0 4.965558 7.083311 3.066985 9 7 0 2.060523 7.508352 8.471416 10 7 0 -0.517457 9.401932 15.385875 11 6 0 4.550979 6.321902 1.164597 12 6 0 5.469486 7.922541 2.151279 13 6 0 4.957405 7.164343 4.517647 14 6 0 3.556738 6.923826 5.050514 15 6 0 2.444227 8.031714 4.946891 16 6 0 1.085430 7.559557 4.605745 17 6 0 0.142500 8.435626 4.209694 18 6 0 0.383099 9.855039 4.363948 19 6 0 1.672065 10.260693 4.334299 20 6 0 2.684703 9.396688 4.460482 21 6 0 3.107303 7.546322 6.302347 22 6 0 2.326269 6.878724 7.363701 23 6 0 1.051715 5.472447 8.871414 24 6 0 1.337748 6.723950 9.342316 25 6 0 0.940413 7.282701 10.649321 26 6 0 0.404822 6.470865 11.657057 27 6 0 0.026013 7.010872 12.875454 28 6 0 0.185216 8.382420 13.105101 29 6 0 0.725780 9.203164 12.109300 30 6 0 1.098993 8.652060 10.893522 31 6 0 -0.203366 8.946367 14.366510 32 1 0 4.181041 5.675201 0.382418 33 1 0 5.988391 8.832213 2.413359 34 1 0 0.853046 6.506345 4.692667 35 1 0 -0.451540 10.488799 4.658521 36 1 0 3.749350 8.320815 6.709087 37 1 0 0.490874 4.681438 9.347174 38 1 0 0.289943 5.404106 11.500377 39 1 0 -0.386431 6.375164 13.650501 40 1 0 0.849690 10.264948 12.289425 41 1 0 1.518069 9.281384 10.117689 42 1 0 5.348612 8.135685 4.806479 43 1 0 5.602514 6.381428 4.924251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213059 0.000000 3 F 5.958386 5.297149 0.000000 4 O 2.854496 4.928350 4.231893 0.000000 5 H 3.745393 5.093355 4.337979 0.977961 0.000000 6 N 7.611826 7.000321 4.039486 4.816000 4.106537 7 N 5.596977 5.982749 4.021131 2.743703 1.926108 8 N 5.649326 6.183138 2.983134 2.948951 2.508858 9 N 2.566267 5.588237 5.295662 4.211119 5.163575 10 N 9.354950 11.597921 12.197874 11.763790 12.728008 11 C 6.849220 6.489630 4.480088 4.013794 3.155275 12 C 6.915840 6.786985 3.016882 4.248664 3.757885 13 C 4.688194 6.141512 2.787936 2.416706 2.489204 14 C 3.360249 4.915384 2.988472 1.375851 1.905801 15 C 3.718588 3.691797 2.418229 2.488992 2.934357 16 C 3.604807 2.338439 3.608221 2.806028 3.149400 17 C 4.707909 1.342792 3.996191 4.132292 4.369066 18 C 5.620891 2.404251 3.561935 5.048829 5.322243 19 C 5.823685 3.587666 2.340769 4.871094 5.121908 20 C 5.120907 4.061213 1.350482 3.804451 4.060449 21 C 2.868652 4.867779 3.241459 2.399625 3.204975 22 C 1.742446 5.007845 4.655973 2.913077 3.869324 23 C 1.714434 5.994446 7.045710 4.523150 5.440980 24 C 2.542732 6.111878 6.619977 4.952347 5.915954 25 C 3.989325 7.100865 7.655705 6.409035 7.374317 26 C 4.705666 8.064309 9.002696 7.374484 8.331317 27 C 6.080910 9.115207 10.036141 8.708929 9.670812 28 C 6.766728 9.315038 9.904768 9.180267 10.145349 29 C 6.299616 8.505552 8.704453 8.434031 9.385370 30 C 4.983009 7.370065 7.497479 7.048899 7.999375 31 C 8.197663 10.559809 11.156630 10.608428 11.573043 32 H 7.361580 6.749553 5.444183 4.592655 3.649547 33 H 7.420134 7.277097 2.763060 4.940175 4.602365 34 H 3.020358 2.591756 4.487403 2.427918 2.779494 35 H 6.252651 2.667391 4.491046 6.024617 6.344371 36 H 3.734303 5.612574 3.021923 3.326654 4.056543 37 H 2.446133 6.592926 8.083358 5.293960 6.157515 38 H 4.432941 8.168806 9.356856 7.229673 8.159552 39 H 6.777875 9.927518 11.056976 9.500631 10.452825 40 H 7.123311 8.913503 8.831031 9.050153 9.980678 41 H 4.919708 6.873980 6.560276 6.602130 7.520915 42 H 5.273504 6.506833 2.257984 3.352411 3.524455 43 H 4.701522 6.969028 3.831068 2.598249 2.702390 6 7 8 9 10 6 N 0.000000 7 N 2.252166 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179794 6.620287 6.150428 0.000000 10 N 15.675322 14.237301 13.681905 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810227 15.408451 12 C 1.322811 2.200085 1.340435 7.192824 14.600912 13 C 3.609778 2.432694 1.452947 4.913508 12.373330 14 C 4.480031 2.870680 2.438155 3.779273 11.382433 15 C 4.920207 3.733271 3.284909 3.583771 10.937160 16 C 5.540587 4.214362 4.201189 3.987084 11.053271 17 C 6.129958 5.168340 5.137746 4.764548 11.237273 18 C 6.401289 5.841175 5.510311 5.019162 11.067935 19 C 5.660067 5.353042 4.748572 4.984176 11.299062 20 C 4.759447 4.262491 3.534947 4.476942 11.384993 21 C 5.776296 4.330838 3.759663 2.408744 9.954529 22 C 7.082727 5.393566 5.046729 1.301571 8.877423 23 C 9.192678 7.256214 7.183624 2.307076 7.767969 24 C 9.298499 7.566931 7.257405 1.377009 6.865711 25 C 10.624841 8.980261 8.586814 2.459437 5.389942 26 C 11.804056 10.040029 9.744986 3.737116 4.831752 27 C 13.037228 11.342108 10.982278 4.876706 3.509237 28 C 13.209745 11.690751 11.193888 5.074623 2.595205 29 C 12.175858 10.803574 10.209454 4.229435 3.510142 30 C 10.849858 9.430171 8.869385 2.845910 4.832852 31 C 14.567792 13.096797 12.564555 6.476513 1.159869 32 H 2.150799 2.100267 3.131316 8.560895 16.157603 33 H 2.150605 3.228113 2.128866 7.340355 14.523664 34 H 5.852016 4.199250 4.459651 4.091572 11.162769 35 H 7.436390 6.922621 6.593579 5.452677 10.782474 36 H 6.025197 4.877267 4.034289 2.572555 9.729394 37 H 10.053635 8.034612 8.076668 3.349954 7.730828 38 H 11.848679 9.954039 9.787912 4.091138 5.633081 39 H 13.947633 12.179433 11.880912 5.839059 3.491420 40 H 12.490691 11.277780 10.588513 4.862318 3.493120 41 H 10.072691 8.805419 8.150407 2.479539 5.649043 42 H 3.933690 3.307774 2.068832 4.963551 12.162967 43 H 4.155324 2.793131 2.085135 5.137903 12.490920 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056005 3.614084 1.517783 0.000000 15 C 4.654848 4.120626 2.693074 1.573478 0.000000 16 C 5.038186 5.037470 3.893090 2.590239 1.478392 17 C 5.759786 5.733857 4.989420 3.827472 2.450419 18 C 6.331677 5.873823 5.309213 4.374399 2.812932 19 C 5.818009 4.965173 4.518236 3.898671 2.437181 20 C 4.878540 3.906475 3.186190 2.687681 1.468869 21 C 5.475389 4.790910 2.598835 1.468530 1.585098 22 C 6.609710 6.175655 3.886448 2.620481 2.680349 23 C 8.506554 8.407132 6.088696 4.793842 4.887824 24 C 8.795543 8.379671 6.047586 4.835642 4.717446 25 C 10.194082 9.650835 7.331279 6.190362 5.944761 26 C 11.282931 10.868211 8.495770 7.333905 7.184828 27 C 12.573550 12.061114 9.705417 8.585062 8.351766 28 C 12.879489 12.170506 9.899589 8.852741 8.472456 29 C 11.946562 11.104275 8.927297 7.939532 7.458248 30 C 10.582902 9.801032 7.599502 6.570240 6.128369 31 C 14.275228 13.507085 11.260963 10.247773 9.827287 32 H 1.080222 3.136797 4.463228 4.872364 5.422553 33 H 3.150749 1.079561 2.876238 4.063184 4.429523 34 H 5.114294 5.456719 4.160452 2.759038 2.218837 35 H 7.388892 6.923185 6.350475 5.378567 3.808660 36 H 5.948078 4.887853 2.756671 2.177050 2.211845 37 H 9.280632 9.331250 7.031290 5.734903 5.865358 38 H 11.217269 10.980702 8.581501 7.387979 7.381968 39 H 13.426788 12.996855 10.610768 9.476781 9.301054 40 H 12.369679 11.384700 9.321353 8.419801 7.838539 41 H 9.905298 8.995768 6.904445 5.948993 5.399685 42 H 4.146002 2.666483 1.086265 2.176918 2.909635 43 H 3.904390 3.175232 1.092908 2.120221 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639433 3.736324 4.063109 3.647044 2.644790 22 C 3.099925 4.140115 4.651116 4.587262 3.859702 23 C 4.749011 5.598101 6.322294 6.625522 6.125572 24 C 4.816327 5.540961 5.958122 6.140077 5.726265 25 C 6.051652 6.590500 6.814208 7.020203 6.768546 26 C 7.167251 7.706641 8.040059 8.342151 8.096233 27 C 8.355328 8.782874 8.981232 9.285588 9.141800 28 C 8.586416 8.895668 8.866539 9.092062 9.055695 29 C 7.689872 7.958209 7.780286 7.903446 7.898053 30 C 6.381997 6.755388 6.677948 6.777869 6.667305 31 C 9.942675 10.175529 10.060859 10.290284 10.328269 32 H 5.565078 6.211104 6.909992 6.552790 5.720061 33 H 5.519532 6.128503 6.022481 4.935710 3.927302 34 H 1.082042 2.111934 3.397449 3.859320 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478510 4.389705 4.380087 3.703762 2.710572 37 H 5.578370 6.372518 7.184031 7.592905 7.136261 38 H 7.267374 7.897209 8.411189 8.766377 8.440125 39 H 9.239955 9.677505 9.946947 10.301764 10.149774 40 H 8.149457 8.314360 7.949775 7.997521 8.087862 41 H 5.790803 6.124696 5.892603 5.867739 5.777398 42 H 4.306616 5.248783 5.273361 4.272659 2.967534 43 H 4.679047 5.877251 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093679 4.721358 3.029045 2.508472 1.400524 27 C 7.279202 5.973949 4.410345 3.779688 2.421918 28 C 7.450846 6.309428 5.209881 4.270527 2.794738 29 C 6.491338 5.521349 4.950594 3.765263 2.421938 30 C 5.131749 4.136492 3.768433 2.486132 1.399974 31 C 8.829008 7.727454 6.621135 5.705848 4.230073 32 H 6.300759 7.323043 9.049688 9.458539 10.885542 33 H 5.007835 6.460119 8.795753 8.607188 9.783360 34 H 2.958766 3.073023 4.309332 4.679906 6.007669 35 H 4.901601 5.297817 6.721014 6.270053 6.935869 36 H 1.085128 2.129157 4.479519 3.911482 4.949065 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288570 4.840786 2.737958 2.738086 2.162528 39 H 8.220288 6.865578 5.071768 4.653483 3.404588 40 H 6.952183 6.157074 5.889964 4.632744 3.404698 41 H 4.482515 3.743049 4.034686 2.678468 2.147337 42 H 2.758340 4.153781 6.486899 6.217221 7.368758 43 H 3.079319 4.114851 6.092300 6.150191 7.438004 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916812 13.233451 13.607436 12.724194 11.350948 33 H 11.054328 12.178779 12.173434 11.038294 9.790395 34 H 6.978890 8.239936 8.644923 7.892748 6.566216 35 H 8.115211 8.935436 8.728517 7.651996 6.682290 36 H 6.252247 7.321425 7.322283 6.251624 4.964233 37 H 2.923186 4.253366 5.283248 5.303822 4.304281 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610639 9.731578 9.776945 8.708690 7.441639 43 H 8.506156 9.732173 10.013860 9.130699 7.814709 31 32 33 34 35 31 C 0.000000 32 H 15.015938 0.000000 33 H 13.462121 4.166288 0.000000 34 H 10.032595 5.508593 6.080844 0.000000 35 H 9.832891 7.931997 7.018386 4.190829 0.000000 36 H 8.640105 6.871126 4.871151 3.968227 5.152907 37 H 6.623091 9.745345 9.773914 5.012573 7.523101 38 H 4.583197 11.782324 11.260467 6.919316 8.556570 39 H 2.675307 14.049689 13.150999 9.044131 9.888475 40 H 2.676166 13.188650 11.224779 8.475721 7.744289 41 H 4.596527 10.717811 8.918645 6.129761 5.927877 42 H 11.084939 5.195144 2.573226 4.783076 6.261054 43 H 11.377321 4.811194 3.529847 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590231 2.280111 0.000000 39 H 8.311045 4.707122 2.454275 0.000000 40 H 6.582390 6.321485 4.956178 4.302434 0.000000 41 H 4.185675 4.775807 4.295743 4.955199 2.475998 42 H 2.492354 7.493153 8.823827 10.686761 8.987132 43 H 3.221969 6.970013 8.510230 10.583711 9.587328 41 42 43 41 H 0.000000 42 H 6.647905 0.000000 43 H 7.215555 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252953 0.0642916 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3155239535 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2813929469 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000018 0.000012 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 2247 2164. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1953 1830. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001605 -0.000000387 0.000000085 2 9 -0.000000137 -0.000002526 -0.000000136 3 9 -0.000001206 0.000001166 -0.000000120 4 8 0.000001575 0.000000494 0.000000103 5 1 0.000001688 0.000000671 0.000000178 6 7 0.000000504 0.000001913 0.000000086 7 7 0.000001134 0.000001304 0.000000222 8 7 0.000000541 0.000001858 0.000000100 9 7 -0.000000058 0.000000015 0.000000058 10 7 -0.000001698 -0.000001526 -0.000000312 11 6 0.000001224 0.000001581 0.000000285 12 6 0.000000091 0.000002004 0.000000052 13 6 0.000000327 0.000001872 0.000000269 14 6 0.000000470 0.000001035 0.000000055 15 6 0.000000024 -0.000000104 0.000000049 16 6 0.000000031 -0.000000845 -0.000000113 17 6 -0.000000475 -0.000001547 -0.000000191 18 6 -0.000001332 -0.000001264 -0.000000160 19 6 -0.000002021 -0.000000636 -0.000000134 20 6 -0.000001429 0.000000425 -0.000000063 21 6 0.000000020 0.000000614 0.000000109 22 6 0.000000553 0.000000119 0.000000082 23 6 0.000001538 -0.000000655 0.000000020 24 6 0.000000489 -0.000000448 0.000000002 25 6 0.000000045 -0.000000630 -0.000000030 26 6 0.000000634 -0.000001008 -0.000000135 27 6 0.000000094 -0.000001282 -0.000000063 28 6 -0.000000834 -0.000001210 -0.000000287 29 6 -0.000001385 -0.000000684 -0.000000174 30 6 -0.000000972 -0.000000740 -0.000000178 31 6 -0.000001498 -0.000001196 0.000000155 32 1 0.000001693 0.000001158 0.000000214 33 1 -0.000000667 0.000002499 0.000000136 34 1 0.000000894 -0.000001102 -0.000000029 35 1 -0.000001923 -0.000002047 -0.000000228 36 1 -0.000000511 0.000001168 0.000000052 37 1 0.000001961 -0.000001086 0.000000040 38 1 0.000001330 -0.000001115 0.000000015 39 1 0.000000510 -0.000001492 -0.000000046 40 1 -0.000002205 -0.000000669 -0.000000180 41 1 -0.000001368 -0.000000296 -0.000000125 42 1 -0.000000283 0.000002240 0.000000128 43 1 0.000001023 0.000002360 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002526 RMS 0.000001004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000071 Search for a local minimum. Step number 118 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 118 DE= 3.91D-11 DEPred=-6.90D-12 R=-5.67D+00 Trust test=-5.67D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00143 0.00237 0.00348 0.01014 0.01106 Eigenvalues --- 0.01243 0.01475 0.01526 0.01588 0.01810 Eigenvalues --- 0.01883 0.01940 0.01985 0.02053 0.02097 Eigenvalues --- 0.02112 0.02153 0.02160 0.02177 0.02200 Eigenvalues --- 0.02213 0.02219 0.02228 0.02280 0.02356 Eigenvalues --- 0.02466 0.02514 0.02542 0.02594 0.02758 Eigenvalues --- 0.02894 0.03323 0.04693 0.05195 0.05400 Eigenvalues --- 0.05660 0.06016 0.06547 0.07191 0.07506 Eigenvalues --- 0.07689 0.08252 0.09045 0.10102 0.12166 Eigenvalues --- 0.13172 0.14562 0.15701 0.15874 0.15955 Eigenvalues --- 0.15999 0.16003 0.16012 0.16047 0.16125 Eigenvalues --- 0.16772 0.17923 0.18826 0.20169 0.20826 Eigenvalues --- 0.21900 0.22068 0.22849 0.22973 0.23857 Eigenvalues --- 0.23949 0.24446 0.24530 0.24727 0.24977 Eigenvalues --- 0.25022 0.25489 0.25702 0.26007 0.28126 Eigenvalues --- 0.29311 0.29680 0.30542 0.30781 0.32524 Eigenvalues --- 0.33147 0.33673 0.34304 0.34758 0.34963 Eigenvalues --- 0.35093 0.35156 0.35257 0.35348 0.35420 Eigenvalues --- 0.35422 0.35453 0.35638 0.35717 0.35818 Eigenvalues --- 0.36000 0.36196 0.36863 0.40532 0.41323 Eigenvalues --- 0.42351 0.42545 0.44266 0.45836 0.46588 Eigenvalues --- 0.46777 0.47827 0.48260 0.49029 0.50441 Eigenvalues --- 0.50703 0.51433 0.52347 0.52657 0.53352 Eigenvalues --- 0.55802 0.56492 0.57005 0.58392 0.61454 Eigenvalues --- 0.64814 0.68292 1.28367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-9.34500723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43499921D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 -0.00000 -0.00000 3.29274 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53305 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19183 R16 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00001 -0.00001 2.97343 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77577 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73614 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55418 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00001 -0.00001 1.86591 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 0.00000 0.00000 2.12387 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00622 -0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00737 0.00000 0.00000 -0.00000 -0.00000 2.00737 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 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A63 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00712 0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13315 D3 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12271 -0.00000 0.00000 0.00000 0.00000 3.12271 D5 -0.84998 -0.00000 0.00000 -0.00004 -0.00004 -0.85002 D6 1.68291 0.00000 0.00000 -0.00003 -0.00003 1.68288 D7 2.90550 -0.00000 0.00000 -0.00003 -0.00003 2.90547 D8 -0.00802 -0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13432 D10 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00710 D11 -3.13171 -0.00000 0.00000 0.00000 0.00000 -3.13171 D12 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D13 3.11875 -0.00000 0.00000 0.00002 0.00002 3.11877 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 0.00000 0.00000 -0.00000 -0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 -0.00002 -0.00002 -3.12070 D19 0.01826 0.00000 0.00000 -0.00002 -0.00002 0.01824 D20 -0.84111 0.00000 0.00000 0.00005 0.00005 -0.84105 D21 -2.99361 0.00000 0.00000 0.00006 0.00006 -2.99355 D22 1.21645 0.00000 0.00000 0.00006 0.00006 1.21651 D23 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0.00000 0.00001 0.00001 2.44633 D42 -0.10411 0.00000 0.00000 0.00001 0.00001 -0.10410 D43 0.07994 -0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 0.00000 0.00000 0.00000 0.00000 -2.39599 D46 0.19881 0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 -0.00002 -0.00002 -2.88750 D48 0.27081 -0.00000 0.00000 -0.00002 -0.00002 0.27079 D49 -0.26608 -0.00000 0.00000 -0.00002 -0.00002 -0.26610 D50 2.89221 0.00000 0.00000 -0.00001 -0.00001 2.89219 D51 2.29320 -0.00000 0.00000 -0.00003 -0.00003 2.29317 D52 -0.83170 -0.00000 0.00000 -0.00002 -0.00002 -0.83172 D53 0.04287 -0.00000 0.00000 0.00003 0.00003 0.04290 D54 3.07869 0.00000 0.00000 0.00002 0.00002 3.07871 D55 -2.52965 0.00000 0.00000 0.00003 0.00003 -2.52962 D56 0.50617 0.00000 0.00000 0.00002 0.00002 0.50619 D57 1.20081 0.00000 0.00000 0.00004 0.00004 1.20085 D58 -2.04656 0.00000 0.00000 0.00003 0.00003 -2.04653 D59 -0.22920 -0.00000 0.00000 0.00001 0.00001 -0.22919 D60 -2.56898 0.00000 0.00000 0.00001 0.00001 -2.56897 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00001 0.00001 3.13068 D64 -0.20537 0.00000 0.00000 0.00001 0.00001 -0.20536 D65 -0.02780 0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00001 0.00001 -2.84250 D68 0.47431 -0.00000 0.00000 0.00001 0.00001 0.47432 D69 0.48987 0.00000 0.00000 0.00001 0.00001 0.48988 D70 -2.47649 0.00000 0.00000 0.00001 0.00001 -2.47648 D71 -0.25570 -0.00000 0.00000 -0.00001 -0.00001 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00001 -0.00001 2.69895 D73 2.78065 0.00000 0.00000 -0.00002 -0.00002 2.78063 D74 -0.25188 -0.00000 0.00000 -0.00001 -0.00001 -0.25188 D75 -0.06323 0.00000 0.00000 0.00000 0.00000 -0.06323 D76 3.06196 0.00000 0.00000 0.00001 0.00001 3.06197 D77 1.27097 0.00000 0.00000 -0.00000 -0.00000 1.27097 D78 -1.88702 0.00000 0.00000 0.00000 0.00000 -1.88702 D79 -2.67952 -0.00000 0.00000 -0.00000 -0.00000 -2.67952 D80 0.44567 0.00000 0.00000 0.00001 0.00001 0.44568 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D82 3.13962 -0.00000 0.00000 -0.00001 -0.00001 3.13962 D83 -3.12179 0.00000 0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95343 -0.00000 0.00000 -0.00003 -0.00003 -2.95346 D86 0.18856 -0.00000 0.00000 -0.00003 -0.00003 0.18854 D87 0.19850 -0.00000 0.00000 -0.00003 -0.00003 0.19847 D88 -2.94269 0.00000 0.00000 -0.00002 -0.00002 -2.94271 D89 -3.13236 0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02159 0.00000 0.00000 0.00000 0.00000 0.02159 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D94 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00686 -0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.762391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708127 5.250730 7.303210 2 9 0 -1.091610 8.017486 3.885269 3 9 0 3.926316 9.708362 4.030340 4 8 0 3.114440 5.636629 4.849330 5 1 0 3.289017 5.419109 3.911985 6 7 0 5.231379 7.470080 0.931279 7 7 0 4.367578 6.040663 2.442196 8 7 0 4.965556 7.083322 3.066974 9 7 0 2.060534 7.508346 8.471415 10 7 0 -0.517491 9.401959 15.385849 11 6 0 4.550966 6.321941 1.164578 12 6 0 5.469549 7.922524 2.151279 13 6 0 4.957405 7.164348 4.517637 14 6 0 3.556741 6.923823 5.050506 15 6 0 2.444227 8.031700 4.946891 16 6 0 1.085424 7.559540 4.605760 17 6 0 0.142481 8.435609 4.209741 18 6 0 0.383078 9.855022 4.364008 19 6 0 1.672043 10.260673 4.334327 20 6 0 2.684689 9.396676 4.460473 21 6 0 3.107309 7.546317 6.302345 22 6 0 2.326285 6.878715 7.363702 23 6 0 1.051738 5.472438 8.871421 24 6 0 1.337762 6.723945 9.342317 25 6 0 0.940420 7.282701 10.649317 26 6 0 0.404800 6.470875 11.657046 27 6 0 0.025981 7.010888 12.875437 28 6 0 0.185202 8.382433 13.105086 29 6 0 0.725795 9.203168 12.109293 30 6 0 1.099017 8.652057 10.893521 31 6 0 -0.203391 8.946388 14.366489 32 1 0 4.181003 5.675264 0.382391 33 1 0 5.988498 8.832168 2.413369 34 1 0 0.853047 6.506325 4.692674 35 1 0 -0.451551 10.488776 4.658619 36 1 0 3.749354 8.320815 6.709080 37 1 0 0.490902 4.681426 9.347182 38 1 0 0.289904 5.404117 11.500364 39 1 0 -0.386486 6.375187 13.650477 40 1 0 0.849719 10.264950 12.289420 41 1 0 1.518115 9.281375 10.117694 42 1 0 5.348607 8.135693 4.806470 43 1 0 5.602520 6.381436 4.924238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213040 0.000000 3 F 5.958399 5.297139 0.000000 4 O 2.854499 4.928362 4.231890 0.000000 5 H 3.745393 5.093346 4.337955 0.977961 0.000000 6 N 7.611854 7.000420 4.039464 4.816024 4.106563 7 N 5.596975 5.982727 4.021060 2.743700 1.926111 8 N 5.649331 6.183165 2.983107 2.948957 2.508871 9 N 2.566267 5.588199 5.295692 4.211122 5.163573 10 N 9.354952 11.597833 12.197904 11.763795 12.728006 11 C 6.849236 6.489660 4.480026 4.013808 3.155292 12 C 6.915864 6.787086 3.016895 4.248686 3.757911 13 C 4.688194 6.141524 2.787940 2.416706 2.489215 14 C 3.360252 4.915388 2.988475 1.375853 1.905799 15 C 3.718585 3.691799 2.418233 2.488989 2.934337 16 C 3.604802 2.338439 3.608215 2.806032 3.149380 17 C 4.707892 1.342792 3.996184 4.132299 4.369053 18 C 5.620869 2.404253 3.561934 5.048832 5.322230 19 C 5.823667 3.587661 2.340770 4.871090 5.121887 20 C 5.120908 4.061214 1.350481 3.804451 4.060430 21 C 2.868652 4.867769 3.241483 2.399627 3.204973 22 C 1.742445 5.007824 4.655996 2.913080 3.869322 23 C 1.714434 5.994408 7.045730 4.523153 5.440980 24 C 2.542733 6.111831 6.620004 4.952350 5.915953 25 C 3.989325 7.100803 7.655734 6.409038 7.374316 26 C 4.705667 8.064228 9.002724 7.374491 8.331320 27 C 6.080911 9.115118 10.036170 8.708936 9.670813 28 C 6.766730 9.314959 9.904798 9.180271 10.145347 29 C 6.299617 8.505491 8.704483 8.434031 9.385364 30 C 4.983008 7.370015 7.497509 7.048899 7.999368 31 C 8.197665 10.559724 11.156660 10.608432 11.573041 32 H 7.361595 6.749563 5.444105 4.592667 3.649560 33 H 7.420164 7.277233 2.763134 4.940201 4.602393 34 H 3.020360 2.591756 4.487395 2.427923 2.779473 35 H 6.252615 2.667399 4.491046 6.024615 6.344355 36 H 3.734304 5.612562 3.021961 3.326656 4.056544 37 H 2.446132 6.592885 8.083375 5.293962 6.157515 38 H 4.432943 8.168718 9.356883 7.229683 8.159559 39 H 6.777876 9.927419 11.057004 9.500639 10.452829 40 H 7.123311 8.913451 8.831061 9.050152 9.980669 41 H 4.919708 6.873951 6.560306 6.602127 7.520905 42 H 5.273502 6.506840 2.258003 3.352411 3.524463 43 H 4.701522 6.969038 3.831076 2.598248 2.702411 6 7 8 9 10 6 N 0.000000 7 N 2.252166 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179815 6.620274 6.150430 0.000000 10 N 15.675338 14.237287 13.681906 7.618489 0.000000 11 C 1.354848 1.321006 2.090621 7.810229 15.408449 12 C 1.322811 2.200084 1.340435 7.192847 14.600932 13 C 3.609778 2.432698 1.452947 4.913507 12.373335 14 C 4.480049 2.870663 2.438155 3.779275 11.382435 15 C 4.920241 3.733229 3.284907 3.583768 10.937149 16 C 5.540646 4.214325 4.201200 3.987072 11.053241 17 C 6.130043 5.168309 5.137767 4.764515 11.237205 18 C 6.401374 5.841141 5.510329 5.019117 11.067848 19 C 5.660125 5.352995 4.748576 4.984147 11.299008 20 C 4.759475 4.262438 3.534940 4.476942 11.384982 21 C 5.776316 4.330822 3.759664 2.408744 9.954528 22 C 7.082750 5.393555 5.046731 1.301571 8.877424 23 C 9.192704 7.256211 7.183629 2.307075 7.767972 24 C 9.298522 7.566923 7.257408 1.377009 6.865712 25 C 10.624862 8.980251 8.586816 2.459437 5.389943 26 C 11.804082 10.040027 9.744995 3.737118 4.831754 27 C 13.037251 11.342103 10.982285 4.876708 3.509238 28 C 13.209764 11.690739 11.193890 5.074623 2.595205 29 C 12.175872 10.803554 10.209449 4.229433 3.510142 30 C 10.849872 9.430151 8.869379 2.845907 4.832853 31 C 14.567810 13.096785 12.564557 6.476513 1.159869 32 H 2.150798 2.100268 3.131315 8.560893 16.157594 33 H 2.150605 3.228112 2.128866 7.340390 14.523698 34 H 5.852069 4.199217 4.459660 4.091571 11.162753 35 H 7.436482 6.922589 6.593595 5.452609 10.782346 36 H 6.025208 4.877252 4.034287 2.572556 9.729396 37 H 10.053662 8.034611 8.076673 3.349953 7.730833 38 H 11.848710 9.954045 9.787928 4.091142 5.633082 39 H 13.947659 12.179433 11.880924 5.839062 3.491421 40 H 12.490700 11.277754 10.588502 4.862314 3.493120 41 H 10.072702 8.805391 8.150395 2.479533 5.649043 42 H 3.933686 3.307772 2.068830 4.963548 12.162968 43 H 4.155311 2.793160 2.085137 5.137904 12.490932 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481070 2.537080 0.000000 14 C 4.056006 3.614105 1.517782 0.000000 15 C 4.654838 4.120672 2.693070 1.573472 0.000000 16 C 5.038191 5.037538 3.893094 2.590240 1.478394 17 C 5.759804 5.733949 4.989428 3.827473 2.450421 18 C 6.331690 5.873917 5.309218 4.374396 2.812932 19 C 5.818000 4.965249 4.518234 3.898662 2.437176 20 C 4.878515 3.906526 3.186188 2.687678 1.468872 21 C 5.475389 4.790935 2.598833 1.468532 1.585097 22 C 6.609716 6.175678 3.886447 2.620483 2.680347 23 C 8.506566 8.407156 6.088696 4.793844 4.887820 24 C 8.795550 8.379694 6.047587 4.835644 4.717442 25 C 10.194086 9.650857 7.331281 6.190365 5.944754 26 C 11.282941 10.868237 8.495780 7.333912 7.184819 27 C 12.573557 12.061139 9.705427 8.585067 8.351755 28 C 12.879489 12.170527 9.899592 8.852744 8.472447 29 C 11.946555 11.104292 8.927292 7.939530 7.458240 30 C 10.582897 9.801049 7.599495 6.570237 6.128363 31 C 14.275227 13.507106 11.260967 10.247776 9.827277 32 H 1.080222 3.136797 4.463231 4.872361 5.422530 33 H 3.150749 1.079561 2.876234 4.063215 4.429599 34 H 5.114300 5.456776 4.160456 2.759041 2.218839 35 H 7.388911 6.923281 6.350473 5.378556 3.808655 36 H 5.948074 4.887869 2.756669 2.177052 2.211845 37 H 9.280647 9.331273 7.031291 5.734905 5.865353 38 H 11.217287 10.980733 8.581518 7.387990 7.381958 39 H 13.426799 12.996883 10.610783 9.476790 9.301042 40 H 12.369667 11.384713 9.321342 8.419796 7.838533 41 H 9.905287 8.995781 6.904430 5.948986 5.399683 42 H 4.145998 2.666478 1.086266 2.176917 2.909632 43 H 3.904401 3.175206 1.092908 2.120222 3.563524 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447901 0.000000 19 C 2.777394 2.384520 1.351615 0.000000 20 C 2.440047 2.729347 2.348787 1.337108 0.000000 21 C 2.639431 3.736313 4.063090 3.647028 2.644792 22 C 3.099919 4.140095 4.651087 4.587241 3.859704 23 C 4.748998 5.598070 6.322255 6.625496 6.125572 24 C 4.816312 5.540923 5.958072 6.140045 5.726264 25 C 6.051632 6.590451 6.814145 7.020163 6.768542 26 C 7.167222 7.706578 8.039983 8.342103 8.096225 27 C 8.355297 8.782806 8.981149 9.285536 9.141790 28 C 8.586390 8.895606 8.866460 9.092012 9.055686 29 C 7.689853 7.958161 7.780219 7.903404 7.898047 30 C 6.381983 6.755347 6.677891 6.777833 6.667302 31 C 9.942647 10.175464 10.060775 10.290232 10.328259 32 H 5.565065 6.211100 6.909984 6.552760 5.720019 33 H 5.519629 6.128632 6.022621 4.935838 3.927399 34 H 1.082042 2.111934 3.397449 3.859313 3.429717 35 H 3.308400 2.184001 1.088598 2.160288 3.326852 36 H 3.478508 4.389693 4.380065 3.703745 2.710576 37 H 5.578357 6.372486 7.183992 7.592878 7.136260 38 H 7.267342 7.897142 8.411112 8.766329 8.440117 39 H 9.239919 9.677429 9.946858 10.301708 10.149763 40 H 8.149443 8.314318 7.949713 7.997483 8.087856 41 H 5.790798 6.124671 5.892561 5.867712 5.777398 42 H 4.306619 5.248788 5.273361 4.272656 2.967532 43 H 4.679051 5.877258 6.294619 5.553839 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721360 3.029045 2.508473 1.400524 27 C 7.279204 5.973950 4.410346 3.779688 2.421918 28 C 7.450845 6.309428 5.209883 4.270528 2.794739 29 C 6.491334 5.521347 4.950596 3.765263 2.421938 30 C 5.131744 4.136489 3.768435 2.486132 1.399973 31 C 8.829007 7.727455 6.621138 5.705850 4.230074 32 H 6.300754 7.323044 9.049699 9.458542 10.885541 33 H 5.007874 6.460154 8.795784 8.607222 9.783394 34 H 2.958770 3.073027 4.309330 4.679902 6.007661 35 H 4.901570 5.297772 6.720954 6.269978 6.935775 36 H 1.085128 2.129157 4.479520 3.911484 4.949067 37 H 4.931959 3.482944 1.080086 2.211126 2.943510 38 H 6.288577 4.840791 2.737956 2.738087 2.162528 39 H 8.220292 6.865581 5.071768 4.653484 3.404588 40 H 6.952176 6.157071 5.889966 4.632744 3.404698 41 H 4.482505 3.743044 4.034688 2.678467 2.147336 42 H 2.758336 4.153777 6.486897 6.217219 7.368757 43 H 3.079319 4.114850 6.092302 6.150195 7.438010 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408132 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386045 0.000000 31 C 3.720100 2.453979 1.435336 2.454437 3.720808 32 H 11.916818 13.233453 13.607430 12.724181 11.350937 33 H 11.054364 12.178815 12.173468 11.038326 9.790426 34 H 6.978872 8.239916 8.644910 7.892742 6.566214 35 H 8.115100 8.935314 8.728399 7.651894 6.682200 36 H 6.252255 7.321432 7.322286 6.251620 4.964227 37 H 2.923185 4.253366 5.283251 5.303826 4.304286 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157154 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610647 9.731585 9.776945 8.708680 7.441628 43 H 8.506174 9.732192 10.013870 9.130697 7.814704 31 32 33 34 35 31 C 0.000000 32 H 15.015930 0.000000 33 H 13.462156 4.166288 0.000000 34 H 10.032580 5.508584 6.080925 0.000000 35 H 9.832766 7.931997 7.018528 4.190829 0.000000 36 H 8.640107 6.871117 4.871179 3.968232 5.152868 37 H 6.623095 9.745359 9.773944 5.012569 7.523041 38 H 4.583197 11.782338 11.260506 6.919294 8.556459 39 H 2.675308 14.049696 13.151037 9.044107 9.888345 40 H 2.676166 13.188631 11.224807 8.475719 7.744193 41 H 4.596528 10.717795 8.918674 6.129768 5.927807 42 H 11.084940 5.195140 2.573222 4.783080 6.261045 43 H 11.377333 4.811212 3.529806 4.756755 7.320695 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590244 2.280104 0.000000 39 H 8.311055 4.707121 2.454275 0.000000 40 H 6.582381 6.321491 4.956177 4.302433 0.000000 41 H 4.185660 4.775812 4.295743 4.955199 2.475998 42 H 2.492349 7.493151 8.823843 10.686774 8.987117 43 H 3.221968 6.970015 8.510257 10.583737 9.587320 41 42 43 41 H 0.000000 42 H 6.647883 0.000000 43 H 7.215538 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252961 0.0642916 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3161147480 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2819837260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000053 -0.000044 0.000029 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1804. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2528. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1232 324. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001704 -0.000000405 0.000000186 2 9 0.000000033 -0.000002381 -0.000000175 3 9 -0.000001088 0.000001167 -0.000000123 4 8 0.000001520 0.000000808 -0.000000136 5 1 0.000001749 0.000000661 0.000000464 6 7 0.000000643 0.000002123 0.000000194 7 7 0.000001414 0.000001166 0.000000128 8 7 0.000001041 0.000001886 0.000000331 9 7 0.000000080 0.000000188 -0.000000023 10 7 -0.000001830 -0.000001366 0.000000040 11 6 0.000001066 0.000001340 0.000000353 12 6 -0.000000566 0.000002383 -0.000000336 13 6 0.000000551 0.000002116 -0.000000048 14 6 0.000000197 0.000000210 0.000000521 15 6 -0.000000195 0.000000664 -0.000000553 16 6 0.000000224 -0.000000838 0.000000086 17 6 -0.000000868 -0.000001857 -0.000000142 18 6 -0.000001601 -0.000001319 -0.000000223 19 6 -0.000001547 -0.000000044 -0.000000254 20 6 -0.000001649 -0.000000513 0.000000407 21 6 0.000000649 0.000000774 -0.000000140 22 6 0.000000199 0.000000196 -0.000000013 23 6 0.000001277 -0.000000847 -0.000000075 24 6 0.000000540 -0.000000567 0.000000053 25 6 -0.000000021 -0.000000788 -0.000000087 26 6 0.000000504 -0.000001225 0.000000032 27 6 0.000000022 -0.000001306 0.000000107 28 6 -0.000000933 -0.000001000 -0.000000015 29 6 -0.000001389 -0.000000607 -0.000000189 30 6 -0.000000955 -0.000000323 0.000000008 31 6 -0.000001100 -0.000001685 -0.000000766 32 1 0.000001732 0.000001101 0.000000296 33 1 -0.000000667 0.000002416 0.000000240 34 1 0.000000969 -0.000000989 -0.000000010 35 1 -0.000002038 -0.000002096 -0.000000350 36 1 -0.000000572 0.000000982 0.000000100 37 1 0.000002017 -0.000000987 0.000000067 38 1 0.000001363 -0.000001015 0.000000056 39 1 0.000000592 -0.000001482 -0.000000153 40 1 -0.000002176 -0.000000756 -0.000000234 41 1 -0.000001405 -0.000000326 -0.000000061 42 1 -0.000000269 0.000002105 0.000000171 43 1 0.000000784 0.000002439 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002439 RMS 0.000001027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000495 RMS 0.000000119 Search for a local minimum. Step number 119 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 119 DE= 2.50D-11 DEPred=-4.76D-11 R=-5.25D-01 Trust test=-5.25D-01 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00176 0.00255 0.00334 0.01014 0.01110 Eigenvalues --- 0.01248 0.01499 0.01514 0.01587 0.01810 Eigenvalues --- 0.01884 0.01937 0.01999 0.02055 0.02097 Eigenvalues --- 0.02104 0.02152 0.02159 0.02176 0.02199 Eigenvalues --- 0.02213 0.02219 0.02228 0.02282 0.02387 Eigenvalues --- 0.02465 0.02535 0.02542 0.02602 0.02792 Eigenvalues --- 0.02817 0.03327 0.04844 0.05227 0.05461 Eigenvalues --- 0.05717 0.06019 0.06558 0.07192 0.07516 Eigenvalues --- 0.07698 0.08252 0.09097 0.10175 0.12214 Eigenvalues --- 0.13139 0.14774 0.15716 0.15879 0.15956 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16770 0.17926 0.18851 0.20224 0.20816 Eigenvalues --- 0.21994 0.22275 0.22849 0.22977 0.23856 Eigenvalues --- 0.23947 0.24447 0.24548 0.24754 0.24979 Eigenvalues --- 0.25022 0.25463 0.25688 0.26006 0.28111 Eigenvalues --- 0.29260 0.29710 0.30501 0.30764 0.32520 Eigenvalues --- 0.33150 0.33645 0.34317 0.34760 0.34968 Eigenvalues --- 0.35106 0.35158 0.35256 0.35349 0.35420 Eigenvalues --- 0.35422 0.35453 0.35636 0.35719 0.35814 Eigenvalues --- 0.36000 0.36193 0.36856 0.40595 0.41420 Eigenvalues --- 0.42397 0.42545 0.44214 0.45835 0.46608 Eigenvalues --- 0.46763 0.47854 0.48292 0.49041 0.50516 Eigenvalues --- 0.50705 0.51460 0.52366 0.52654 0.53400 Eigenvalues --- 0.55793 0.56472 0.57004 0.58399 0.61455 Eigenvalues --- 0.64815 0.68319 1.28441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.10028502D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44232 0.55768 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53305 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19183 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97343 0.00000 0.00001 -0.00000 0.00001 2.97344 R22 2.77512 -0.00000 -0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 0.00000 -0.00000 2.79376 R24 2.77577 -0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73614 0.00000 -0.00000 0.00000 -0.00000 2.73614 R29 2.55418 0.00000 0.00000 -0.00000 0.00000 2.55418 R30 2.05715 -0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 -0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 -0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 0.00000 -0.00000 0.00000 -0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 -0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 -0.00000 -0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 -0.00000 -0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 -0.00000 0.00000 1.55404 A2 1.86591 0.00000 0.00000 0.00000 0.00000 1.86591 A3 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D90 0.02159 -0.00000 -0.00000 0.00000 0.00000 0.02159 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13434 0.00000 0.00000 -0.00000 0.00000 3.13434 D94 -0.00618 0.00000 0.00000 -0.00000 0.00000 -0.00618 D95 -0.00685 0.00000 -0.00000 -0.00000 -0.00000 -0.00686 D96 3.13581 -0.00000 -0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00479 D98 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 -0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 -0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 -0.00000 0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 -0.00000 0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.297465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708113 5.250736 7.303204 2 9 0 -1.091599 8.017501 3.885244 3 9 0 3.926332 9.708370 4.030368 4 8 0 3.114435 5.636634 4.849330 5 1 0 3.289031 5.419103 3.911992 6 7 0 5.231347 7.470075 0.931280 7 7 0 4.367610 6.040633 2.442209 8 7 0 4.965559 7.083315 3.066978 9 7 0 2.060529 7.508349 8.471415 10 7 0 -0.517476 9.401944 15.385860 11 6 0 4.550976 6.321913 1.164589 12 6 0 5.469511 7.922532 2.151275 13 6 0 4.957406 7.164347 4.517641 14 6 0 3.556740 6.923824 5.050509 15 6 0 2.444229 8.031707 4.946889 16 6 0 1.085427 7.559551 4.605754 17 6 0 0.142490 8.435622 4.209724 18 6 0 0.383090 9.855034 4.363988 19 6 0 1.672055 10.260686 4.334321 20 6 0 2.684697 9.396683 4.460479 21 6 0 3.107308 7.546319 6.302345 22 6 0 2.326277 6.878720 7.363700 23 6 0 1.051725 5.472444 8.871415 24 6 0 1.337755 6.723948 9.342314 25 6 0 0.940416 7.282701 10.649317 26 6 0 0.404813 6.470869 11.657051 27 6 0 0.025999 7.010879 12.875444 28 6 0 0.185208 8.382426 13.105092 29 6 0 0.725784 9.203166 12.109294 30 6 0 1.099001 8.652059 10.893519 31 6 0 -0.203380 8.946377 14.366498 32 1 0 4.181029 5.675220 0.382408 33 1 0 5.988433 8.832194 2.413358 34 1 0 0.853047 6.506337 4.692669 35 1 0 -0.451543 10.488790 4.658583 36 1 0 3.749354 8.320815 6.709083 37 1 0 0.490884 4.681435 9.347174 38 1 0 0.289928 5.404111 11.500370 39 1 0 -0.386455 6.375174 13.650489 40 1 0 0.849698 10.264949 12.289420 41 1 0 1.518087 9.281381 10.117689 42 1 0 5.348610 8.135690 4.806472 43 1 0 5.602518 6.381434 4.924245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213045 0.000000 3 F 5.958393 5.297144 0.000000 4 O 2.854497 4.928358 4.231893 0.000000 5 H 3.745393 5.093360 4.337969 0.977960 0.000000 6 N 7.611837 7.000373 4.039477 4.816010 4.106547 7 N 5.596975 5.982752 4.021103 2.743701 1.926109 8 N 5.649328 6.183157 2.983124 2.948954 2.508863 9 N 2.566267 5.588212 5.295678 4.211120 5.163574 10 N 9.354950 11.597865 12.197891 11.763792 12.728007 11 C 6.849225 6.489656 4.480063 4.013799 3.155281 12 C 6.915850 6.787034 3.016887 4.248673 3.757895 13 C 4.688195 6.141520 2.787939 2.416706 2.489209 14 C 3.360250 4.915387 2.988475 1.375852 1.905801 15 C 3.718587 3.691798 2.418231 2.488990 2.934349 16 C 3.604803 2.338439 3.608217 2.806031 3.149396 17 C 4.707896 1.342792 3.996188 4.132298 4.369067 18 C 5.620875 2.404252 3.561935 5.048832 5.322244 19 C 5.823673 3.587664 2.340770 4.871094 5.121904 20 C 5.120906 4.061213 1.350482 3.804452 4.060444 21 C 2.868652 4.867773 3.241473 2.399626 3.204974 22 C 1.742446 5.007830 4.655985 2.913078 3.869324 23 C 1.714434 5.994419 7.045720 4.523151 5.440980 24 C 2.542732 6.111846 6.619991 4.952348 5.915953 25 C 3.989325 7.100825 7.655721 6.409036 7.374316 26 C 4.705666 8.064261 9.002711 7.374487 8.331318 27 C 6.080910 9.115154 10.036157 8.708932 9.670812 28 C 6.766728 9.314988 9.904784 9.180269 10.145348 29 C 6.299617 8.505509 8.704470 8.434031 9.385368 30 C 4.983008 7.370028 7.497495 7.048899 7.999372 31 C 8.197663 10.559756 11.156646 10.608430 11.573042 32 H 7.361584 6.749574 5.444151 4.592658 3.649551 33 H 7.420146 7.277158 2.763090 4.940186 4.602376 34 H 3.020359 2.591757 4.487398 2.427921 2.779488 35 H 6.252627 2.667395 4.491047 6.024617 6.344370 36 H 3.734304 5.612566 3.021945 3.326655 4.056544 37 H 2.446132 6.592896 8.083367 5.293961 6.157515 38 H 4.432942 8.168756 9.356870 7.229677 8.159554 39 H 6.777875 9.927461 11.056991 9.500634 10.452826 40 H 7.123311 8.913464 8.831047 9.050153 9.980675 41 H 4.919708 6.873952 6.560293 6.602129 7.520911 42 H 5.273504 6.506837 2.257993 3.352411 3.524458 43 H 4.701523 6.969035 3.831073 2.598250 2.702399 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179803 6.620281 6.150430 0.000000 10 N 15.675330 14.237295 13.681907 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408451 12 C 1.322811 2.200085 1.340435 7.192834 14.600922 13 C 3.609779 2.432695 1.452947 4.913508 12.373333 14 C 4.480039 2.870673 2.438156 3.779274 11.382434 15 C 4.920222 3.733255 3.284908 3.583770 10.937155 16 C 5.540615 4.214351 4.201197 3.987077 11.053253 17 C 6.130003 5.168338 5.137762 4.764526 11.237230 18 C 6.401337 5.841172 5.510325 5.019132 11.067881 19 C 5.660102 5.353031 4.748580 4.984157 11.299027 20 C 4.759463 4.262473 3.534947 4.476940 11.384985 21 C 5.776305 4.330831 3.759664 2.408744 9.954529 22 C 7.082737 5.393561 5.046730 1.301571 8.877423 23 C 9.192688 7.256212 7.183626 2.307076 7.767970 24 C 9.298509 7.566927 7.257407 1.377009 6.865711 25 C 10.624851 8.980257 8.586815 2.459437 5.389942 26 C 11.804067 10.040028 9.744990 3.737117 4.831753 27 C 13.037238 11.342105 10.982282 4.876707 3.509237 28 C 13.209754 11.690746 11.193890 5.074623 2.595205 29 C 12.175866 10.803566 10.209453 4.229435 3.510142 30 C 10.849865 9.430163 8.869384 2.845909 4.832852 31 C 14.567801 13.096792 12.564557 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560894 16.157599 33 H 2.150605 3.228112 2.128866 7.340370 14.523680 34 H 5.852038 4.199238 4.459655 4.091572 11.162760 35 H 7.436442 6.922619 6.593593 5.452634 10.782396 36 H 6.025204 4.877262 4.034290 2.572555 9.729395 37 H 10.053646 8.034610 8.076670 3.349953 7.730830 38 H 11.848692 9.954041 9.787919 4.091139 5.633081 39 H 13.947644 12.179432 11.880918 5.839060 3.491421 40 H 12.490697 11.277770 10.588510 4.862316 3.493120 41 H 10.072698 8.805408 8.150404 2.479537 5.649043 42 H 3.933689 3.307773 2.068831 4.963550 12.162969 43 H 4.155319 2.793142 2.085136 5.137902 12.490925 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614093 1.517783 0.000000 15 C 4.654845 4.120645 2.693071 1.573475 0.000000 16 C 5.038193 5.037500 3.893093 2.590240 1.478393 17 C 5.759806 5.733901 4.989426 3.827473 2.450420 18 C 6.331696 5.873869 5.309216 4.374398 2.812932 19 C 5.818017 4.965211 4.518236 3.898667 2.437178 20 C 4.878535 3.906499 3.186189 2.687680 1.468870 21 C 5.475389 4.790921 2.598834 1.468531 1.585098 22 C 6.609713 6.175665 3.886448 2.620482 2.680348 23 C 8.506558 8.407143 6.088697 4.793843 4.887821 24 C 8.795545 8.379681 6.047586 4.835643 4.717444 25 C 10.194083 9.650845 7.331281 6.190364 5.944758 26 C 11.282935 10.868223 8.495775 7.333908 7.184824 27 C 12.573553 12.061125 9.705422 8.585064 8.351761 28 C 12.879490 12.170516 9.899591 8.852742 8.472452 29 C 11.946560 11.104283 8.927296 7.939531 7.458244 30 C 10.582901 9.801040 7.599500 6.570239 6.128366 31 C 14.275228 13.507096 11.260965 10.247774 9.827283 32 H 1.080222 3.136796 4.463229 4.872363 5.422546 33 H 3.150749 1.079561 2.876236 4.063197 4.429554 34 H 5.114298 5.456742 4.160453 2.759040 2.218838 35 H 7.388915 6.923233 6.350474 5.378561 3.808657 36 H 5.948078 4.887861 2.756670 2.177051 2.211846 37 H 9.280637 9.331260 7.031292 5.734903 5.865355 38 H 11.217275 10.980715 8.581509 7.387983 7.381963 39 H 13.426792 12.996867 10.610775 9.476785 9.301049 40 H 12.369675 11.384708 9.321349 8.419799 7.838536 41 H 9.905295 8.995775 6.904440 5.948991 5.399684 42 H 4.146001 2.666482 1.086266 2.176918 2.909632 43 H 3.904394 3.175222 1.092908 2.120222 3.563525 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447901 0.000000 19 C 2.777398 2.384524 1.351616 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639432 3.736317 4.063097 3.647034 2.644791 22 C 3.099921 4.140100 4.651096 4.587248 3.859701 23 C 4.749002 5.598079 6.322267 6.625503 6.125570 24 C 4.816317 5.540935 5.958088 6.140055 5.726262 25 C 6.051639 6.590468 6.814167 7.020176 6.768542 26 C 7.167235 7.706603 8.040013 8.342122 8.096228 27 C 8.355311 8.782834 8.981182 9.285556 9.141793 28 C 8.586400 8.895629 8.866489 9.092030 9.055688 29 C 7.689859 7.958176 7.780240 7.903416 7.898048 30 C 6.381986 6.755359 6.677908 6.777843 6.667301 31 C 9.942658 10.175488 10.060806 10.290251 10.328261 32 H 5.565079 6.211116 6.910005 6.552791 5.720049 33 H 5.519573 6.128560 6.022544 4.935768 3.927343 34 H 1.082042 2.111934 3.397449 3.859317 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478509 4.389697 4.380073 3.703751 2.710574 37 H 5.578360 6.372495 7.184003 7.592886 7.136258 38 H 7.267357 7.897171 8.411144 8.766348 8.440119 39 H 9.239936 9.677461 9.946895 10.301731 10.149767 40 H 8.149446 8.314329 7.949731 7.997493 8.087856 41 H 5.790796 6.124673 5.892569 5.867716 5.777395 42 H 4.306617 5.248785 5.273360 4.272656 2.967532 43 H 4.679050 5.877255 6.294618 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093680 4.721359 3.029045 2.508472 1.400524 27 C 7.279203 5.973949 4.410345 3.779688 2.421918 28 C 7.450846 6.309428 5.209881 4.270527 2.794738 29 C 6.491337 5.521349 4.950595 3.765263 2.421938 30 C 5.131747 4.136491 3.768434 2.486132 1.399973 31 C 8.829008 7.727454 6.621136 5.705849 4.230073 32 H 6.300758 7.323043 9.049690 9.458539 10.885541 33 H 5.007851 6.460134 8.795766 8.607203 9.783375 34 H 2.958769 3.073025 4.309330 4.679904 6.007665 35 H 4.901582 5.297787 6.720974 6.270005 6.935810 36 H 1.085128 2.129156 4.479520 3.911483 4.949066 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288573 4.840788 2.737957 2.738086 2.162528 39 H 8.220290 6.865579 5.071768 4.653483 3.404588 40 H 6.952180 6.157073 5.889964 4.632744 3.404698 41 H 4.482511 3.743048 4.034686 2.678467 2.147337 42 H 2.758338 4.153779 6.486899 6.217221 7.368759 43 H 3.079317 4.114850 6.092302 6.150192 7.438007 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916813 13.233451 13.607433 12.724189 11.350944 33 H 11.054344 12.178795 12.173450 11.038309 9.790409 34 H 6.978881 8.239926 8.644916 7.892744 6.566213 35 H 8.115145 8.935364 8.728444 7.651930 6.682230 36 H 6.252250 7.321428 7.322285 6.251623 4.964231 37 H 2.923185 4.253365 5.283248 5.303823 4.304283 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610644 9.731583 9.776946 8.708687 7.441636 43 H 8.506164 9.732181 10.013864 9.130698 7.814707 31 32 33 34 35 31 C 0.000000 32 H 15.015935 0.000000 33 H 13.462138 4.166288 0.000000 34 H 10.032587 5.508590 6.080876 0.000000 35 H 9.832815 7.932015 7.018450 4.190830 0.000000 36 H 8.640106 6.871123 4.871164 3.968230 5.152883 37 H 6.623092 9.745348 9.773927 5.012569 7.523060 38 H 4.583197 11.782328 11.260484 6.919306 8.556506 39 H 2.675308 14.049690 13.151017 9.044120 9.888399 40 H 2.676166 13.188643 11.224793 8.475718 7.744224 41 H 4.596527 10.717805 8.918659 6.129762 5.927825 42 H 11.084940 5.195142 2.573225 4.783077 6.261048 43 H 11.377326 4.811200 3.529830 4.756753 7.320698 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590236 2.280109 0.000000 39 H 8.311049 4.707121 2.454275 0.000000 40 H 6.582387 6.321487 4.956178 4.302434 0.000000 41 H 4.185670 4.775808 4.295743 4.955199 2.475998 42 H 2.492352 7.493154 8.823835 10.686768 8.987127 43 H 3.221966 6.970015 8.510241 10.583722 9.587325 41 42 43 41 H 0.000000 42 H 6.647897 0.000000 43 H 7.215548 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252957 0.0642916 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3158863161 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2817553007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000033 0.000026 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1872 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2253 2162. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001669 -0.000000305 0.000000031 2 9 -0.000000196 -0.000002518 -0.000000205 3 9 -0.000001340 0.000001114 -0.000000036 4 8 0.000001518 0.000000646 0.000000190 5 1 0.000001728 0.000000651 0.000000107 6 7 0.000000466 0.000001911 0.000000338 7 7 0.000001246 0.000001293 0.000000206 8 7 0.000000658 0.000002022 0.000000110 9 7 -0.000000027 -0.000000095 -0.000000109 10 7 -0.000001679 -0.000001556 -0.000000316 11 6 0.000001182 0.000001451 0.000000101 12 6 -0.000000009 0.000002075 0.000000086 13 6 0.000000302 0.000001901 0.000000208 14 6 0.000000522 0.000000872 0.000000106 15 6 -0.000000149 0.000000064 0.000000185 16 6 0.000000043 -0.000000902 -0.000000073 17 6 -0.000000370 -0.000001593 -0.000000170 18 6 -0.000001406 -0.000001284 -0.000000239 19 6 -0.000001973 -0.000000689 -0.000000162 20 6 -0.000001159 0.000000424 -0.000000086 21 6 0.000000065 0.000000629 0.000000037 22 6 0.000000471 0.000000222 0.000000129 23 6 0.000001459 -0.000000706 0.000000064 24 6 0.000000504 -0.000000363 0.000000000 25 6 0.000000028 -0.000000670 -0.000000049 26 6 0.000000561 -0.000000982 -0.000000070 27 6 0.000000102 -0.000001263 -0.000000097 28 6 -0.000000850 -0.000001183 -0.000000215 29 6 -0.000001387 -0.000000766 -0.000000167 30 6 -0.000000942 -0.000000655 -0.000000149 31 6 -0.000001453 -0.000001209 0.000000063 32 1 0.000001690 0.000001111 0.000000177 33 1 -0.000000676 0.000002475 0.000000125 34 1 0.000000889 -0.000001054 -0.000000024 35 1 -0.000001958 -0.000002009 -0.000000241 36 1 -0.000000519 0.000001115 0.000000033 37 1 0.000001964 -0.000001113 0.000000080 38 1 0.000001317 -0.000001139 0.000000004 39 1 0.000000505 -0.000001492 -0.000000054 40 1 -0.000002169 -0.000000660 -0.000000167 41 1 -0.000001352 -0.000000311 -0.000000113 42 1 -0.000000298 0.000002199 0.000000124 43 1 0.000001020 0.000002341 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002518 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000047 Search for a local minimum. Step number 120 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 120 DE= -6.82D-11 DEPred=-5.30D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00132 0.00242 0.00349 0.01007 0.01112 Eigenvalues --- 0.01241 0.01504 0.01509 0.01588 0.01810 Eigenvalues --- 0.01885 0.01933 0.01999 0.02073 0.02098 Eigenvalues --- 0.02105 0.02152 0.02159 0.02175 0.02199 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02390 Eigenvalues --- 0.02466 0.02538 0.02560 0.02608 0.02799 Eigenvalues --- 0.02817 0.03329 0.04914 0.05206 0.05574 Eigenvalues --- 0.05913 0.06026 0.06556 0.07171 0.07551 Eigenvalues --- 0.07705 0.08257 0.09163 0.10168 0.12181 Eigenvalues --- 0.13191 0.15112 0.15774 0.15890 0.15965 Eigenvalues --- 0.16001 0.16004 0.16012 0.16046 0.16126 Eigenvalues --- 0.16781 0.17942 0.18895 0.20320 0.20817 Eigenvalues --- 0.22012 0.22522 0.22849 0.22981 0.23857 Eigenvalues --- 0.23940 0.24449 0.24572 0.24842 0.24977 Eigenvalues --- 0.25024 0.25435 0.25809 0.26017 0.28098 Eigenvalues --- 0.29216 0.29944 0.30458 0.30785 0.32524 Eigenvalues --- 0.33204 0.33632 0.34333 0.34760 0.34990 Eigenvalues --- 0.35115 0.35171 0.35257 0.35348 0.35420 Eigenvalues --- 0.35424 0.35455 0.35634 0.35738 0.35811 Eigenvalues --- 0.36001 0.36199 0.36967 0.40603 0.41362 Eigenvalues --- 0.42361 0.42546 0.44184 0.45845 0.46636 Eigenvalues --- 0.46860 0.47892 0.48300 0.49059 0.50574 Eigenvalues --- 0.50744 0.51505 0.52400 0.52627 0.53430 Eigenvalues --- 0.55740 0.56536 0.57001 0.58415 0.61472 Eigenvalues --- 0.64820 0.68596 1.28514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-4.20065265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54116 0.45884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 -0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 -0.00000 0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 0.00000 2.74567 R13 2.45961 -0.00000 -0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 -0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 -0.00000 0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 -0.00000 0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 -0.00000 0.00000 2.06530 R21 2.97344 -0.00000 -0.00000 0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 0.00000 0.00000 -0.00000 0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73614 -0.00000 0.00000 -0.00000 -0.00000 2.73614 R29 2.55418 -0.00000 -0.00000 0.00000 0.00000 2.55418 R30 2.05715 -0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 -0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 -0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 -0.00000 -0.00000 0.00000 0.00000 2.64661 R38 2.64557 -0.00000 -0.00000 0.00000 -0.00000 2.64557 R39 2.61820 0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04904 0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 -0.00000 0.00000 -0.00000 2.64509 R42 2.04836 0.00000 0.00000 -0.00000 0.00000 2.04836 R43 2.64390 0.00000 -0.00000 0.00000 -0.00000 2.64390 R44 2.71239 0.00000 0.00000 -0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 -0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 -0.00000 -0.00000 -0.00000 1.55404 A2 1.86591 -0.00000 -0.00000 0.00000 -0.00000 1.86591 A3 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0.00000 2.11846 A59 2.08780 -0.00000 -0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 -0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 -0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 -0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 -0.00000 0.00000 2.08874 A65 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 -0.00000 -0.00000 0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 -0.00000 0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 -0.00000 0.00000 2.09253 A69 2.09395 0.00000 0.00000 -0.00000 0.00000 2.09395 A70 2.08875 0.00000 0.00000 -0.00000 0.00000 2.08875 A71 2.09494 -0.00000 -0.00000 0.00000 -0.00000 2.09494 A72 2.09949 0.00000 -0.00000 0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 -0.00000 0.00000 -0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 A77 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D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.882252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708083 5.250750 7.303195 2 9 0 -1.091601 8.017468 3.885193 3 9 0 3.926316 9.708375 4.030366 4 8 0 3.114439 5.636637 4.849339 5 1 0 3.289040 5.419104 3.912001 6 7 0 5.231371 7.470076 0.931293 7 7 0 4.367622 6.040640 2.442222 8 7 0 4.965566 7.083323 3.066991 9 7 0 2.060518 7.508355 8.471415 10 7 0 -0.517427 9.401932 15.385888 11 6 0 4.550998 6.321914 1.164602 12 6 0 5.469524 7.922538 2.151289 13 6 0 4.957403 7.164361 4.517654 14 6 0 3.556734 6.923832 5.050513 15 6 0 2.444215 8.031706 4.946878 16 6 0 1.085421 7.559538 4.605730 17 6 0 0.142482 8.435599 4.209686 18 6 0 0.383069 9.855014 4.363944 19 6 0 1.672032 10.260676 4.334290 20 6 0 2.684679 9.396681 4.460464 21 6 0 3.107287 7.546330 6.302342 22 6 0 2.326257 6.878730 7.363697 23 6 0 1.051701 5.472455 8.871409 24 6 0 1.337742 6.723955 9.342314 25 6 0 0.940415 7.282703 10.649323 26 6 0 0.404785 6.470875 11.657045 27 6 0 0.025984 7.010881 12.875444 28 6 0 0.185233 8.382420 13.105109 29 6 0 0.725834 9.203157 12.109322 30 6 0 1.099039 8.652054 10.893541 31 6 0 -0.203341 8.946367 14.366522 32 1 0 4.181057 5.675218 0.382421 33 1 0 5.988444 8.832200 2.413372 34 1 0 0.853048 6.506322 4.692648 35 1 0 -0.451572 10.488766 4.658528 36 1 0 3.749324 8.320833 6.709081 37 1 0 0.490860 4.681445 9.347167 38 1 0 0.289869 5.404122 11.500351 39 1 0 -0.386490 6.375178 13.650480 40 1 0 0.849779 10.264934 12.289461 41 1 0 1.518144 9.281373 10.117719 42 1 0 5.348598 8.135708 4.806484 43 1 0 5.602517 6.381454 4.924265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213031 0.000000 3 F 5.958388 5.297144 0.000000 4 O 2.854498 4.928357 4.231892 0.000000 5 H 3.745392 5.093351 4.337969 0.977960 0.000000 6 N 7.611839 7.000366 4.039480 4.816012 4.106550 7 N 5.596975 5.982736 4.021098 2.743701 1.926109 8 N 5.649331 6.183150 2.983123 2.948954 2.508865 9 N 2.566267 5.588245 5.295679 4.211119 5.163573 10 N 9.354952 11.597948 12.197895 11.763791 12.728008 11 C 6.849225 6.489641 4.480061 4.013800 3.155283 12 C 6.915853 6.787031 3.016892 4.248675 3.757898 13 C 4.688201 6.141517 2.787938 2.416706 2.489210 14 C 3.360252 4.915387 2.988473 1.375852 1.905800 15 C 3.718579 3.691798 2.418231 2.488990 2.934346 16 C 3.604792 2.338439 3.608217 2.806031 3.149389 17 C 4.707884 1.342792 3.996187 4.132297 4.369060 18 C 5.620863 2.404252 3.561935 5.048831 5.322237 19 C 5.823663 3.587664 2.340770 4.871094 5.121900 20 C 5.120898 4.061213 1.350482 3.804451 4.060441 21 C 2.868652 4.867776 3.241470 2.399625 3.204973 22 C 1.742446 5.007840 4.655983 2.913078 3.869322 23 C 1.714434 5.994429 7.045717 4.523151 5.440979 24 C 2.542733 6.111878 6.619991 4.952347 5.915953 25 C 3.989325 7.100874 7.655722 6.409035 7.374316 26 C 4.705666 8.064291 9.002712 7.374486 8.331317 27 C 6.080911 9.115198 10.036159 8.708931 9.670811 28 C 6.766730 9.315059 9.904788 9.180268 10.145348 29 C 6.299618 8.505599 8.704474 8.434030 9.385369 30 C 4.983010 7.370111 7.497499 7.048898 7.999373 31 C 8.197665 10.559834 11.156650 10.608429 11.573042 32 H 7.361582 6.749553 5.444148 4.592659 3.649552 33 H 7.420151 7.277162 2.763100 4.940188 4.602379 34 H 3.020348 2.591756 4.487398 2.427920 2.779480 35 H 6.252614 2.667395 4.491047 6.024616 6.344363 36 H 3.734307 5.612568 3.021939 3.326654 4.056543 37 H 2.446132 6.592904 8.083363 5.293961 6.157514 38 H 4.432942 8.168762 9.356871 7.229677 8.159553 39 H 6.777875 9.927493 11.056993 9.500633 10.452825 40 H 7.123312 8.913573 8.831053 9.050152 9.980676 41 H 4.919710 6.874053 6.560297 6.602128 7.520913 42 H 5.273509 6.506836 2.257992 3.352411 3.524460 43 H 4.701533 6.969033 3.831072 2.598248 2.702400 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179805 6.620278 6.150427 0.000000 10 N 15.675332 14.237292 13.681899 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408453 12 C 1.322811 2.200085 1.340435 7.192835 14.600918 13 C 3.609779 2.432695 1.452947 4.913502 12.373318 14 C 4.480040 2.870671 2.438155 3.779273 11.382431 15 C 4.920222 3.733248 3.284907 3.583780 10.937174 16 C 5.540613 4.214340 4.201193 3.987098 11.053295 17 C 6.129998 5.168323 5.137756 4.764555 11.237294 18 C 6.401332 5.841158 5.510320 5.019159 11.067945 19 C 5.660099 5.353021 4.748577 4.984175 11.299071 20 C 4.759464 4.262466 3.534945 4.476950 11.385007 21 C 5.776306 4.330829 3.759664 2.408743 9.954527 22 C 7.082739 5.393559 5.046730 1.301571 8.877423 23 C 9.192691 7.256212 7.183627 2.307075 7.767972 24 C 9.298511 7.566926 7.257405 1.377009 6.865712 25 C 10.624853 8.980255 8.586812 2.459437 5.389943 26 C 11.804070 10.040027 9.744990 3.737118 4.831753 27 C 13.037241 11.342104 10.982280 4.876708 3.509238 28 C 13.209756 11.690743 11.193884 5.074623 2.595205 29 C 12.175868 10.803562 10.209445 4.229433 3.510142 30 C 10.849867 9.430160 8.869376 2.845906 4.832852 31 C 14.567803 13.096789 12.564550 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560894 16.157604 33 H 2.150605 3.228112 2.128865 7.340371 14.523674 34 H 5.852036 4.199227 4.459652 4.091594 11.162802 35 H 7.436437 6.922605 6.593588 5.452665 10.782477 36 H 6.025204 4.877259 4.034289 2.572549 9.729384 37 H 10.053648 8.034610 8.076671 3.349953 7.730833 38 H 11.848696 9.954041 9.787922 4.091143 5.633081 39 H 13.947647 12.179431 11.880917 5.839062 3.491421 40 H 12.490699 11.277766 10.588498 4.862313 3.493120 41 H 10.072700 8.805404 8.150393 2.479532 5.649043 42 H 3.933689 3.307773 2.068831 4.963543 12.162950 43 H 4.155318 2.793145 2.085136 5.137892 12.490899 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481069 2.537082 0.000000 14 C 4.056004 3.614094 1.517783 0.000000 15 C 4.654840 4.120647 2.693071 1.573475 0.000000 16 C 5.038184 5.037501 3.893092 2.590240 1.478393 17 C 5.759793 5.733900 4.989424 3.827473 2.450420 18 C 6.331684 5.873869 5.309215 4.374397 2.812932 19 C 5.818007 4.965212 4.518235 3.898667 2.437179 20 C 4.878529 3.906502 3.186189 2.687679 1.468870 21 C 5.475388 4.790923 2.598835 1.468531 1.585098 22 C 6.609712 6.175666 3.886447 2.620482 2.680350 23 C 8.506558 8.407145 6.088697 4.793843 4.887822 24 C 8.795546 8.379682 6.047582 4.835642 4.717452 25 C 10.194084 9.650845 7.331273 6.190363 5.944770 26 C 11.282935 10.868225 8.495773 7.333909 7.184831 27 C 12.573554 12.061126 9.705416 8.585064 8.351771 28 C 12.879491 12.170514 9.899579 8.852741 8.472469 29 C 11.946562 11.104279 8.927278 7.939528 7.458266 30 C 10.582903 9.801036 7.599483 6.570236 6.128387 31 C 14.275230 13.507092 11.260951 10.247772 9.827301 32 H 1.080222 3.136796 4.463229 4.872361 5.422539 33 H 3.150749 1.079561 2.876236 4.063200 4.429560 34 H 5.114289 5.456741 4.160453 2.759040 2.218838 35 H 7.388902 6.923233 6.350474 5.378561 3.808657 36 H 5.948076 4.887862 2.756671 2.177051 2.211845 37 H 9.280638 9.331262 7.031292 5.734904 5.865355 38 H 11.217276 10.980720 8.581514 7.387987 7.381965 39 H 13.426793 12.996869 10.610773 9.476786 9.301056 40 H 12.369677 11.384700 9.321326 8.419794 7.838562 41 H 9.905297 8.995769 6.904417 5.948986 5.399710 42 H 4.146001 2.666482 1.086266 2.176917 2.909634 43 H 3.904395 3.175220 1.092908 2.120221 3.563525 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777398 2.384524 1.351616 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639434 3.736319 4.063099 3.647035 2.644790 22 C 3.099928 4.140109 4.651103 4.587252 3.859702 23 C 4.749007 5.598086 6.322272 6.625506 6.125569 24 C 4.816336 5.540961 5.958112 6.140070 5.726270 25 C 6.051667 6.590508 6.814205 7.020201 6.768554 26 C 7.167251 7.706627 8.040036 8.342137 8.096235 27 C 8.355334 8.782868 8.981216 9.285578 9.141804 28 C 8.586437 8.895685 8.866545 9.092067 9.055707 29 C 7.689907 7.958247 7.780314 7.903465 7.898072 30 C 6.382033 6.755426 6.677975 6.777888 6.667323 31 C 9.942698 10.175549 10.060868 10.290292 10.328282 32 H 5.565067 6.211099 6.909988 6.552778 5.720042 33 H 5.519578 6.128565 6.022550 4.935776 3.927352 34 H 1.082042 2.111934 3.397449 3.859317 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478510 4.389699 4.380074 3.703750 2.710571 37 H 5.578364 6.372500 7.184006 7.592886 7.136256 38 H 7.267360 7.897176 8.411149 8.766352 8.440122 39 H 9.239952 9.677486 9.946920 10.301748 10.149775 40 H 8.149504 8.314416 7.949822 7.997554 8.087887 41 H 5.790854 6.124756 5.892655 5.867774 5.777425 42 H 4.306617 5.248785 5.273361 4.272657 2.967533 43 H 4.679049 5.877254 6.294618 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721360 3.029045 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491333 5.521347 4.950597 3.765263 2.421938 30 C 5.131744 4.136490 3.768436 2.486132 1.399973 31 C 8.829006 7.727455 6.621137 5.705849 4.230074 32 H 6.300755 7.323042 9.049691 9.458540 10.885543 33 H 5.007855 6.460137 8.795769 8.607204 9.783375 34 H 2.958772 3.073034 4.309338 4.679924 6.007693 35 H 4.901585 5.297795 6.720980 6.270032 6.935855 36 H 1.085128 2.129155 4.479519 3.911479 4.949060 37 H 4.931959 3.482944 1.080086 2.211126 2.943510 38 H 6.288577 4.840791 2.737955 2.738087 2.162528 39 H 8.220292 6.865581 5.071767 4.653484 3.404588 40 H 6.952175 6.157071 5.889967 4.632744 3.404698 41 H 4.482505 3.743045 4.034689 2.678467 2.147337 42 H 2.758339 4.153778 6.486899 6.217216 7.368749 43 H 3.079319 4.114849 6.092302 6.150185 7.437993 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916814 13.233453 13.607437 12.724195 11.350949 33 H 11.054347 12.178796 12.173446 11.038302 9.790403 34 H 6.978898 8.239950 8.644953 7.892791 6.566259 35 H 8.115173 8.935405 8.728513 7.652020 6.682312 36 H 6.252250 7.321426 7.322275 6.251607 4.964215 37 H 2.923184 4.253365 5.283252 5.303828 4.304287 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610641 9.731576 9.776931 8.708664 7.441615 43 H 8.506159 9.732171 10.013842 9.130667 7.814678 31 32 33 34 35 31 C 0.000000 32 H 15.015940 0.000000 33 H 13.462133 4.166288 0.000000 34 H 10.032627 5.508579 6.080880 0.000000 35 H 9.832892 7.931997 7.018457 4.190829 0.000000 36 H 8.640096 6.871121 4.871167 3.968232 5.152885 37 H 6.623095 9.745349 9.773930 5.012575 7.523064 38 H 4.583197 11.782327 11.260491 6.919309 8.556511 39 H 2.675308 14.049691 13.151020 9.044136 9.888430 40 H 2.676166 13.188651 11.224782 8.475774 7.744337 41 H 4.596527 10.717812 8.918649 6.129817 5.927930 42 H 11.084923 5.195142 2.573225 4.783078 6.261050 43 H 11.377301 4.811202 3.529827 4.756752 7.320698 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590243 2.280101 0.000000 39 H 8.311050 4.707119 2.454275 0.000000 40 H 6.582365 6.321492 4.956177 4.302434 0.000000 41 H 4.185644 4.775814 4.295743 4.955199 2.475998 42 H 2.492353 7.493154 8.823841 10.686766 8.987097 43 H 3.221969 6.970016 8.510248 10.583717 9.587286 41 42 43 41 H 0.000000 42 H 6.647868 0.000000 43 H 7.215511 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252947 0.0642915 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3151755679 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2810445706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000002 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2493 2410. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1746. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1232 324. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001678 -0.000000285 0.000000170 2 9 -0.000000133 -0.000002465 -0.000000208 3 9 -0.000001479 0.000001146 0.000000038 4 8 0.000001526 0.000000714 0.000000110 5 1 0.000001752 0.000000656 0.000000213 6 7 0.000000196 0.000001941 0.000000038 7 7 0.000001583 0.000001399 0.000000069 8 7 0.000000358 0.000001766 0.000000279 9 7 -0.000000031 0.000000036 0.000000005 10 7 -0.000001711 -0.000001506 -0.000000165 11 6 0.000001163 0.000001290 0.000000274 12 6 0.000000124 0.000002162 0.000000289 13 6 0.000000480 0.000001963 0.000000090 14 6 0.000000390 0.000000515 0.000000002 15 6 -0.000000192 0.000000472 0.000000042 16 6 0.000000134 -0.000000875 -0.000000019 17 6 -0.000000500 -0.000001804 -0.000000124 18 6 -0.000001521 -0.000001330 -0.000000179 19 6 -0.000001615 -0.000000580 -0.000000127 20 6 -0.000001176 0.000000189 -0.000000222 21 6 0.000000193 0.000000762 -0.000000035 22 6 0.000000447 0.000000110 0.000000003 23 6 0.000001453 -0.000000677 0.000000072 24 6 0.000000401 -0.000000609 0.000000027 25 6 0.000000046 -0.000000716 -0.000000039 26 6 0.000000559 -0.000001026 -0.000000034 27 6 0.000000153 -0.000001213 -0.000000081 28 6 -0.000000856 -0.000001093 -0.000000112 29 6 -0.000001435 -0.000000803 -0.000000148 30 6 -0.000000992 -0.000000531 -0.000000058 31 6 -0.000001365 -0.000001359 -0.000000331 32 1 0.000001722 0.000001123 0.000000184 33 1 -0.000000646 0.000002638 0.000000150 34 1 0.000000890 -0.000001068 0.000000001 35 1 -0.000002033 -0.000001949 -0.000000299 36 1 -0.000000472 0.000001104 0.000000093 37 1 0.000001957 -0.000001059 0.000000062 38 1 0.000001351 -0.000001123 0.000000018 39 1 0.000000553 -0.000001509 -0.000000066 40 1 -0.000002212 -0.000000685 -0.000000212 41 1 -0.000001401 -0.000000293 -0.000000130 42 1 -0.000000302 0.000002174 0.000000128 43 1 0.000000961 0.000002396 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002638 RMS 0.000001008 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 0.000000052 Search for a local minimum. Step number 121 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 121 DE= 5.82D-11 DEPred=-1.88D-11 R=-3.09D+00 Trust test=-3.09D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.98939039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73614 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55418 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64390 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86591 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79410 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 -0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 -0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87610 0.00000 0.00000 0.00000 0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00623 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A26 2.02659 -0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 -0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A30 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A31 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A34 2.10833 0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 -0.00000 0.00000 -0.00000 -0.00000 2.07570 A36 2.08296 -0.00000 0.00000 0.00000 0.00000 2.08296 A37 2.03795 -0.00000 0.00000 0.00000 0.00000 2.03795 A38 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 0.00000 0.00000 -0.00000 -0.00000 2.16806 A40 2.12496 0.00000 0.00000 -0.00000 -0.00000 2.12495 A41 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 -0.00000 0.00000 -0.00000 -0.00000 2.11427 A43 2.10334 0.00000 0.00000 0.00000 0.00000 2.10335 A44 2.19285 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.44632 D42 -0.10411 0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07994 -0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 -0.00000 0.00000 -0.00000 -0.00000 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88749 0.00000 0.00000 0.00001 0.00001 -2.88748 D48 0.27080 0.00000 0.00000 0.00001 0.00001 0.27080 D49 -0.26609 0.00000 0.00000 0.00001 0.00001 -0.26608 D50 2.89220 -0.00000 0.00000 0.00000 0.00000 2.89220 D51 2.29318 0.00000 0.00000 0.00001 0.00001 2.29320 D52 -0.83171 0.00000 0.00000 0.00001 0.00001 -0.83171 D53 0.04289 -0.00000 0.00000 -0.00001 -0.00001 0.04288 D54 3.07870 -0.00000 0.00000 -0.00001 -0.00001 3.07869 D55 -2.52964 -0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50618 0.00000 0.00000 -0.00001 -0.00001 0.50617 D57 1.20083 -0.00000 0.00000 -0.00002 -0.00002 1.20082 D58 -2.04654 -0.00000 0.00000 -0.00001 -0.00001 -2.04655 D59 -0.22919 0.00000 0.00000 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-0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 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=-1.720406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708098 5.250742 7.303200 2 9 0 -1.091590 8.017502 3.885206 3 9 0 3.926342 9.708377 4.030393 4 8 0 3.114430 5.636637 4.849332 5 1 0 3.289039 5.419101 3.911997 6 7 0 5.231332 7.470075 0.931285 7 7 0 4.367633 6.040616 2.442220 8 7 0 4.965560 7.083312 3.066985 9 7 0 2.060522 7.508352 8.471415 10 7 0 -0.517450 9.401933 15.385877 11 6 0 4.550988 6.321897 1.164598 12 6 0 5.469489 7.922540 2.151279 13 6 0 4.957405 7.164347 4.517647 14 6 0 3.556737 6.923827 5.050512 15 6 0 2.444226 8.031713 4.946889 16 6 0 1.085428 7.559556 4.605743 17 6 0 0.142496 8.435624 4.209698 18 6 0 0.383093 9.855037 4.363956 19 6 0 1.672059 10.260692 4.334304 20 6 0 2.684699 9.396688 4.460481 21 6 0 3.107301 7.546322 6.302346 22 6 0 2.326267 6.878724 7.363699 23 6 0 1.051712 5.472448 8.871412 24 6 0 1.337746 6.723951 9.342314 25 6 0 0.940412 7.282701 10.649319 26 6 0 0.404815 6.470867 11.657054 27 6 0 0.026008 7.010874 12.875451 28 6 0 0.185218 8.382420 13.105100 29 6 0 0.725788 9.203163 12.109301 30 6 0 1.098998 8.652059 10.893523 31 6 0 -0.203361 8.946368 14.366511 32 1 0 4.181053 5.675194 0.382420 33 1 0 5.988391 8.832214 2.413358 34 1 0 0.853046 6.506342 4.692662 35 1 0 -0.451544 10.488795 4.658535 36 1 0 3.749346 8.320817 6.709086 37 1 0 0.490870 4.681439 9.347170 38 1 0 0.289931 5.404108 11.500372 39 1 0 -0.386440 6.375167 13.650497 40 1 0 0.849703 10.264946 12.289429 41 1 0 1.518079 9.281382 10.117691 42 1 0 5.348608 8.135691 4.806478 43 1 0 5.602516 6.381435 4.924254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213051 0.000000 3 F 5.958388 5.297148 0.000000 4 O 2.854497 4.928353 4.231894 0.000000 5 H 3.745394 5.093361 4.337979 0.977960 0.000000 6 N 7.611828 7.000334 4.039488 4.816000 4.106536 7 N 5.596977 5.982759 4.021132 2.743702 1.926107 8 N 5.649327 6.183144 2.983136 2.948951 2.508857 9 N 2.566268 5.588234 5.295666 4.211119 5.163576 10 N 9.354951 11.597918 12.197877 11.763791 12.728009 11 C 6.849221 6.489643 4.480090 4.013793 3.155274 12 C 6.915841 6.786994 3.016884 4.248664 3.757885 13 C 4.688196 6.141514 2.787937 2.416706 2.489205 14 C 3.360250 4.915385 2.988473 1.375851 1.905801 15 C 3.718587 3.691797 2.418230 2.488991 2.934357 16 C 3.604804 2.338439 3.608220 2.806029 3.149402 17 C 4.707902 1.342792 3.996190 4.132294 4.369070 18 C 5.620883 2.404252 3.561935 5.048830 5.322247 19 C 5.823679 3.587666 2.340770 4.871095 5.121911 20 C 5.120905 4.061213 1.350482 3.804452 4.060451 21 C 2.868652 4.867778 3.241463 2.399625 3.204976 22 C 1.742446 5.007842 4.655976 2.913078 3.869325 23 C 1.714434 5.994438 7.045712 4.523151 5.440981 24 C 2.542733 6.111872 6.619980 4.952347 5.915955 25 C 3.989325 7.100859 7.655708 6.409036 7.374318 26 C 4.705666 8.064300 9.002699 7.374485 8.331319 27 C 6.080910 9.115198 10.036144 8.708930 9.670813 28 C 6.766729 9.315034 9.904771 9.180268 10.145350 29 C 6.299617 8.505551 8.704456 8.434031 9.385371 30 C 4.983009 7.370064 7.497482 7.048899 7.999375 31 C 8.197664 10.559806 11.156633 10.608429 11.573044 32 H 7.361580 6.749569 5.444185 4.592654 3.649546 33 H 7.420135 7.277103 2.763062 4.940175 4.602364 34 H 3.020357 2.591756 4.487401 2.427918 2.779495 35 H 6.252640 2.667393 4.491046 6.024617 6.344374 36 H 3.734304 5.612572 3.021928 3.326654 4.056544 37 H 2.446132 6.592917 8.083359 5.293961 6.157516 38 H 4.432942 8.168793 9.356859 7.229675 8.159554 39 H 6.777875 9.927507 11.056979 9.500633 10.452827 40 H 7.123311 8.913505 8.831033 9.050153 9.980678 41 H 4.919708 6.873983 6.560279 6.602130 7.520915 42 H 5.273506 6.506832 2.257984 3.352411 3.524455 43 H 4.701525 6.969030 3.831069 2.598251 2.702392 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179796 6.620287 6.150429 0.000000 10 N 15.675324 14.237301 13.681904 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408453 12 C 1.322811 2.200085 1.340435 7.192825 14.600912 13 C 3.609779 2.432694 1.452947 4.913507 12.373327 14 C 4.480032 2.870680 2.438155 3.779273 11.382432 15 C 4.920211 3.733273 3.284910 3.583772 10.937161 16 C 5.540593 4.214366 4.201192 3.987085 11.053273 17 C 6.129970 5.168349 5.137752 4.764545 11.237270 18 C 6.401304 5.841184 5.510317 5.019155 11.067927 19 C 5.660080 5.353049 4.748578 4.984171 11.299056 20 C 4.759454 4.262495 3.534950 4.476942 11.384993 21 C 5.776298 4.330839 3.759664 2.408744 9.954528 22 C 7.082729 5.393566 5.046729 1.301571 8.877423 23 C 9.192679 7.256215 7.183624 2.307075 7.767971 24 C 9.298501 7.566932 7.257405 1.377009 6.865711 25 C 10.624843 8.980262 8.586814 2.459437 5.389942 26 C 11.804059 10.040030 9.744987 3.737116 4.831753 27 C 13.037230 11.342108 10.982278 4.876706 3.509237 28 C 13.209747 11.690751 11.193888 5.074623 2.595205 29 C 12.175860 10.803573 10.209453 4.229435 3.510142 30 C 10.849860 9.430171 8.869384 2.845909 4.832852 31 C 14.567795 13.096797 12.564554 6.476513 1.159869 32 H 2.150799 2.100267 3.131316 8.560897 16.157606 33 H 2.150605 3.228112 2.128866 7.340356 14.523663 34 H 5.852018 4.199251 4.459651 4.091576 11.162775 35 H 7.436407 6.922631 6.593586 5.452666 10.782461 36 H 6.025200 4.877268 4.034290 2.572554 9.729391 37 H 10.053636 8.034612 8.076668 3.349953 7.730831 38 H 11.848682 9.954040 9.787914 4.091138 5.633082 39 H 13.947636 12.179433 11.880913 5.839060 3.491421 40 H 12.490693 11.277780 10.588510 4.862317 3.493120 41 H 10.072693 8.805418 8.150405 2.479538 5.649043 42 H 3.933690 3.307774 2.068831 4.963550 12.162964 43 H 4.155323 2.793131 2.085135 5.137900 12.490914 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614084 1.517783 0.000000 15 C 4.654851 4.120628 2.693072 1.573477 0.000000 16 C 5.038192 5.037474 3.893090 2.590239 1.478392 17 C 5.759798 5.733865 4.989421 3.827472 2.450419 18 C 6.331691 5.873832 5.309214 4.374399 2.812932 19 C 5.818021 4.965181 4.518236 3.898670 2.437180 20 C 4.878546 3.906480 3.186190 2.687681 1.468869 21 C 5.475390 4.790912 2.598834 1.468531 1.585099 22 C 6.609712 6.175656 3.886448 2.620482 2.680349 23 C 8.506554 8.407134 6.088696 4.793842 4.887823 24 C 8.795544 8.379672 6.047585 4.835642 4.717447 25 C 10.194083 9.650836 7.331278 6.190363 5.944762 26 C 11.282932 10.868213 8.495770 7.333906 7.184828 27 C 12.573552 12.061115 9.705417 8.585062 8.351766 28 C 12.879491 12.170506 9.899587 8.852741 8.472457 29 C 11.946563 11.104275 8.927293 7.939531 7.458249 30 C 10.582904 9.801032 7.599498 6.570239 6.128370 31 C 14.275230 13.507086 11.260960 10.247773 9.827289 32 H 1.080222 3.136796 4.463228 4.872365 5.422557 33 H 3.150749 1.079561 2.876238 4.063184 4.429525 34 H 5.114296 5.456719 4.160451 2.759038 2.218837 35 H 7.388908 6.923195 6.350475 5.378565 3.808659 36 H 5.948080 4.887855 2.756670 2.177050 2.211846 37 H 9.280633 9.331251 7.031291 5.734903 5.865357 38 H 11.217271 10.980705 8.581503 7.387981 7.381967 39 H 13.426790 12.996857 10.610769 9.476783 9.301054 40 H 12.369680 11.384699 9.321347 8.419799 7.838541 41 H 9.905300 8.995767 6.904440 5.948991 5.399687 42 H 4.146002 2.666482 1.086265 2.176918 2.909633 43 H 3.904390 3.175231 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337109 0.000000 21 C 2.639433 3.736322 4.063105 3.647041 2.644790 22 C 3.099925 4.140111 4.651110 4.587257 3.859702 23 C 4.749008 5.598094 6.322285 6.625515 6.125571 24 C 4.816326 5.540956 5.958113 6.140070 5.726264 25 C 6.051652 6.590495 6.814199 7.020196 6.768545 26 C 7.167249 7.706633 8.040047 8.342143 8.096232 27 C 8.355327 8.782867 8.981220 9.285580 9.141798 28 C 8.586417 8.895664 8.866530 9.092055 9.055694 29 C 7.689874 7.958208 7.780279 7.903441 7.898053 30 C 6.381999 6.755387 6.677942 6.777864 6.667305 31 C 9.942676 10.175526 10.060851 10.290278 10.328268 32 H 5.565085 6.211118 6.910008 6.552803 5.720067 33 H 5.519535 6.128509 6.022488 4.935717 3.927305 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478510 4.389703 4.380083 3.703758 2.710572 37 H 5.578367 6.372511 7.184021 7.592898 7.136259 38 H 7.267370 7.897199 8.411176 8.766368 8.440123 39 H 9.239953 9.677496 9.946935 10.301755 10.149772 40 H 8.149461 8.314361 7.949771 7.997518 8.087862 41 H 5.790807 6.124697 5.892600 5.867736 5.777398 42 H 4.306615 5.248782 5.273358 4.272655 2.967531 43 H 4.679049 5.877253 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539756 1.475920 0.000000 26 C 6.093679 4.721358 3.029046 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450845 6.309428 5.209882 4.270527 2.794738 29 C 6.491337 5.521349 4.950595 3.765263 2.421938 30 C 5.131748 4.136491 3.768434 2.486132 1.399973 31 C 8.829007 7.727454 6.621136 5.705849 4.230073 32 H 6.300761 7.323044 9.049689 9.458540 10.885544 33 H 5.007837 6.460120 8.795754 8.607189 9.783361 34 H 2.958768 3.073026 4.309334 4.679910 6.007673 35 H 4.901595 5.297808 6.721000 6.270040 6.935855 36 H 1.085128 2.129156 4.479519 3.911482 4.949064 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288571 4.840787 2.737958 2.738086 2.162528 39 H 8.220289 6.865579 5.071768 4.653483 3.404588 40 H 6.952181 6.157074 5.889964 4.632744 3.404698 41 H 4.482512 3.743048 4.034686 2.678467 2.147336 42 H 2.758339 4.153781 6.486900 6.217221 7.368757 43 H 3.079318 4.114850 6.092301 6.150190 7.438002 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916814 13.233453 13.607438 12.724196 11.350950 33 H 11.054329 12.178780 12.173434 11.038293 9.790394 34 H 6.978892 8.239939 8.644929 7.892755 6.566222 35 H 8.115193 8.935418 8.728502 7.651985 6.682279 36 H 6.252247 7.321425 7.322281 6.251621 4.964230 37 H 2.923186 4.253367 5.283249 5.303823 4.304282 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610640 9.731578 9.776943 8.708685 7.441635 43 H 8.506156 9.732172 10.013856 9.130692 7.814702 31 32 33 34 35 31 C 0.000000 32 H 15.015941 0.000000 33 H 13.462121 4.166288 0.000000 34 H 10.032601 5.508595 6.080845 0.000000 35 H 9.832877 7.932016 7.018394 4.190830 0.000000 36 H 8.640103 6.871128 4.871153 3.968229 5.152899 37 H 6.623093 9.745345 9.773915 5.012574 7.523086 38 H 4.583197 11.782325 11.260470 6.919317 8.556551 39 H 2.675307 14.049691 13.151001 9.044133 9.888455 40 H 2.676166 13.188653 11.224777 8.475729 7.744281 41 H 4.596527 10.717814 8.918643 6.129769 5.927870 42 H 11.084936 5.195144 2.573225 4.783075 6.261050 43 H 11.377316 4.811194 3.529846 4.756752 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590233 2.280111 0.000000 39 H 8.311045 4.707123 2.454275 0.000000 40 H 6.582385 6.321486 4.956177 4.302434 0.000000 41 H 4.185670 4.775807 4.295743 4.955199 2.475998 42 H 2.492354 7.493154 8.823830 10.686763 8.987126 43 H 3.221966 6.970014 8.510233 10.583711 9.587319 41 42 43 41 H 0.000000 42 H 6.647898 0.000000 43 H 7.215546 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252951 0.0642916 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3154194109 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2812884091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000023 0.000024 -0.000015 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2138 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1894 66. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001720 -0.000000292 0.000000132 2 9 -0.000000198 -0.000002503 -0.000000200 3 9 -0.000001361 0.000001153 -0.000000051 4 8 0.000001510 0.000000577 0.000000147 5 1 0.000001712 0.000000649 0.000000166 6 7 0.000000339 0.000002014 0.000000202 7 7 0.000001334 0.000001351 0.000000236 8 7 0.000000426 0.000001907 -0.000000042 9 7 0.000000060 -0.000000004 -0.000000036 10 7 -0.000001735 -0.000001509 -0.000000223 11 6 0.000001266 0.000001347 0.000000161 12 6 0.000000165 0.000002135 0.000000236 13 6 0.000000481 0.000001899 0.000000231 14 6 0.000000526 0.000000952 0.000000157 15 6 -0.000000184 -0.000000032 0.000000098 16 6 0.000000174 -0.000000903 -0.000000058 17 6 -0.000000421 -0.000001567 -0.000000163 18 6 -0.000001549 -0.000001347 -0.000000222 19 6 -0.000001953 -0.000000502 -0.000000175 20 6 -0.000001087 0.000000253 -0.000000016 21 6 0.000000006 0.000000675 -0.000000014 22 6 0.000000456 0.000000219 0.000000015 23 6 0.000001330 -0.000000740 0.000000068 24 6 0.000000536 -0.000000497 0.000000002 25 6 0.000000041 -0.000000719 -0.000000045 26 6 0.000000554 -0.000001062 0.000000006 27 6 0.000000103 -0.000001293 -0.000000093 28 6 -0.000000897 -0.000001082 -0.000000105 29 6 -0.000001397 -0.000000760 -0.000000150 30 6 -0.000000955 -0.000000515 -0.000000113 31 6 -0.000001321 -0.000001344 -0.000000224 32 1 0.000001687 0.000001121 0.000000199 33 1 -0.000000711 0.000002467 0.000000097 34 1 0.000000894 -0.000001024 -0.000000001 35 1 -0.000001942 -0.000002032 -0.000000280 36 1 -0.000000525 0.000001111 0.000000039 37 1 0.000001959 -0.000001084 0.000000060 38 1 0.000001308 -0.000001104 0.000000004 39 1 0.000000517 -0.000001499 -0.000000086 40 1 -0.000002170 -0.000000678 -0.000000200 41 1 -0.000001369 -0.000000306 -0.000000097 42 1 -0.000000283 0.000002162 0.000000122 43 1 0.000000954 0.000002403 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002503 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000039 Search for a local minimum. Step number 122 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -1.05D-11 DEPred=-1.72D-11 R= 6.08D-01 Trust test= 6.08D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-3.29803108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64390 0.00000 0.00000 -0.00000 -0.00000 2.64390 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 -0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 -0.00000 0.00000 0.00000 0.00000 2.02659 A27 2.16561 0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 -0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03795 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12496 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 -0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 -0.00000 0.00000 0.00000 0.00000 2.13130 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24875 0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 -0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 -0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12271 -0.00000 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0.00001 1.21647 D23 2.27305 0.00000 0.00000 0.00002 0.00002 2.27307 D24 0.12055 0.00000 0.00000 0.00002 0.00002 0.12057 D25 -1.95257 0.00000 0.00000 0.00002 0.00002 -1.95256 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13094 -0.00000 0.00000 -0.00000 -0.00000 -3.13095 D28 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D29 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D30 1.17440 -0.00000 0.00000 0.00000 0.00000 1.17441 D31 -1.31616 0.00000 0.00000 0.00000 0.00000 -1.31615 D32 -2.62173 -0.00000 0.00000 0.00000 0.00000 -2.62172 D33 -2.99869 0.00000 0.00000 0.00000 0.00000 -2.99868 D34 0.79393 0.00000 0.00000 0.00000 0.00000 0.79394 D35 -0.51163 -0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 -0.00000 0.00000 0.00000 0.00000 -0.90097 D37 2.89165 0.00000 0.00000 0.00000 0.00000 2.89166 D38 1.58608 -0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03361 -0.00000 0.00000 -0.00000 -0.00000 -0.03362 D40 -2.58405 0.00000 0.00000 -0.00000 -0.00000 -2.58405 D41 2.44632 0.00000 0.00000 -0.00000 -0.00000 2.44632 D42 -0.10411 0.00000 0.00000 -0.00000 -0.00000 -0.10411 D43 0.07994 -0.00000 0.00000 0.00001 0.00001 0.07995 D44 2.67474 -0.00000 0.00000 0.00000 0.00000 2.67474 D45 -2.39599 -0.00000 0.00000 0.00001 0.00001 -2.39598 D46 0.19881 -0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88748 0.00000 0.00000 -0.00000 -0.00000 -2.88748 D48 0.27080 0.00000 0.00000 -0.00000 -0.00000 0.27080 D49 -0.26608 0.00000 0.00000 -0.00000 -0.00000 -0.26608 D50 2.89220 -0.00000 0.00000 -0.00000 -0.00000 2.89220 D51 2.29320 0.00000 0.00000 -0.00000 -0.00000 2.29319 D52 -0.83171 0.00000 0.00000 -0.00000 -0.00000 -0.83171 D53 0.04288 -0.00000 0.00000 0.00000 0.00000 0.04288 D54 3.07869 -0.00000 0.00000 0.00000 0.00000 3.07869 D55 -2.52965 0.00000 0.00000 0.00000 0.00000 -2.52964 D56 0.50617 -0.00000 0.00000 0.00000 0.00000 0.50617 D57 1.20082 0.00000 0.00000 0.00000 0.00000 1.20082 D58 -2.04655 -0.00000 0.00000 0.00000 0.00000 -2.04655 D59 -0.22919 -0.00000 0.00000 0.00000 0.00000 -0.22919 D60 -2.56898 -0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13068 -0.00000 0.00000 0.00000 0.00000 3.13068 D64 -0.20536 -0.00000 0.00000 0.00000 0.00000 -0.20536 D65 -0.02780 -0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48988 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69895 D73 2.78065 -0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 -0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06323 -0.00000 0.00000 -0.00004 -0.00004 -0.06327 D76 3.06196 -0.00000 0.00000 -0.00003 -0.00003 3.06193 D77 1.27097 -0.00000 0.00000 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0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.791216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708057 5.250762 7.303187 2 9 0 -1.091595 8.017452 3.885148 3 9 0 3.926314 9.708383 4.030378 4 8 0 3.114440 5.636641 4.849344 5 1 0 3.289052 5.419103 3.912010 6 7 0 5.231368 7.470076 0.931302 7 7 0 4.367646 6.040628 2.442235 8 7 0 4.965570 7.083325 3.067001 9 7 0 2.060511 7.508359 8.471417 10 7 0 -0.517387 9.401917 15.385912 11 6 0 4.551018 6.321902 1.164614 12 6 0 5.469513 7.922547 2.151296 13 6 0 4.957401 7.164368 4.517663 14 6 0 3.556731 6.923838 5.050517 15 6 0 2.444208 8.031709 4.946873 16 6 0 1.085419 7.559534 4.605714 17 6 0 0.142482 8.435590 4.209652 18 6 0 0.383061 9.855006 4.363906 19 6 0 1.672023 10.260674 4.334265 20 6 0 2.684671 9.396683 4.460458 21 6 0 3.107274 7.546338 6.302342 22 6 0 2.326243 6.878737 7.363695 23 6 0 1.051679 5.472464 8.871403 24 6 0 1.337731 6.723960 9.342314 25 6 0 0.940412 7.282704 10.649327 26 6 0 0.404773 6.470876 11.657044 27 6 0 0.025982 7.010878 12.875448 28 6 0 0.185251 8.382414 13.105123 29 6 0 0.725862 9.203150 12.109341 30 6 0 1.099056 8.652051 10.893555 31 6 0 -0.203311 8.946356 14.366541 32 1 0 4.181090 5.675195 0.382435 33 1 0 5.988415 8.832220 2.413377 34 1 0 0.853049 6.506319 4.692634 35 1 0 -0.451586 10.488756 4.658474 36 1 0 3.749306 8.320844 6.709081 37 1 0 0.490834 4.681456 9.347159 38 1 0 0.289839 5.404126 11.500342 39 1 0 -0.386500 6.375176 13.650479 40 1 0 0.849823 10.264924 12.289488 41 1 0 1.518168 9.281370 10.117737 42 1 0 5.348592 8.135718 4.806492 43 1 0 5.602515 6.381464 4.924279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213024 0.000000 3 F 5.958383 5.297146 0.000000 4 O 2.854499 4.928353 4.231894 0.000000 5 H 3.745393 5.093350 4.337976 0.977960 0.000000 6 N 7.611833 7.000335 4.039487 4.816006 4.106544 7 N 5.596978 5.982738 4.021119 2.743703 1.926110 8 N 5.649332 6.183139 2.983131 2.948953 2.508862 9 N 2.566267 5.588275 5.295673 4.211118 5.163574 10 N 9.354952 11.598018 12.197891 11.763789 12.728009 11 C 6.849222 6.489628 4.480079 4.013797 3.155279 12 C 6.915849 6.787001 3.016889 4.248669 3.757892 13 C 4.688205 6.141513 2.787937 2.416706 2.489208 14 C 3.360253 4.915385 2.988472 1.375852 1.905801 15 C 3.718575 3.691797 2.418230 2.488990 2.934350 16 C 3.604784 2.338439 3.608219 2.806029 3.149392 17 C 4.707878 1.342792 3.996189 4.132294 4.369060 18 C 5.620858 2.404252 3.561935 5.048830 5.322239 19 C 5.823660 3.587665 2.340770 4.871094 5.121904 20 C 5.120893 4.061213 1.350482 3.804451 4.060446 21 C 2.868653 4.867780 3.241463 2.399624 3.204974 22 C 1.742446 5.007852 4.655977 2.913077 3.869323 23 C 1.714434 5.994442 7.045711 4.523151 5.440980 24 C 2.542732 6.111907 6.619985 4.952347 5.915954 25 C 3.989325 7.100917 7.655717 6.409035 7.374317 26 C 4.705666 8.064327 9.002707 7.374485 8.331317 27 C 6.080910 9.115244 10.036154 8.708929 9.670811 28 C 6.766730 9.315120 9.904783 9.180267 10.145349 29 C 6.299618 8.505668 8.704470 8.434029 9.385371 30 C 4.983010 7.370172 7.497494 7.048898 7.999376 31 C 8.197665 10.559901 11.156646 10.608427 11.573043 32 H 7.361579 6.749546 5.444171 4.592657 3.649550 33 H 7.420145 7.277122 2.763081 4.940181 4.602373 34 H 3.020339 2.591756 4.487400 2.427918 2.779483 35 H 6.252611 2.667394 4.491046 6.024616 6.344365 36 H 3.734309 5.612573 3.021927 3.326654 4.056543 37 H 2.446132 6.592914 8.083357 5.293961 6.157515 38 H 4.432941 8.168783 9.356865 7.229676 8.159551 39 H 6.777875 9.927534 11.056988 9.500632 10.452824 40 H 7.123312 8.913651 8.831049 9.050151 9.980679 41 H 4.919710 6.874120 6.560293 6.602129 7.520917 42 H 5.273514 6.506833 2.257987 3.352411 3.524458 43 H 4.701541 6.969029 3.831070 2.598249 2.702396 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179801 6.620283 6.150426 0.000000 10 N 15.675329 14.237296 13.681895 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408457 12 C 1.322811 2.200085 1.340435 7.192828 14.600909 13 C 3.609779 2.432695 1.452947 4.913499 12.373308 14 C 4.480035 2.870675 2.438155 3.779272 11.382430 15 C 4.920214 3.733260 3.284907 3.583787 10.937186 16 C 5.540595 4.214348 4.201188 3.987115 11.053327 17 C 6.129972 5.168329 5.137748 4.764581 11.237348 18 C 6.401308 5.841166 5.510314 5.019187 11.068004 19 C 5.660083 5.353032 4.748574 4.984193 11.299109 20 C 4.759456 4.262480 3.534946 4.476957 11.385023 21 C 5.776301 4.330834 3.759664 2.408743 9.954526 22 C 7.082733 5.393563 5.046729 1.301571 8.877423 23 C 9.192685 7.256214 7.183627 2.307075 7.767972 24 C 9.298506 7.566929 7.257404 1.377009 6.865712 25 C 10.624849 8.980258 8.586810 2.459437 5.389943 26 C 11.804065 10.040029 9.744988 3.737119 4.831753 27 C 13.037236 11.342106 10.982277 4.876708 3.509237 28 C 13.209753 11.690747 11.193881 5.074623 2.595205 29 C 12.175865 10.803568 10.209441 4.229432 3.510141 30 C 10.849864 9.430166 8.869373 2.845906 4.832852 31 C 14.567800 13.096793 12.564546 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560898 16.157613 33 H 2.150605 3.228112 2.128866 7.340361 14.523659 34 H 5.852019 4.199233 4.459647 4.091607 11.162830 35 H 7.436411 6.922612 6.593582 5.452700 10.782554 36 H 6.025201 4.877264 4.034290 2.572546 9.729377 37 H 10.053642 8.034612 8.076671 3.349953 7.730834 38 H 11.848690 9.954042 9.787921 4.091144 5.633081 39 H 13.947642 12.179432 11.880915 5.839062 3.491421 40 H 12.490696 11.277772 10.588494 4.862312 3.493120 41 H 10.072697 8.805411 8.150390 2.479531 5.649042 42 H 3.933690 3.307773 2.068831 4.963541 12.162940 43 H 4.155321 2.793137 2.085136 5.137886 12.490880 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614088 1.517783 0.000000 15 C 4.654844 4.120635 2.693072 1.573476 0.000000 16 C 5.038181 5.037481 3.893090 2.590239 1.478393 17 C 5.759785 5.733873 4.989421 3.827472 2.450420 18 C 6.331679 5.873843 5.309214 4.374398 2.812933 19 C 5.818009 4.965191 4.518235 3.898668 2.437180 20 C 4.878536 3.906488 3.186189 2.687680 1.468870 21 C 5.475389 4.790917 2.598836 1.468531 1.585098 22 C 6.609712 6.175660 3.886447 2.620482 2.680352 23 C 8.506557 8.407139 6.088698 4.793844 4.887822 24 C 8.795547 8.379676 6.047580 4.835642 4.717457 25 C 10.194086 9.650838 7.331269 6.190362 5.944778 26 C 11.282935 10.868218 8.495770 7.333908 7.184837 27 C 12.573554 12.061119 9.705412 8.585063 8.351779 28 C 12.879494 12.170506 9.899571 8.852739 8.472480 29 C 11.946567 11.104270 8.927268 7.939526 7.458280 30 C 10.582907 9.801028 7.599475 6.570235 6.128400 31 C 14.275233 13.507084 11.260942 10.247771 9.827313 32 H 1.080222 3.136796 4.463228 4.872363 5.422546 33 H 3.150749 1.079561 2.876237 4.063191 4.429540 34 H 5.114285 5.456724 4.160451 2.759039 2.218838 35 H 7.388896 6.923206 6.350474 5.378563 3.808659 36 H 5.948078 4.887858 2.756672 2.177050 2.211845 37 H 9.280635 9.331256 7.031294 5.734905 5.865354 38 H 11.217273 10.980715 8.581514 7.387987 7.381968 39 H 13.426792 12.996863 10.610769 9.476785 9.301063 40 H 12.369684 11.384691 9.321314 8.419793 7.838578 41 H 9.905304 8.995760 6.904408 5.948985 5.399726 42 H 4.146001 2.666482 1.086265 2.176917 2.909635 43 H 3.904392 3.175226 1.092908 2.120221 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384524 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639435 3.736323 4.063105 3.647039 2.644789 22 C 3.099933 4.140119 4.651115 4.587259 3.859703 23 C 4.749011 5.598095 6.322282 6.625511 6.125569 24 C 4.816350 5.540985 5.958137 6.140085 5.726275 25 C 6.051687 6.590542 6.814242 7.020225 6.768563 26 C 7.167266 7.706655 8.040066 8.342156 8.096242 27 C 8.355354 8.782903 8.981254 9.285603 9.141814 28 C 8.586465 8.895732 8.866596 9.092100 9.055721 29 C 7.689940 7.958301 7.780373 7.903504 7.898089 30 C 6.382063 6.755475 6.678029 6.777923 6.667338 31 C 9.942728 10.175600 10.060924 10.290328 10.328297 32 H 5.565069 6.211097 6.909989 6.552785 5.720053 33 H 5.519551 6.128528 6.022512 4.935741 3.927325 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478511 4.389703 4.380081 3.703754 2.710569 37 H 5.578366 6.372506 7.184013 7.592890 7.136255 38 H 7.267367 7.897192 8.411168 8.766364 8.440124 39 H 9.239969 9.677517 9.946954 10.301769 10.149783 40 H 8.149542 8.314478 7.949890 7.997599 8.087906 41 H 5.790889 6.124812 5.892716 5.867815 5.777442 42 H 4.306616 5.248784 5.273361 4.272658 2.967533 43 H 4.679047 5.877251 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721360 3.029044 2.508473 1.400524 27 C 7.279204 5.973951 4.410345 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491332 5.521347 4.950597 3.765263 2.421938 30 C 5.131743 4.136489 3.768437 2.486132 1.399973 31 C 8.829005 7.727454 6.621138 5.705849 4.230074 32 H 6.300758 7.323043 9.049690 9.458543 10.885548 33 H 5.007845 6.460127 8.795762 8.607195 9.783364 34 H 2.958772 3.073038 4.309341 4.679937 6.007711 35 H 4.901593 5.297810 6.720994 6.270064 6.935903 36 H 1.085128 2.129155 4.479519 3.911477 4.949056 37 H 4.931959 3.482944 1.080086 2.211126 2.943510 38 H 6.288578 4.840792 2.737954 2.738087 2.162528 39 H 8.220292 6.865581 5.071766 4.653484 3.404588 40 H 6.952173 6.157071 5.889968 4.632744 3.404698 41 H 4.482504 3.743044 4.034690 2.678468 2.147337 42 H 2.758341 4.153779 6.486901 6.217214 7.368745 43 H 3.079320 4.114849 6.092304 6.150180 7.437984 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916815 13.233456 13.607444 12.724205 11.350958 33 H 11.054338 12.178786 12.173433 11.038287 9.790389 34 H 6.978912 8.239967 8.644978 7.892821 6.566286 35 H 8.115213 8.935456 8.728580 7.652097 6.682381 36 H 6.252249 7.321423 7.322269 6.251598 4.964207 37 H 2.923183 4.253365 5.283252 5.303829 4.304288 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610639 9.731572 9.776923 8.708654 7.441606 43 H 8.506153 9.732161 10.013827 9.130649 7.814663 31 32 33 34 35 31 C 0.000000 32 H 15.015948 0.000000 33 H 13.462119 4.166288 0.000000 34 H 10.032654 5.508579 6.080857 0.000000 35 H 9.832965 7.931996 7.018418 4.190829 0.000000 36 H 8.640089 6.871124 4.871159 3.968233 5.152895 37 H 6.623096 9.745347 9.773923 5.012576 7.523075 38 H 4.583196 11.782324 11.260485 6.919315 8.556537 39 H 2.675308 14.049692 13.151011 9.044151 9.888475 40 H 2.676166 13.188664 11.224765 8.475808 7.744426 41 H 4.596527 10.717824 8.918633 6.129848 5.928007 42 H 11.084914 5.195143 2.573225 4.783076 6.261052 43 H 11.377284 4.811197 3.529838 4.756751 7.320699 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590245 2.280098 0.000000 39 H 8.311048 4.707119 2.454274 0.000000 40 H 6.582354 6.321494 4.956177 4.302434 0.000000 41 H 4.185633 4.775816 4.295743 4.955199 2.475998 42 H 2.492355 7.493157 8.823843 10.686763 8.987084 43 H 3.221970 6.970020 8.510247 10.583709 9.587264 41 42 43 41 H 0.000000 42 H 6.647857 0.000000 43 H 7.215493 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252939 0.0642913 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3145552455 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2804242647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000010 -0.000017 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1804. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1953 1830. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001671 -0.000000317 0.000000076 2 9 -0.000000143 -0.000002500 -0.000000203 3 9 -0.000001401 0.000001141 0.000000001 4 8 0.000001577 0.000000718 0.000000131 5 1 0.000001753 0.000000646 0.000000173 6 7 0.000000336 0.000001891 0.000000186 7 7 0.000001447 0.000001287 0.000000125 8 7 0.000000490 0.000001858 0.000000308 9 7 -0.000000058 -0.000000019 -0.000000075 10 7 -0.000001703 -0.000001514 -0.000000212 11 6 0.000001142 0.000001461 0.000000176 12 6 0.000000040 0.000002134 0.000000068 13 6 0.000000426 0.000001949 0.000000156 14 6 0.000000344 0.000000517 0.000000105 15 6 -0.000000133 0.000000468 -0.000000011 16 6 0.000000087 -0.000000891 -0.000000036 17 6 -0.000000487 -0.000001648 -0.000000101 18 6 -0.000001434 -0.000001418 -0.000000161 19 6 -0.000001710 -0.000000503 -0.000000133 20 6 -0.000001307 0.000000186 -0.000000165 21 6 0.000000244 0.000000663 0.000000011 22 6 0.000000418 0.000000140 0.000000084 23 6 0.000001508 -0.000000695 0.000000028 24 6 0.000000453 -0.000000455 0.000000030 25 6 0.000000033 -0.000000667 -0.000000040 26 6 0.000000567 -0.000001005 -0.000000061 27 6 0.000000128 -0.000001188 -0.000000053 28 6 -0.000000859 -0.000001151 -0.000000154 29 6 -0.000001428 -0.000000791 -0.000000161 30 6 -0.000000972 -0.000000603 -0.000000095 31 6 -0.000001404 -0.000001317 -0.000000183 32 1 0.000001725 0.000001125 0.000000205 33 1 -0.000000680 0.000002586 0.000000156 34 1 0.000000887 -0.000001089 -0.000000002 35 1 -0.000002015 -0.000001979 -0.000000318 36 1 -0.000000500 0.000001104 0.000000078 37 1 0.000001957 -0.000001085 0.000000077 38 1 0.000001368 -0.000001141 0.000000019 39 1 0.000000557 -0.000001500 -0.000000055 40 1 -0.000002219 -0.000000675 -0.000000201 41 1 -0.000001397 -0.000000302 -0.000000135 42 1 -0.000000300 0.000002215 0.000000131 43 1 0.000000990 0.000002362 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002586 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000035 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= -2.59D-11 DEPred=-1.79D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.35826068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685449D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79410 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 -0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87610 0.00000 0.00000 0.00000 0.00000 1.87610 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 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2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 -0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A63 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09669 A68 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00712 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D3 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12272 0.00000 0.00000 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1.21645 D23 2.27307 -0.00000 0.00000 -0.00002 -0.00002 2.27304 D24 0.12057 -0.00000 0.00000 -0.00002 -0.00002 0.12055 D25 -1.95256 -0.00000 0.00000 -0.00002 -0.00002 -1.95258 D26 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D27 -3.13095 0.00000 0.00000 0.00000 0.00000 -3.13094 D28 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D29 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D30 1.17441 0.00000 0.00000 -0.00000 -0.00000 1.17440 D31 -1.31615 -0.00000 0.00000 -0.00000 -0.00000 -1.31616 D32 -2.62172 0.00000 0.00000 -0.00000 -0.00000 -2.62173 D33 -2.99868 -0.00000 0.00000 -0.00000 -0.00000 -2.99869 D34 0.79394 -0.00000 0.00000 -0.00000 -0.00000 0.79394 D35 -0.51163 0.00000 0.00000 -0.00000 -0.00000 -0.51163 D36 -0.90097 -0.00000 0.00000 -0.00000 -0.00000 -0.90097 D37 2.89166 -0.00000 0.00000 -0.00000 -0.00000 2.89165 D38 1.58609 0.00000 0.00000 -0.00000 -0.00000 1.58608 D39 -0.03362 0.00000 0.00000 0.00000 0.00000 -0.03361 D40 -2.58405 0.00000 0.00000 0.00000 0.00000 -2.58405 D41 2.44632 0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10411 0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07995 -0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 -0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 0.00001 0.00001 -2.88748 D48 0.27080 -0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26608 0.00000 0.00000 0.00001 0.00001 -0.26608 D50 2.89220 -0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29319 0.00000 0.00000 0.00001 0.00001 2.29320 D52 -0.83171 0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04288 -0.00000 0.00000 -0.00001 -0.00001 0.04287 D54 3.07869 0.00000 0.00000 -0.00001 -0.00001 3.07869 D55 -2.52964 -0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 0.00000 0.00000 -0.00001 -0.00001 0.50617 D57 1.20082 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04655 0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22919 0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13068 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20536 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69895 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00001 0.00001 2.78065 D74 -0.25188 -0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06327 0.00000 0.00000 0.00003 0.00003 -0.06324 D76 3.06193 0.00000 0.00000 0.00002 0.00002 3.06195 D77 1.27093 0.00000 0.00000 0.00003 0.00003 1.27096 D78 -1.88706 0.00000 0.00000 0.00002 0.00002 -1.88704 D79 -2.67956 0.00000 0.00000 0.00002 0.00002 -2.67953 D80 0.44564 0.00000 0.00000 0.00002 0.00002 0.44566 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13962 D83 -3.12179 0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95347 0.00000 0.00000 0.00003 0.00003 -2.95344 D86 0.18852 0.00000 0.00000 0.00003 0.00003 0.18855 D87 0.19846 0.00000 0.00000 0.00003 0.00003 0.19849 D88 -2.94273 0.00000 0.00000 0.00003 0.00003 -2.94270 D89 -3.13236 -0.00000 0.00000 -0.00000 -0.00000 -3.13236 D90 0.02158 -0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13434 D94 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.219565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708081 5.250749 7.303196 2 9 0 -1.091587 8.017488 3.885175 3 9 0 3.926338 9.708381 4.030399 4 8 0 3.114431 5.636639 4.849335 5 1 0 3.289046 5.419100 3.912002 6 7 0 5.231335 7.470077 0.931292 7 7 0 4.367645 6.040613 2.442228 8 7 0 4.965563 7.083315 3.066992 9 7 0 2.060515 7.508354 8.471416 10 7 0 -0.517420 9.401924 15.385893 11 6 0 4.551000 6.321894 1.164606 12 6 0 5.469487 7.922546 2.151285 13 6 0 4.957403 7.164353 4.517654 14 6 0 3.556734 6.923830 5.050515 15 6 0 2.444220 8.031714 4.946885 16 6 0 1.085426 7.559551 4.605732 17 6 0 0.142495 8.435615 4.209675 18 6 0 0.383086 9.855029 4.363929 19 6 0 1.672051 10.260689 4.334286 20 6 0 2.684692 9.396688 4.460475 21 6 0 3.107291 7.546327 6.302346 22 6 0 2.326257 6.878728 7.363698 23 6 0 1.051698 5.472454 8.871408 24 6 0 1.337738 6.723954 9.342314 25 6 0 0.940410 7.282702 10.649322 26 6 0 0.404804 6.470869 11.657052 27 6 0 0.026005 7.010873 12.875453 28 6 0 0.185231 8.382416 13.105110 29 6 0 0.725810 9.203158 12.109315 30 6 0 1.099013 8.652057 10.893533 31 6 0 -0.203339 8.946362 14.366525 32 1 0 4.181072 5.675187 0.382428 33 1 0 5.988382 8.832224 2.413364 34 1 0 0.853047 6.506337 4.692653 35 1 0 -0.451556 10.488786 4.658496 36 1 0 3.749333 8.320825 6.709086 37 1 0 0.490854 4.681446 9.347166 38 1 0 0.289906 5.404113 11.500365 39 1 0 -0.386451 6.375167 13.650495 40 1 0 0.849738 10.264939 12.289448 41 1 0 1.518100 9.281380 10.117705 42 1 0 5.348603 8.135698 4.806484 43 1 0 5.602514 6.381443 4.924263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213046 0.000000 3 F 5.958384 5.297149 0.000000 4 O 2.854498 4.928350 4.231894 0.000000 5 H 3.745395 5.093357 4.337982 0.977960 0.000000 6 N 7.611826 7.000317 4.039491 4.815998 4.106535 7 N 5.596979 5.982754 4.021139 2.743703 1.926108 8 N 5.649328 6.183136 2.983138 2.948950 2.508856 9 N 2.566267 5.588253 5.295662 4.211119 5.163576 10 N 9.354951 11.597968 12.197875 11.763791 12.728010 11 C 6.849220 6.489632 4.480097 4.013793 3.155273 12 C 6.915840 6.786979 3.016883 4.248662 3.757883 13 C 4.688199 6.141511 2.787937 2.416706 2.489204 14 C 3.360251 4.915384 2.988472 1.375851 1.905802 15 C 3.718583 3.691797 2.418229 2.488992 2.934359 16 C 3.604799 2.338439 3.608221 2.806028 3.149402 17 C 4.707898 1.342792 3.996191 4.132292 4.369068 18 C 5.620880 2.404251 3.561935 5.048829 5.322246 19 C 5.823677 3.587666 2.340769 4.871095 5.121911 20 C 5.120902 4.061213 1.350483 3.804452 4.060452 21 C 2.868652 4.867781 3.241459 2.399624 3.204976 22 C 1.742446 5.007849 4.655972 2.913078 3.869325 23 C 1.714434 5.994447 7.045708 4.523151 5.440982 24 C 2.542733 6.111891 6.619977 4.952348 5.915955 25 C 3.989325 7.100888 7.655705 6.409036 7.374319 26 C 4.705666 8.064323 9.002696 7.374485 8.331319 27 C 6.080911 9.115228 10.036141 8.708930 9.670813 28 C 6.766729 9.315076 9.904768 9.180268 10.145351 29 C 6.299617 8.505600 8.704453 8.434031 9.385372 30 C 4.983009 7.370108 7.497479 7.048899 7.999376 31 C 8.197664 10.559853 11.156630 10.608429 11.573045 32 H 7.361580 6.749559 5.444193 4.592654 3.649546 33 H 7.420134 7.277086 2.763056 4.940173 4.602362 34 H 3.020351 2.591756 4.487403 2.427918 2.779495 35 H 6.252639 2.667392 4.491046 6.024617 6.344373 36 H 3.734305 5.612575 3.021921 3.326654 4.056543 37 H 2.446132 6.592924 8.083356 5.293962 6.157517 38 H 4.432941 8.168805 9.356856 7.229675 8.159553 39 H 6.777875 9.927533 11.056976 9.500632 10.452827 40 H 7.123311 8.913562 8.831031 9.050153 9.980680 41 H 4.919709 6.874032 6.560277 6.602130 7.520917 42 H 5.273509 6.506830 2.257981 3.352411 3.524454 43 H 4.701531 6.969028 3.831067 2.598250 2.702390 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179794 6.620288 6.150427 0.000000 10 N 15.675322 14.237301 13.681900 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408455 12 C 1.322811 2.200085 1.340435 7.192822 14.600906 13 C 3.609778 2.432694 1.452947 4.913504 12.373320 14 C 4.480030 2.870681 2.438155 3.779272 11.382431 15 C 4.920207 3.733276 3.284909 3.583776 10.937170 16 C 5.540585 4.214366 4.201188 3.987095 11.053295 17 C 6.129956 5.168346 5.137746 4.764562 11.237308 18 C 6.401290 5.841182 5.510312 5.019173 11.067968 19 C 5.660070 5.353050 4.748575 4.984184 11.299083 20 C 4.759449 4.262498 3.534949 4.476946 11.385004 21 C 5.776296 4.330840 3.759663 2.408744 9.954527 22 C 7.082727 5.393567 5.046729 1.301571 8.877423 23 C 9.192677 7.256216 7.183625 2.307075 7.767971 24 C 9.298499 7.566933 7.257404 1.377009 6.865711 25 C 10.624842 8.980263 8.586812 2.459437 5.389942 26 C 11.804057 10.040031 9.744986 3.737116 4.831753 27 C 13.037228 11.342109 10.982276 4.876707 3.509237 28 C 13.209745 11.690752 11.193884 5.074623 2.595205 29 C 12.175858 10.803575 10.209449 4.229434 3.510142 30 C 10.849858 9.430172 8.869380 2.845908 4.832852 31 C 14.567793 13.096798 12.564551 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560899 16.157610 33 H 2.150605 3.228113 2.128866 7.340351 14.523654 34 H 5.852012 4.199251 4.459649 4.091585 11.162795 35 H 7.436391 6.922628 6.593580 5.452690 10.782516 36 H 6.025198 4.877269 4.034290 2.572551 9.729386 37 H 10.053634 8.034614 8.076669 3.349953 7.730832 38 H 11.848681 9.954041 9.787914 4.091140 5.633081 39 H 13.947634 12.179434 11.880912 5.839060 3.491421 40 H 12.490691 11.277781 10.588505 4.862316 3.493120 41 H 10.072691 8.805420 8.150401 2.479536 5.649043 42 H 3.933691 3.307774 2.068832 4.963547 12.162954 43 H 4.155324 2.793129 2.085135 5.137896 12.490901 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056005 3.614082 1.517783 0.000000 15 C 4.654851 4.120623 2.693073 1.573478 0.000000 16 C 5.038188 5.037466 3.893089 2.590238 1.478392 17 C 5.759790 5.733852 4.989419 3.827471 2.450419 18 C 6.331683 5.873819 5.309213 4.374399 2.812932 19 C 5.818017 4.965171 4.518236 3.898671 2.437181 20 C 4.878546 3.906474 3.186190 2.687681 1.468869 21 C 5.475390 4.790909 2.598835 1.468530 1.585099 22 C 6.609711 6.175653 3.886448 2.620482 2.680350 23 C 8.506554 8.407132 6.088697 4.793843 4.887823 24 C 8.795545 8.379670 6.047584 4.835642 4.717450 25 C 10.194084 9.650832 7.331275 6.190362 5.944767 26 C 11.282932 10.868210 8.495769 7.333906 7.184832 27 C 12.573552 12.061112 9.705413 8.585062 8.351771 28 C 12.879492 12.170502 9.899581 8.852740 8.472465 29 C 11.946565 11.104269 8.927285 7.939529 7.458259 30 C 10.582906 9.801027 7.599491 6.570238 6.128379 31 C 14.275231 13.507081 11.260953 10.247772 9.827297 32 H 1.080222 3.136796 4.463228 4.872365 5.422558 33 H 3.150749 1.079561 2.876238 4.063181 4.429518 34 H 5.114293 5.456713 4.160450 2.759038 2.218837 35 H 7.388898 6.923182 6.350475 5.378567 3.808660 36 H 5.948080 4.887853 2.756671 2.177050 2.211845 37 H 9.280633 9.331249 7.031292 5.734903 5.865356 38 H 11.217270 10.980703 8.581504 7.387981 7.381968 39 H 13.426790 12.996854 10.610767 9.476782 9.301058 40 H 12.369683 11.384693 9.321337 8.419797 7.838552 41 H 9.905302 8.995762 6.904431 5.948990 5.399698 42 H 4.146002 2.666483 1.086265 2.176918 2.909634 43 H 3.904389 3.175233 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639434 3.736325 4.063109 3.647044 2.644790 22 C 3.099928 4.140117 4.651117 4.587262 3.859702 23 C 4.749011 5.598100 6.322292 6.625519 6.125571 24 C 4.816335 5.540972 5.958129 6.140081 5.726268 25 C 6.051665 6.590518 6.814224 7.020212 6.768551 26 C 7.167258 7.706650 8.040066 8.342155 8.096236 27 C 8.355340 8.782891 8.981246 9.285596 9.141804 28 C 8.586436 8.895697 8.866566 9.092078 9.055703 29 C 7.689898 7.958246 7.780322 7.903468 7.898065 30 C 6.382021 6.755422 6.677981 6.777889 6.667315 31 C 9.942697 10.175562 10.060889 10.290304 10.328279 32 H 5.565083 6.211110 6.910001 6.552801 5.720069 33 H 5.519524 6.128493 6.022472 4.935703 3.927295 34 H 1.082042 2.111934 3.397449 3.859320 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389706 4.380087 3.703761 2.710571 37 H 5.578369 6.372515 7.184026 7.592900 7.136258 38 H 7.267374 7.897208 8.411186 8.766375 8.440125 39 H 9.239964 9.677516 9.946957 10.301769 10.149777 40 H 8.149489 8.314406 7.949821 7.997551 8.087876 41 H 5.790833 6.124738 5.892645 5.867766 5.777411 42 H 4.306614 5.248781 5.273359 4.272656 2.967531 43 H 4.679048 5.877251 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093680 4.721358 3.029045 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209882 4.270528 2.794738 29 C 6.491335 5.521348 4.950595 3.765263 2.421938 30 C 5.131746 4.136491 3.768434 2.486132 1.399973 31 C 8.829006 7.727454 6.621137 5.705849 4.230073 32 H 6.300762 7.323045 9.049689 9.458542 10.885546 33 H 5.007833 6.460117 8.795751 8.607185 9.783355 34 H 2.958768 3.073028 4.309335 4.679917 6.007685 35 H 4.901602 5.297818 6.721011 6.270062 6.935888 36 H 1.085128 2.129156 4.479519 3.911480 4.949061 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288572 4.840788 2.737957 2.738086 2.162528 39 H 8.220289 6.865579 5.071768 4.653483 3.404588 40 H 6.952179 6.157073 5.889965 4.632744 3.404698 41 H 4.482510 3.743047 4.034687 2.678467 2.147337 42 H 2.758340 4.153781 6.486900 6.217219 7.368753 43 H 3.079319 4.114851 6.092302 6.150187 7.437996 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916815 13.233455 13.607442 12.724201 11.350955 33 H 11.054325 12.178775 12.173426 11.038284 9.790386 34 H 6.978900 8.239950 8.644946 7.892776 6.566241 35 H 8.115220 8.935453 8.728550 7.652041 6.682329 36 H 6.252246 7.321423 7.322277 6.251614 4.964223 37 H 2.923186 4.253367 5.283250 5.303825 4.304284 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610638 9.731575 9.776935 8.708675 7.441627 43 H 8.506153 9.732166 10.013845 9.130679 7.814691 31 32 33 34 35 31 C 0.000000 32 H 15.015945 0.000000 33 H 13.462113 4.166288 0.000000 34 H 10.032620 5.508593 6.080836 0.000000 35 H 9.832929 7.932007 7.018377 4.190830 0.000000 36 H 8.640097 6.871128 4.871149 3.968229 5.152907 37 H 6.623094 9.745345 9.773913 5.012574 7.523095 38 H 4.583197 11.782325 11.260468 6.919318 8.556567 39 H 2.675307 14.049692 13.150997 9.044142 9.888486 40 H 2.676166 13.188660 11.224766 8.475753 7.744347 41 H 4.596527 10.717820 8.918633 6.129791 5.927928 42 H 11.084927 5.195144 2.573225 4.783075 6.261052 43 H 11.377304 4.811192 3.529849 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590235 2.280108 0.000000 39 H 8.311044 4.707122 2.454275 0.000000 40 H 6.582376 6.321488 4.956177 4.302434 0.000000 41 H 4.185660 4.775809 4.295743 4.955199 2.475998 42 H 2.492354 7.493155 8.823832 10.686760 8.987113 43 H 3.221967 6.970016 8.510234 10.583707 9.587303 41 42 43 41 H 0.000000 42 H 6.647887 0.000000 43 H 7.215532 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252945 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3150324775 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2809014853 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000015 0.000018 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2971 867. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3132 2947. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001670 -0.000000309 0.000000130 2 9 -0.000000190 -0.000002506 -0.000000177 3 9 -0.000001326 0.000001153 -0.000000066 4 8 0.000001502 0.000000557 0.000000129 5 1 0.000001701 0.000000648 0.000000175 6 7 0.000000379 0.000001958 0.000000150 7 7 0.000001292 0.000001373 0.000000214 8 7 0.000000503 0.000001879 0.000000046 9 7 0.000000040 0.000000014 0.000000026 10 7 -0.000001747 -0.000001503 -0.000000223 11 6 0.000001259 0.000001389 0.000000196 12 6 0.000000074 0.000002124 0.000000199 13 6 0.000000465 0.000001902 0.000000212 14 6 0.000000543 0.000000984 0.000000111 15 6 -0.000000199 -0.000000065 0.000000067 16 6 0.000000176 -0.000000896 -0.000000051 17 6 -0.000000435 -0.000001592 -0.000000181 18 6 -0.000001577 -0.000001340 -0.000000250 19 6 -0.000001915 -0.000000480 -0.000000179 20 6 -0.000001117 0.000000253 0.000000019 21 6 0.000000005 0.000000680 0.000000004 22 6 0.000000501 0.000000183 0.000000017 23 6 0.000001371 -0.000000714 0.000000072 24 6 0.000000511 -0.000000517 -0.000000007 25 6 0.000000040 -0.000000722 -0.000000041 26 6 0.000000573 -0.000001057 -0.000000020 27 6 0.000000109 -0.000001262 -0.000000087 28 6 -0.000000895 -0.000001081 -0.000000130 29 6 -0.000001414 -0.000000759 -0.000000120 30 6 -0.000000967 -0.000000547 -0.000000114 31 6 -0.000001310 -0.000001350 -0.000000220 32 1 0.000001692 0.000001124 0.000000199 33 1 -0.000000687 0.000002503 0.000000118 34 1 0.000000898 -0.000001025 -0.000000015 35 1 -0.000001941 -0.000002031 -0.000000248 36 1 -0.000000516 0.000001138 0.000000042 37 1 0.000001971 -0.000001075 0.000000051 38 1 0.000001307 -0.000001099 0.000000005 39 1 0.000000510 -0.000001500 -0.000000083 40 1 -0.000002171 -0.000000688 -0.000000199 41 1 -0.000001361 -0.000000302 -0.000000107 42 1 -0.000000287 0.000002165 0.000000121 43 1 0.000000964 0.000002393 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002506 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000035 Search for a local minimum. Step number 124 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -1.00D-11 DEPred=-1.22D-11 R= 8.20D-01 Trust test= 8.20D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.85628724D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685438D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 -0.00000 0.00000 0.00000 0.00000 2.02659 A27 2.16561 0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 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-2.58405 D41 2.44632 0.00000 0.00000 -0.00000 -0.00000 2.44632 D42 -0.10411 0.00000 0.00000 -0.00000 -0.00000 -0.10411 D43 0.07994 -0.00000 0.00000 0.00000 0.00000 0.07995 D44 2.67474 -0.00000 0.00000 0.00000 0.00000 2.67474 D45 -2.39599 -0.00000 0.00000 0.00001 0.00001 -2.39598 D46 0.19881 0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 -0.00000 -0.00000 -2.88748 D48 0.27081 -0.00000 0.00000 -0.00000 -0.00000 0.27080 D49 -0.26608 -0.00000 0.00000 -0.00000 -0.00000 -0.26608 D50 2.89221 -0.00000 0.00000 -0.00000 -0.00000 2.89220 D51 2.29320 0.00000 0.00000 -0.00001 -0.00001 2.29320 D52 -0.83170 -0.00000 0.00000 -0.00001 -0.00001 -0.83171 D53 0.04287 -0.00000 0.00000 0.00001 0.00001 0.04288 D54 3.07869 -0.00000 0.00000 0.00000 0.00000 3.07869 D55 -2.52965 0.00000 0.00000 0.00001 0.00001 -2.52964 D56 0.50617 -0.00000 0.00000 0.00000 0.00000 0.50617 D57 1.20081 0.00000 0.00000 0.00001 0.00001 1.20082 D58 -2.04656 -0.00000 0.00000 0.00000 0.00000 -2.04655 D59 -0.22920 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0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.601599D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708046 5.250767 7.303184 2 9 0 -1.091594 8.017441 3.885132 3 9 0 3.926311 9.708385 4.030381 4 8 0 3.114441 5.636642 4.849346 5 1 0 3.289057 5.419102 3.912013 6 7 0 5.231370 7.470077 0.931306 7 7 0 4.367655 6.040626 2.442240 8 7 0 4.965572 7.083328 3.067005 9 7 0 2.060508 7.508360 8.471418 10 7 0 -0.517370 9.401913 15.385921 11 6 0 4.551026 6.321899 1.164619 12 6 0 5.469511 7.922551 2.151300 13 6 0 4.957400 7.164373 4.517667 14 6 0 3.556729 6.923840 5.050518 15 6 0 2.444204 8.031709 4.946871 16 6 0 1.085418 7.559530 4.605707 17 6 0 0.142480 8.435583 4.209640 18 6 0 0.383056 9.855000 4.363891 19 6 0 1.672016 10.260672 4.334256 20 6 0 2.684666 9.396683 4.460454 21 6 0 3.107269 7.546341 6.302341 22 6 0 2.326238 6.878740 7.363694 23 6 0 1.051670 5.472468 8.871401 24 6 0 1.337726 6.723962 9.342314 25 6 0 0.940411 7.282705 10.649328 26 6 0 0.404763 6.470878 11.657042 27 6 0 0.025977 7.010879 12.875448 28 6 0 0.185259 8.382412 13.105128 29 6 0 0.725879 9.203147 12.109350 30 6 0 1.099068 8.652049 10.893562 31 6 0 -0.203299 8.946353 14.366548 32 1 0 4.181102 5.675190 0.382440 33 1 0 5.988408 8.832227 2.413380 34 1 0 0.853050 6.506315 4.692629 35 1 0 -0.451595 10.488749 4.658454 36 1 0 3.749299 8.320849 6.709081 37 1 0 0.490822 4.681461 9.347155 38 1 0 0.289820 5.404130 11.500335 39 1 0 -0.386512 6.375177 13.650476 40 1 0 0.849849 10.264920 12.289501 41 1 0 1.518186 9.281368 10.117747 42 1 0 5.348589 8.135723 4.806495 43 1 0 5.602515 6.381470 4.924285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213018 0.000000 3 F 5.958380 5.297146 0.000000 4 O 2.854500 4.928352 4.231894 0.000000 5 H 3.745393 5.093348 4.337978 0.977960 0.000000 6 N 7.611831 7.000326 4.039489 4.816005 4.106543 7 N 5.596979 5.982737 4.021124 2.743703 1.926110 8 N 5.649333 6.183135 2.983133 2.948953 2.508862 9 N 2.566267 5.588286 5.295672 4.211118 5.163575 10 N 9.354952 11.598045 12.197890 11.763789 12.728010 11 C 6.849222 6.489624 4.480084 4.013797 3.155279 12 C 6.915848 6.786993 3.016889 4.248668 3.757891 13 C 4.688208 6.141511 2.787937 2.416706 2.489207 14 C 3.360254 4.915384 2.988472 1.375852 1.905801 15 C 3.718572 3.691797 2.418230 2.488990 2.934351 16 C 3.604779 2.338439 3.608219 2.806028 3.149392 17 C 4.707872 1.342792 3.996189 4.132293 4.369060 18 C 5.620854 2.404252 3.561935 5.048829 5.322239 19 C 5.823656 3.587665 2.340770 4.871094 5.121904 20 C 5.120890 4.061213 1.350482 3.804452 4.060447 21 C 2.868653 4.867781 3.241461 2.399624 3.204974 22 C 1.742446 5.007855 4.655975 2.913077 3.869323 23 C 1.714434 5.994443 7.045709 4.523152 5.440981 24 C 2.542732 6.111917 6.619984 4.952347 5.915954 25 C 3.989325 7.100932 7.655716 6.409035 7.374318 26 C 4.705666 8.064337 9.002705 7.374485 8.331317 27 C 6.080910 9.115258 10.036152 8.708929 9.670812 28 C 6.766730 9.315143 9.904782 9.180267 10.145350 29 C 6.299618 8.505697 8.704468 8.434029 9.385372 30 C 4.983010 7.370198 7.497493 7.048898 7.999377 31 C 8.197665 10.559926 11.156645 10.608427 11.573044 32 H 7.361579 6.749542 5.444176 4.592657 3.649550 33 H 7.420144 7.277112 2.763076 4.940180 4.602371 34 H 3.020334 2.591756 4.487400 2.427917 2.779483 35 H 6.252607 2.667394 4.491046 6.024616 6.344365 36 H 3.734310 5.612575 3.021924 3.326654 4.056543 37 H 2.446132 6.592913 8.083355 5.293962 6.157516 38 H 4.432941 8.168784 9.356864 7.229676 8.159552 39 H 6.777875 9.927544 11.056986 9.500632 10.452825 40 H 7.123313 8.913685 8.831048 9.050151 9.980680 41 H 4.919711 6.874151 6.560292 6.602129 7.520918 42 H 5.273517 6.506832 2.257985 3.352411 3.524457 43 H 4.701546 6.969028 3.831069 2.598249 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179799 6.620284 6.150425 0.000000 10 N 15.675328 14.237296 13.681892 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408458 12 C 1.322811 2.200085 1.340435 7.192826 14.600906 13 C 3.609779 2.432695 1.452947 4.913497 12.373304 14 C 4.480034 2.870676 2.438155 3.779272 11.382429 15 C 4.920211 3.733262 3.284907 3.583790 10.937191 16 C 5.540590 4.214349 4.201186 3.987121 11.053339 17 C 6.129965 5.168329 5.137745 4.764590 11.237368 18 C 6.401300 5.841166 5.510312 5.019197 11.068026 19 C 5.660078 5.353034 4.748573 4.984200 11.299123 20 C 4.759454 4.262483 3.534946 4.476959 11.385029 21 C 5.776300 4.330835 3.759664 2.408743 9.954525 22 C 7.082732 5.393564 5.046729 1.301571 8.877423 23 C 9.192684 7.256216 7.183627 2.307075 7.767973 24 C 9.298505 7.566930 7.257404 1.377009 6.865712 25 C 10.624848 8.980259 8.586809 2.459437 5.389943 26 C 11.804064 10.040030 9.744988 3.737119 4.831753 27 C 13.037235 11.342107 10.982276 4.876708 3.509237 28 C 13.209751 11.690748 11.193879 5.074623 2.595205 29 C 12.175863 10.803568 10.209438 4.229431 3.510141 30 C 10.849863 9.430167 8.869370 2.845905 4.832852 31 C 14.567798 13.096793 12.564544 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560899 16.157616 33 H 2.150605 3.228112 2.128866 7.340357 14.523654 34 H 5.852015 4.199234 4.459645 4.091613 11.162842 35 H 7.436403 6.922613 6.593580 5.452712 10.782582 36 H 6.025200 4.877265 4.034290 2.572544 9.729374 37 H 10.053640 8.034614 8.076672 3.349953 7.730835 38 H 11.848690 9.954043 9.787922 4.091145 5.633081 39 H 13.947641 12.179433 11.880915 5.839063 3.491421 40 H 12.490695 11.277773 10.588490 4.862311 3.493120 41 H 10.072696 8.805412 8.150387 2.479530 5.649042 42 H 3.933690 3.307774 2.068831 4.963539 12.162934 43 H 4.155322 2.793135 2.085136 5.137883 12.490872 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614087 1.517783 0.000000 15 C 4.654844 4.120632 2.693072 1.573476 0.000000 16 C 5.038180 5.037476 3.893089 2.590239 1.478392 17 C 5.759782 5.733866 4.989419 3.827472 2.450420 18 C 6.331676 5.873836 5.309214 4.374398 2.812933 19 C 5.818009 4.965186 4.518235 3.898669 2.437180 20 C 4.878537 3.906484 3.186189 2.687680 1.468870 21 C 5.475389 4.790915 2.598836 1.468531 1.585098 22 C 6.609712 6.175659 3.886447 2.620482 2.680352 23 C 8.506557 8.407138 6.088700 4.793844 4.887821 24 C 8.795547 8.379674 6.047579 4.835642 4.717459 25 C 10.194087 9.650836 7.331267 6.190362 5.944781 26 C 11.282935 10.868217 8.495770 7.333909 7.184839 27 C 12.573555 12.061118 9.705410 8.585063 8.351781 28 C 12.879495 12.170503 9.899567 8.852739 8.472484 29 C 11.946568 11.104267 8.927263 7.939525 7.458285 30 C 10.582909 9.801025 7.599470 6.570234 6.128405 31 C 14.275234 13.507081 11.260938 10.247770 9.827318 32 H 1.080222 3.136796 4.463228 4.872363 5.422548 33 H 3.150749 1.079561 2.876237 4.063189 4.429535 34 H 5.114283 5.456720 4.160450 2.759039 2.218837 35 H 7.388893 6.923199 6.350474 5.378564 3.808659 36 H 5.948078 4.887857 2.756672 2.177050 2.211845 37 H 9.280635 9.331256 7.031296 5.734905 5.865353 38 H 11.217273 10.980716 8.581516 7.387988 7.381968 39 H 13.426792 12.996862 10.610769 9.476785 9.301064 40 H 12.369686 11.384686 9.321307 8.419791 7.838585 41 H 9.905305 8.995756 6.904401 5.948983 5.399733 42 H 4.146001 2.666482 1.086265 2.176917 2.909635 43 H 3.904391 3.175227 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736324 4.063106 3.647040 2.644789 22 C 3.099935 4.140122 4.651118 4.587261 3.859703 23 C 4.749011 5.598096 6.322283 6.625511 6.125568 24 C 4.816355 5.540992 5.958144 6.140090 5.726276 25 C 6.051695 6.590554 6.814254 7.020232 6.768566 26 C 7.167271 7.706662 8.040074 8.342161 8.096243 27 C 8.355360 8.782914 8.981265 9.285610 9.141816 28 C 8.586476 8.895749 8.866615 9.092112 9.055725 29 C 7.689954 7.958324 7.780396 7.903519 7.898095 30 C 6.382076 6.755496 6.678051 6.777937 6.667344 31 C 9.942740 10.175619 10.060944 10.290341 10.328302 32 H 5.565068 6.211095 6.909988 6.552786 5.720056 33 H 5.519544 6.128519 6.022502 4.935732 3.927319 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308400 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389705 4.380083 3.703756 2.710569 37 H 5.578365 6.372506 7.184012 7.592889 7.136253 38 H 7.267367 7.897193 8.411170 8.766365 8.440124 39 H 9.239973 9.677525 9.946962 10.301774 10.149785 40 H 8.149559 8.314505 7.949919 7.997618 8.087914 41 H 5.790906 6.124838 5.892744 5.867833 5.777450 42 H 4.306616 5.248783 5.273361 4.272658 2.967533 43 H 4.679047 5.877251 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588746 2.539756 1.475920 0.000000 26 C 6.093683 4.721361 3.029044 2.508473 1.400524 27 C 7.279204 5.973951 4.410345 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794738 29 C 6.491331 5.521347 4.950598 3.765263 2.421938 30 C 5.131742 4.136489 3.768437 2.486132 1.399974 31 C 8.829005 7.727454 6.621138 5.705849 4.230074 32 H 6.300758 7.323043 9.049690 9.458544 10.885549 33 H 5.007843 6.460125 8.795760 8.607192 9.783360 34 H 2.958772 3.073040 4.309341 4.679941 6.007718 35 H 4.901596 5.297815 6.720996 6.270074 6.935919 36 H 1.085128 2.129155 4.479520 3.911476 4.949054 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288580 4.840793 2.737953 2.738087 2.162528 39 H 8.220293 6.865582 5.071766 4.653484 3.404588 40 H 6.952172 6.157070 5.889969 4.632744 3.404698 41 H 4.482502 3.743044 4.034691 2.678468 2.147337 42 H 2.758341 4.153779 6.486902 6.217213 7.368743 43 H 3.079321 4.114850 6.092306 6.150179 7.437980 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916816 13.233457 13.607447 12.724208 11.350961 33 H 11.054336 12.178783 12.173428 11.038280 9.790383 34 H 6.978915 8.239973 8.644988 7.892834 6.566298 35 H 8.115224 8.935471 8.728605 7.652128 6.682409 36 H 6.252249 7.321422 7.322266 6.251594 4.964202 37 H 2.923182 4.253365 5.283253 5.303830 4.304289 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610639 9.731571 9.776919 8.708647 7.441600 43 H 8.506152 9.732159 10.013821 9.130641 7.814655 31 32 33 34 35 31 C 0.000000 32 H 15.015950 0.000000 33 H 13.462113 4.166288 0.000000 34 H 10.032665 5.508578 6.080851 0.000000 35 H 9.832992 7.931994 7.018408 4.190829 0.000000 36 H 8.640086 6.871125 4.871157 3.968233 5.152899 37 H 6.623097 9.745347 9.773922 5.012575 7.523075 38 H 4.583196 11.782324 11.260485 6.919314 8.556541 39 H 2.675308 14.049693 13.151009 9.044155 9.888486 40 H 2.676166 13.188668 11.224757 8.475823 7.744464 41 H 4.596527 10.717828 8.918626 6.129864 5.928042 42 H 11.084908 5.195143 2.573225 4.783076 6.261053 43 H 11.377277 4.811196 3.529840 4.756750 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590248 2.280096 0.000000 39 H 8.311049 4.707118 2.454274 0.000000 40 H 6.582348 6.321496 4.956177 4.302434 0.000000 41 H 4.185626 4.775817 4.295743 4.955199 2.475998 42 H 2.492355 7.493158 8.823846 10.686763 8.987075 43 H 3.221971 6.970022 8.510251 10.583709 9.587253 41 42 43 41 H 0.000000 42 H 6.647848 0.000000 43 H 7.215483 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252936 0.0642913 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3143601673 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2802291918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000014 -0.000019 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2637. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2859 1718. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2637. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2880 1740. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001665 -0.000000333 0.000000065 2 9 -0.000000132 -0.000002497 -0.000000201 3 9 -0.000001407 0.000001127 0.000000002 4 8 0.000001574 0.000000715 0.000000134 5 1 0.000001754 0.000000652 0.000000169 6 7 0.000000378 0.000001890 0.000000192 7 7 0.000001424 0.000001308 0.000000134 8 7 0.000000543 0.000001852 0.000000293 9 7 -0.000000080 -0.000000012 -0.000000077 10 7 -0.000001702 -0.000001515 -0.000000219 11 6 0.000001129 0.000001456 0.000000188 12 6 -0.000000008 0.000002140 0.000000073 13 6 0.000000401 0.000001940 0.000000133 14 6 0.000000381 0.000000544 0.000000108 15 6 -0.000000140 0.000000454 -0.000000034 16 6 0.000000076 -0.000000888 -0.000000037 17 6 -0.000000505 -0.000001637 -0.000000103 18 6 -0.000001417 -0.000001437 -0.000000146 19 6 -0.000001712 -0.000000507 -0.000000149 20 6 -0.000001309 0.000000210 -0.000000148 21 6 0.000000251 0.000000643 0.000000047 22 6 0.000000406 0.000000137 0.000000093 23 6 0.000001517 -0.000000684 0.000000012 24 6 0.000000469 -0.000000439 0.000000028 25 6 0.000000030 -0.000000655 -0.000000046 26 6 0.000000566 -0.000000996 -0.000000064 27 6 0.000000125 -0.000001183 -0.000000049 28 6 -0.000000862 -0.000001162 -0.000000152 29 6 -0.000001433 -0.000000792 -0.000000162 30 6 -0.000000964 -0.000000617 -0.000000103 31 6 -0.000001409 -0.000001312 -0.000000165 32 1 0.000001720 0.000001122 0.000000193 33 1 -0.000000677 0.000002570 0.000000152 34 1 0.000000884 -0.000001094 -0.000000006 35 1 -0.000002014 -0.000001973 -0.000000319 36 1 -0.000000501 0.000001108 0.000000072 37 1 0.000001967 -0.000001091 0.000000079 38 1 0.000001373 -0.000001146 0.000000022 39 1 0.000000560 -0.000001498 -0.000000053 40 1 -0.000002218 -0.000000671 -0.000000199 41 1 -0.000001395 -0.000000305 -0.000000134 42 1 -0.000000299 0.000002220 0.000000138 43 1 0.000000990 0.000002357 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002570 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000035 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= 2.32D-11 DEPred=-1.60D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.34564305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87610 0.00000 0.00000 0.00000 0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 -0.00000 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A63 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09669 A68 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00712 -0.00000 0.00000 -0.00000 -0.00000 0.00712 D2 3.13316 -0.00000 0.00000 -0.00001 -0.00001 3.13315 D3 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12272 0.00000 0.00000 -0.00000 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2.44632 0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10411 0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07995 -0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 -0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 0.00001 0.00001 -2.88748 D48 0.27080 -0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26608 0.00000 0.00000 0.00000 0.00000 -0.26608 D50 2.89220 -0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 0.00000 0.00000 0.00001 0.00001 2.29320 D52 -0.83171 0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04288 -0.00000 0.00000 -0.00001 -0.00001 0.04287 D54 3.07869 0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52964 -0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 0.00000 0.00000 -0.00000 -0.00000 0.50617 D57 1.20082 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04655 0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22919 0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69895 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00001 0.00001 2.78065 D74 -0.25188 -0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06327 0.00000 0.00000 0.00003 0.00003 -0.06325 D76 3.06192 0.00000 0.00000 0.00002 0.00002 3.06195 D77 1.27093 0.00000 0.00000 0.00003 0.00003 1.27095 D78 -1.88706 0.00000 0.00000 0.00002 0.00002 -1.88704 D79 -2.67956 0.00000 0.00000 0.00003 0.00003 -2.67954 D80 0.44563 0.00000 0.00000 0.00002 0.00002 0.44566 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95348 0.00000 0.00000 0.00003 0.00003 -2.95345 D86 0.18852 0.00000 0.00000 0.00003 0.00003 0.18855 D87 0.19845 0.00000 0.00000 0.00003 0.00003 0.19848 D88 -2.94274 0.00000 0.00000 0.00003 0.00003 -2.94271 D89 -3.13236 -0.00000 0.00000 -0.00000 -0.00000 -3.13236 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 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 0.000031 0.000004 NO Predicted change in Energy=-1.241882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708074 5.250753 7.303193 2 9 0 -1.091587 8.017480 3.885163 3 9 0 3.926335 9.708383 4.030400 4 8 0 3.114433 5.636640 4.849337 5 1 0 3.289050 5.419100 3.912005 6 7 0 5.231338 7.470078 0.931295 7 7 0 4.367650 6.040613 2.442231 8 7 0 4.965564 7.083317 3.066995 9 7 0 2.060513 7.508356 8.471416 10 7 0 -0.517408 9.401921 15.385900 11 6 0 4.551006 6.321893 1.164609 12 6 0 5.469487 7.922548 2.151288 13 6 0 4.957402 7.164356 4.517657 14 6 0 3.556733 6.923832 5.050516 15 6 0 2.444217 8.031714 4.946883 16 6 0 1.085425 7.559548 4.605728 17 6 0 0.142493 8.435610 4.209666 18 6 0 0.383082 9.855024 4.363918 19 6 0 1.672046 10.260686 4.334279 20 6 0 2.684688 9.396688 4.460472 21 6 0 3.107287 7.546330 6.302345 22 6 0 2.326252 6.878731 7.363697 23 6 0 1.051692 5.472457 8.871407 24 6 0 1.337734 6.723956 9.342313 25 6 0 0.940409 7.282703 10.649323 26 6 0 0.404796 6.470870 11.657051 27 6 0 0.026001 7.010874 12.875453 28 6 0 0.185237 8.382415 13.105114 29 6 0 0.725822 9.203156 12.109322 30 6 0 1.099022 8.652055 10.893538 31 6 0 -0.203330 8.946359 14.366530 32 1 0 4.181080 5.675184 0.382431 33 1 0 5.988379 8.832228 2.413367 34 1 0 0.853047 6.506334 4.692650 35 1 0 -0.451563 10.488780 4.658481 36 1 0 3.749327 8.320828 6.709086 37 1 0 0.490847 4.681449 9.347164 38 1 0 0.289890 5.404116 11.500359 39 1 0 -0.386460 6.375168 13.650493 40 1 0 0.849758 10.264935 12.289458 41 1 0 1.518114 9.281378 10.117712 42 1 0 5.348601 8.135703 4.806487 43 1 0 5.602514 6.381448 4.924268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213043 0.000000 3 F 5.958383 5.297149 0.000000 4 O 2.854499 4.928350 4.231895 0.000000 5 H 3.745395 5.093356 4.337983 0.977960 0.000000 6 N 7.611825 7.000312 4.039492 4.815998 4.106534 7 N 5.596979 5.982752 4.021141 2.743703 1.926108 8 N 5.649328 6.183134 2.983139 2.948950 2.508856 9 N 2.566267 5.588261 5.295662 4.211119 5.163576 10 N 9.354952 11.597988 12.197875 11.763791 12.728011 11 C 6.849220 6.489629 4.480098 4.013793 3.155273 12 C 6.915840 6.786975 3.016883 4.248662 3.757883 13 C 4.688201 6.141510 2.787936 2.416706 2.489203 14 C 3.360251 4.915383 2.988472 1.375851 1.905802 15 C 3.718582 3.691797 2.418229 2.488992 2.934359 16 C 3.604795 2.338439 3.608221 2.806028 3.149402 17 C 4.707895 1.342792 3.996191 4.132292 4.369068 18 C 5.620877 2.404251 3.561935 5.048829 5.322245 19 C 5.823675 3.587666 2.340769 4.871095 5.121911 20 C 5.120900 4.061213 1.350483 3.804452 4.060452 21 C 2.868652 4.867781 3.241458 2.399624 3.204976 22 C 1.742446 5.007851 4.655971 2.913078 3.869326 23 C 1.714434 5.994448 7.045707 4.523152 5.440982 24 C 2.542733 6.111898 6.619976 4.952348 5.915956 25 C 3.989325 7.100899 7.655705 6.409036 7.374319 26 C 4.705666 8.064329 9.002695 7.374485 8.331319 27 C 6.080911 9.115238 10.036141 8.708930 9.670814 28 C 6.766729 9.315093 9.904769 9.180268 10.145351 29 C 6.299618 8.505621 8.704454 8.434031 9.385373 30 C 4.983009 7.370127 7.497479 7.048899 7.999377 31 C 8.197664 10.559871 11.156630 10.608428 11.573045 32 H 7.361579 6.749556 5.444195 4.592654 3.649546 33 H 7.420134 7.277082 2.763054 4.940172 4.602362 34 H 3.020347 2.591756 4.487403 2.427917 2.779495 35 H 6.252637 2.667392 4.491046 6.024617 6.344373 36 H 3.734306 5.612577 3.021920 3.326653 4.056543 37 H 2.446132 6.592924 8.083354 5.293962 6.157517 38 H 4.432941 8.168805 9.356855 7.229675 8.159553 39 H 6.777875 9.927540 11.056976 9.500632 10.452827 40 H 7.123312 8.913588 8.831032 9.050153 9.980681 41 H 4.919709 6.874056 6.560277 6.602130 7.520918 42 H 5.273510 6.506830 2.257980 3.352411 3.524454 43 H 4.701534 6.969027 3.831067 2.598250 2.702389 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179794 6.620288 6.150427 0.000000 10 N 15.675322 14.237301 13.681898 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408456 12 C 1.322811 2.200085 1.340435 7.192821 14.600905 13 C 3.609778 2.432694 1.452947 4.913503 12.373316 14 C 4.480030 2.870682 2.438154 3.779272 11.382430 15 C 4.920206 3.733277 3.284909 3.583778 10.937174 16 C 5.540583 4.214366 4.201187 3.987099 11.053304 17 C 6.129952 5.168345 5.137744 4.764568 11.237323 18 C 6.401286 5.841181 5.510310 5.019180 11.067984 19 C 5.660067 5.353050 4.748573 4.984188 11.299094 20 C 4.759448 4.262499 3.534948 4.476948 11.385009 21 C 5.776296 4.330840 3.759663 2.408744 9.954527 22 C 7.082726 5.393568 5.046729 1.301571 8.877423 23 C 9.192677 7.256217 7.183625 2.307075 7.767972 24 C 9.298499 7.566933 7.257404 1.377009 6.865711 25 C 10.624841 8.980263 8.586811 2.459437 5.389942 26 C 11.804057 10.040031 9.744986 3.737117 4.831753 27 C 13.037228 11.342109 10.982276 4.876707 3.509237 28 C 13.209745 11.690752 11.193883 5.074623 2.595205 29 C 12.175858 10.803575 10.209447 4.229433 3.510142 30 C 10.849857 9.430173 8.869378 2.845908 4.832852 31 C 14.567792 13.096798 12.564549 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560899 16.157612 33 H 2.150605 3.228113 2.128866 7.340350 14.523651 34 H 5.852010 4.199251 4.459648 4.091588 11.162803 35 H 7.436387 6.922627 6.593579 5.452699 10.782538 36 H 6.025197 4.877269 4.034290 2.572550 9.729383 37 H 10.053634 8.034614 8.076669 3.349953 7.730833 38 H 11.848681 9.954042 9.787915 4.091140 5.633081 39 H 13.947633 12.179434 11.880912 5.839060 3.491421 40 H 12.490691 11.277781 10.588502 4.862315 3.493120 41 H 10.072691 8.805420 8.150399 2.479535 5.649043 42 H 3.933691 3.307774 2.068832 4.963546 12.162950 43 H 4.155324 2.793128 2.085135 5.137894 12.490895 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056005 3.614082 1.517783 0.000000 15 C 4.654851 4.120622 2.693073 1.573478 0.000000 16 C 5.038187 5.037464 3.893089 2.590238 1.478392 17 C 5.759788 5.733849 4.989418 3.827471 2.450419 18 C 6.331681 5.873816 5.309213 4.374399 2.812932 19 C 5.818015 4.965169 4.518236 3.898672 2.437181 20 C 4.878546 3.906472 3.186190 2.687681 1.468869 21 C 5.475390 4.790909 2.598835 1.468530 1.585099 22 C 6.609711 6.175653 3.886448 2.620482 2.680350 23 C 8.506554 8.407132 6.088697 4.793843 4.887823 24 C 8.795545 8.379669 6.047583 4.835642 4.717451 25 C 10.194084 9.650832 7.331273 6.190362 5.944769 26 C 11.282933 10.868210 8.495769 7.333906 7.184833 27 C 12.573552 12.061111 9.705412 8.585062 8.351773 28 C 12.879493 12.170500 9.899578 8.852740 8.472468 29 C 11.946566 11.104267 8.927281 7.939529 7.458263 30 C 10.582906 9.801025 7.599488 6.570237 6.128384 31 C 14.275232 13.507079 11.260950 10.247771 9.827301 32 H 1.080222 3.136797 4.463228 4.872366 5.422559 33 H 3.150749 1.079561 2.876238 4.063180 4.429516 34 H 5.114292 5.456711 4.160450 2.759038 2.218837 35 H 7.388896 6.923178 6.350475 5.378567 3.808661 36 H 5.948080 4.887852 2.756671 2.177050 2.211845 37 H 9.280633 9.331249 7.031293 5.734904 5.865356 38 H 11.217270 10.980704 8.581506 7.387982 7.381968 39 H 13.426790 12.996854 10.610767 9.476782 9.301059 40 H 12.369684 11.384690 9.321332 8.419796 7.838558 41 H 9.905303 8.995759 6.904426 5.948989 5.399704 42 H 4.146002 2.666483 1.086265 2.176918 2.909634 43 H 3.904389 3.175233 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639434 3.736325 4.063110 3.647045 2.644790 22 C 3.099929 4.140119 4.651119 4.587264 3.859702 23 C 4.749011 5.598102 6.322293 6.625520 6.125570 24 C 4.816339 5.540977 5.958135 6.140085 5.726269 25 C 6.051671 6.590527 6.814233 7.020218 6.768554 26 C 7.167261 7.706655 8.040072 8.342159 8.096237 27 C 8.355344 8.782898 8.981254 9.285602 9.141807 28 C 8.586444 8.895710 8.866580 9.092088 9.055708 29 C 7.689908 7.958263 7.780340 7.903481 7.898070 30 C 6.382031 6.755438 6.677997 6.777901 6.667320 31 C 9.942706 10.175576 10.060905 10.290314 10.328283 32 H 5.565082 6.211108 6.909999 6.552800 5.720070 33 H 5.519522 6.128489 6.022468 4.935700 3.927293 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389707 4.380089 3.703763 2.710571 37 H 5.578368 6.372516 7.184026 7.592901 7.136258 38 H 7.267373 7.897208 8.411187 8.766376 8.440125 39 H 9.239966 9.677521 9.946963 10.301774 10.149779 40 H 8.149502 8.314427 7.949843 7.997566 8.087883 41 H 5.790845 6.124758 5.892667 5.867780 5.777418 42 H 4.306614 5.248780 5.273359 4.272656 2.967531 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093680 4.721359 3.029045 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491335 5.521348 4.950596 3.765263 2.421938 30 C 5.131746 4.136491 3.768435 2.486132 1.399973 31 C 8.829006 7.727454 6.621137 5.705849 4.230073 32 H 6.300762 7.323045 9.049689 9.458543 10.885547 33 H 5.007832 6.460116 8.795751 8.607184 9.783354 34 H 2.958768 3.073029 4.309335 4.679920 6.007690 35 H 4.901604 5.297821 6.721013 6.270070 6.935900 36 H 1.085128 2.129156 4.479519 3.911479 4.949060 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288574 4.840789 2.737956 2.738086 2.162528 39 H 8.220290 6.865580 5.071768 4.653483 3.404588 40 H 6.952178 6.157072 5.889966 4.632744 3.404698 41 H 4.482509 3.743047 4.034688 2.678467 2.147337 42 H 2.758340 4.153780 6.486901 6.217218 7.368751 43 H 3.079319 4.114851 6.092303 6.150186 7.437993 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916815 13.233455 13.607444 12.724204 11.350957 33 H 11.054325 12.178774 12.173424 11.038281 9.790382 34 H 6.978902 8.239953 8.644953 7.892785 6.566250 35 H 8.115228 8.935464 8.728568 7.652065 6.682351 36 H 6.252246 7.321422 7.322275 6.251610 4.964219 37 H 2.923185 4.253367 5.283251 5.303826 4.304285 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610638 9.731573 9.776932 8.708670 7.441622 43 H 8.506153 9.732164 10.013841 9.130672 7.814685 31 32 33 34 35 31 C 0.000000 32 H 15.015947 0.000000 33 H 13.462110 4.166288 0.000000 34 H 10.032628 5.508593 6.080834 0.000000 35 H 9.832950 7.932004 7.018373 4.190830 0.000000 36 H 8.640095 6.871128 4.871148 3.968229 5.152910 37 H 6.623095 9.745346 9.773913 5.012574 7.523097 38 H 4.583197 11.782324 11.260469 6.919317 8.556569 39 H 2.675307 14.049692 13.150997 9.044144 9.888494 40 H 2.676166 13.188662 11.224761 8.475765 7.744376 41 H 4.596527 10.717822 8.918629 6.129803 5.927955 42 H 11.084923 5.195144 2.573225 4.783074 6.261053 43 H 11.377298 4.811191 3.529850 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590237 2.280106 0.000000 39 H 8.311044 4.707122 2.454275 0.000000 40 H 6.582371 6.321490 4.956177 4.302434 0.000000 41 H 4.185654 4.775811 4.295743 4.955199 2.475998 42 H 2.492354 7.493156 8.823834 10.686760 8.987106 43 H 3.221968 6.970018 8.510237 10.583707 9.587294 41 42 43 41 H 0.000000 42 H 6.647880 0.000000 43 H 7.215524 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252943 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3148745590 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2807435713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000014 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2114 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2121 374. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001658 -0.000000309 0.000000131 2 9 -0.000000184 -0.000002505 -0.000000171 3 9 -0.000001325 0.000001150 -0.000000060 4 8 0.000001489 0.000000549 0.000000130 5 1 0.000001699 0.000000646 0.000000172 6 7 0.000000394 0.000001953 0.000000119 7 7 0.000001293 0.000001397 0.000000216 8 7 0.000000532 0.000001860 0.000000055 9 7 0.000000034 0.000000009 0.000000036 10 7 -0.000001749 -0.000001503 -0.000000230 11 6 0.000001244 0.000001384 0.000000211 12 6 0.000000039 0.000002119 0.000000222 13 6 0.000000451 0.000001895 0.000000192 14 6 0.000000571 0.000001028 0.000000099 15 6 -0.000000213 -0.000000089 0.000000043 16 6 0.000000178 -0.000000892 -0.000000050 17 6 -0.000000442 -0.000001591 -0.000000187 18 6 -0.000001580 -0.000001345 -0.000000261 19 6 -0.000001901 -0.000000478 -0.000000172 20 6 -0.000001122 0.000000259 0.000000016 21 6 -0.000000007 0.000000677 0.000000027 22 6 0.000000524 0.000000175 0.000000017 23 6 0.000001382 -0.000000710 0.000000073 24 6 0.000000503 -0.000000513 -0.000000007 25 6 0.000000040 -0.000000720 -0.000000043 26 6 0.000000576 -0.000001052 -0.000000028 27 6 0.000000111 -0.000001264 -0.000000090 28 6 -0.000000893 -0.000001083 -0.000000141 29 6 -0.000001415 -0.000000758 -0.000000122 30 6 -0.000000967 -0.000000558 -0.000000115 31 6 -0.000001311 -0.000001343 -0.000000197 32 1 0.000001696 0.000001128 0.000000196 33 1 -0.000000679 0.000002508 0.000000117 34 1 0.000000899 -0.000001028 -0.000000018 35 1 -0.000001940 -0.000002030 -0.000000238 36 1 -0.000000518 0.000001142 0.000000039 37 1 0.000001972 -0.000001077 0.000000050 38 1 0.000001308 -0.000001099 0.000000007 39 1 0.000000510 -0.000001501 -0.000000081 40 1 -0.000002173 -0.000000687 -0.000000198 41 1 -0.000001361 -0.000000300 -0.000000108 42 1 -0.000000287 0.000002165 0.000000122 43 1 0.000000966 0.000002391 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002508 RMS 0.000001002 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 0.000000034 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= -4.55D-12 DEPred=-1.24D-11 R= 3.66D-01 Trust test= 3.66D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.62531090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685443D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87610 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 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0.00000 0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12271 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D41 2.44632 0.00000 0.00000 -0.00000 -0.00000 2.44632 D42 -0.10411 0.00000 0.00000 -0.00000 -0.00000 -0.10411 D43 0.07994 -0.00000 0.00000 0.00000 0.00000 0.07995 D44 2.67474 -0.00000 0.00000 0.00000 0.00000 2.67474 D45 -2.39599 -0.00000 0.00000 0.00001 0.00001 -2.39598 D46 0.19881 0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 -0.00000 -0.00000 -2.88748 D48 0.27081 -0.00000 0.00000 -0.00000 -0.00000 0.27080 D49 -0.26608 -0.00000 0.00000 -0.00000 -0.00000 -0.26608 D50 2.89221 -0.00000 0.00000 -0.00000 -0.00000 2.89220 D51 2.29320 -0.00000 0.00000 -0.00001 -0.00001 2.29320 D52 -0.83170 -0.00000 0.00000 -0.00001 -0.00001 -0.83171 D53 0.04287 -0.00000 0.00000 0.00001 0.00001 0.04287 D54 3.07868 -0.00000 0.00000 0.00001 0.00001 3.07869 D55 -2.52965 0.00000 0.00000 0.00001 0.00001 -2.52965 D56 0.50617 -0.00000 0.00000 0.00000 0.00000 0.50617 D57 1.20081 0.00000 0.00000 0.00001 0.00001 1.20082 D58 -2.04656 -0.00000 0.00000 0.00001 0.00001 -2.04655 D59 -0.22920 -0.00000 0.00000 0.00000 0.00000 -0.22920 D60 -2.56898 -0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 -0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69895 D73 2.78065 -0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06325 -0.00000 0.00000 -0.00003 -0.00003 -0.06328 D76 3.06195 -0.00000 0.00000 -0.00003 -0.00003 3.06192 D77 1.27095 -0.00000 0.00000 -0.00003 -0.00003 1.27092 D78 -1.88704 -0.00000 0.00000 -0.00003 -0.00003 -1.88707 D79 -2.67954 -0.00000 0.00000 -0.00003 -0.00003 -2.67956 D80 0.44566 -0.00000 0.00000 -0.00002 -0.00002 0.44563 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 0.00000 0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95345 -0.00000 0.00000 -0.00003 -0.00003 -2.95348 D86 0.18855 -0.00000 0.00000 -0.00003 -0.00003 0.18851 D87 0.19848 -0.00000 0.00000 -0.00003 -0.00003 0.19845 D88 -2.94271 -0.00000 0.00000 -0.00003 -0.00003 -2.94274 D89 -3.13236 0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02158 -0.00000 0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.440444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708042 5.250769 7.303183 2 9 0 -1.091595 8.017437 3.885126 3 9 0 3.926308 9.708387 4.030381 4 8 0 3.114442 5.636643 4.849346 5 1 0 3.289060 5.419102 3.912014 6 7 0 5.231371 7.470078 0.931307 7 7 0 4.367659 6.040625 2.442242 8 7 0 4.965573 7.083329 3.067007 9 7 0 2.060507 7.508361 8.471418 10 7 0 -0.517363 9.401912 15.385925 11 6 0 4.551030 6.321898 1.164620 12 6 0 5.469510 7.922553 2.151301 13 6 0 4.957400 7.164375 4.517668 14 6 0 3.556729 6.923841 5.050519 15 6 0 2.444203 8.031709 4.946870 16 6 0 1.085418 7.559529 4.605705 17 6 0 0.142479 8.435580 4.209636 18 6 0 0.383053 9.854997 4.363886 19 6 0 1.672013 10.260670 4.334253 20 6 0 2.684664 9.396683 4.460453 21 6 0 3.107267 7.546342 6.302341 22 6 0 2.326236 6.878741 7.363694 23 6 0 1.051667 5.472470 8.871399 24 6 0 1.337724 6.723962 9.342313 25 6 0 0.940411 7.282705 10.649329 26 6 0 0.404758 6.470879 11.657040 27 6 0 0.025974 7.010879 12.875447 28 6 0 0.185262 8.382411 13.105130 29 6 0 0.725887 9.203146 12.109354 30 6 0 1.099074 8.652049 10.893565 31 6 0 -0.203293 8.946352 14.366551 32 1 0 4.181108 5.675187 0.382442 33 1 0 5.988404 8.832231 2.413380 34 1 0 0.853050 6.506313 4.692627 35 1 0 -0.451599 10.488746 4.658447 36 1 0 3.749296 8.320851 6.709081 37 1 0 0.490818 4.681463 9.347153 38 1 0 0.289809 5.404132 11.500332 39 1 0 -0.386519 6.375178 13.650474 40 1 0 0.849862 10.264917 12.289507 41 1 0 1.518196 9.281366 10.117751 42 1 0 5.348588 8.135726 4.806496 43 1 0 5.602516 6.381474 4.924287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213015 0.000000 3 F 5.958380 5.297147 0.000000 4 O 2.854500 4.928351 4.231894 0.000000 5 H 3.745394 5.093348 4.337979 0.977960 0.000000 6 N 7.611831 7.000324 4.039489 4.816005 4.106542 7 N 5.596980 5.982737 4.021125 2.743703 1.926110 8 N 5.649333 6.183134 2.983134 2.948952 2.508861 9 N 2.566267 5.588290 5.295671 4.211118 5.163575 10 N 9.354952 11.598055 12.197889 11.763789 12.728010 11 C 6.849222 6.489623 4.480085 4.013797 3.155279 12 C 6.915848 6.786991 3.016888 4.248668 3.757891 13 C 4.688209 6.141511 2.787937 2.416706 2.489207 14 C 3.360254 4.915384 2.988472 1.375851 1.905801 15 C 3.718571 3.691797 2.418230 2.488990 2.934352 16 C 3.604777 2.338439 3.608219 2.806028 3.149392 17 C 4.707870 1.342792 3.996190 4.132293 4.369060 18 C 5.620852 2.404252 3.561935 5.048829 5.322240 19 C 5.823655 3.587665 2.340770 4.871094 5.121905 20 C 5.120889 4.061213 1.350482 3.804452 4.060447 21 C 2.868653 4.867781 3.241461 2.399624 3.204974 22 C 1.742446 5.007856 4.655975 2.913077 3.869324 23 C 1.714434 5.994443 7.045709 4.523152 5.440981 24 C 2.542732 6.111920 6.619983 4.952347 5.915955 25 C 3.989325 7.100938 7.655715 6.409035 7.374318 26 C 4.705666 8.064339 9.002705 7.374485 8.331318 27 C 6.080911 9.115261 10.036152 8.708930 9.670812 28 C 6.766730 9.315151 9.904782 9.180267 10.145350 29 C 6.299618 8.505708 8.704468 8.434029 9.385373 30 C 4.983010 7.370209 7.497493 7.048898 7.999377 31 C 8.197665 10.559935 11.156644 10.608427 11.573045 32 H 7.361579 6.749542 5.444179 4.592657 3.649550 33 H 7.420144 7.277108 2.763074 4.940179 4.602371 34 H 3.020332 2.591755 4.487401 2.427917 2.779483 35 H 6.252605 2.667394 4.491046 6.024616 6.344366 36 H 3.734310 5.612575 3.021923 3.326654 4.056543 37 H 2.446132 6.592913 8.083355 5.293963 6.157516 38 H 4.432941 8.168782 9.356864 7.229677 8.159552 39 H 6.777875 9.927546 11.056986 9.500632 10.452825 40 H 7.123313 8.913700 8.831048 9.050151 9.980681 41 H 4.919711 6.874165 6.560292 6.602129 7.520919 42 H 5.273518 6.506832 2.257985 3.352411 3.524457 43 H 4.701548 6.969027 3.831069 2.598249 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179799 6.620284 6.150424 0.000000 10 N 15.675327 14.237297 13.681891 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408458 12 C 1.322811 2.200085 1.340435 7.192825 14.600905 13 C 3.609779 2.432695 1.452947 4.913497 12.373302 14 C 4.480034 2.870677 2.438154 3.779272 11.382428 15 C 4.920211 3.733264 3.284907 3.583791 10.937193 16 C 5.540589 4.214350 4.201186 3.987124 11.053344 17 C 6.129963 5.168330 5.137744 4.764594 11.237376 18 C 6.401299 5.841167 5.510311 5.019201 11.068033 19 C 5.660077 5.353036 4.748573 4.984202 11.299128 20 C 4.759453 4.262484 3.534946 4.476960 11.385031 21 C 5.776300 4.330836 3.759664 2.408743 9.954525 22 C 7.082731 5.393564 5.046729 1.301571 8.877423 23 C 9.192683 7.256216 7.183628 2.307075 7.767973 24 C 9.298505 7.566931 7.257403 1.377009 6.865712 25 C 10.624847 8.980260 8.586809 2.459437 5.389943 26 C 11.804064 10.040030 9.744988 3.737119 4.831753 27 C 13.037235 11.342107 10.982276 4.876708 3.509237 28 C 13.209751 11.690748 11.193878 5.074623 2.595205 29 C 12.175863 10.803569 10.209437 4.229431 3.510141 30 C 10.849862 9.430167 8.869369 2.845904 4.832852 31 C 14.567798 13.096794 12.564543 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560900 16.157617 33 H 2.150605 3.228112 2.128866 7.340356 14.523651 34 H 5.852013 4.199235 4.459645 4.091615 11.162846 35 H 7.436401 6.922614 6.593579 5.452716 10.782593 36 H 6.025200 4.877265 4.034290 2.572543 9.729372 37 H 10.053640 8.034614 8.076672 3.349953 7.730836 38 H 11.848690 9.954044 9.787923 4.091145 5.633081 39 H 13.947641 12.179433 11.880915 5.839063 3.491421 40 H 12.490694 11.277773 10.588488 4.862311 3.493120 41 H 10.072695 8.805413 8.150385 2.479529 5.649042 42 H 3.933690 3.307774 2.068831 4.963538 12.162932 43 H 4.155322 2.793135 2.085136 5.137882 12.490869 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614086 1.517783 0.000000 15 C 4.654845 4.120631 2.693072 1.573476 0.000000 16 C 5.038180 5.037475 3.893089 2.590239 1.478392 17 C 5.759782 5.733864 4.989419 3.827471 2.450420 18 C 6.331676 5.873834 5.309213 4.374398 2.812933 19 C 5.818009 4.965184 4.518235 3.898669 2.437180 20 C 4.878538 3.906483 3.186189 2.687680 1.468870 21 C 5.475389 4.790914 2.598836 1.468531 1.585098 22 C 6.609712 6.175658 3.886447 2.620482 2.680352 23 C 8.506557 8.407138 6.088700 4.793844 4.887821 24 C 8.795547 8.379674 6.047579 4.835642 4.717459 25 C 10.194087 9.650835 7.331266 6.190362 5.944782 26 C 11.282936 10.868217 8.495770 7.333909 7.184839 27 C 12.573555 12.061117 9.705410 8.585063 8.351782 28 C 12.879496 12.170502 9.899566 8.852738 8.472486 29 C 11.946568 11.104265 8.927260 7.939525 7.458288 30 C 10.582909 9.801023 7.599468 6.570233 6.128408 31 C 14.275234 13.507080 11.260936 10.247769 9.827319 32 H 1.080222 3.136796 4.463228 4.872364 5.422549 33 H 3.150749 1.079561 2.876238 4.063188 4.429534 34 H 5.114283 5.456718 4.160450 2.759039 2.218837 35 H 7.388893 6.923197 6.350474 5.378564 3.808659 36 H 5.948078 4.887856 2.756672 2.177050 2.211845 37 H 9.280635 9.331256 7.031296 5.734905 5.865352 38 H 11.217274 10.980716 8.581518 7.387988 7.381967 39 H 13.426793 12.996862 10.610770 9.476785 9.301065 40 H 12.369686 11.384684 9.321304 8.419790 7.838588 41 H 9.905306 8.995754 6.904398 5.948982 5.399736 42 H 4.146002 2.666482 1.086265 2.176917 2.909635 43 H 3.904391 3.175228 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736325 4.063107 3.647040 2.644789 22 C 3.099936 4.140123 4.651119 4.587261 3.859703 23 C 4.749011 5.598096 6.322283 6.625511 6.125568 24 C 4.816356 5.540995 5.958147 6.140092 5.726277 25 C 6.051697 6.590558 6.814258 7.020235 6.768567 26 C 7.167271 7.706664 8.040076 8.342162 8.096244 27 C 8.355362 8.782917 8.981268 9.285612 9.141817 28 C 8.586480 8.895756 8.866621 9.092116 9.055727 29 C 7.689960 7.958333 7.780406 7.903525 7.898098 30 C 6.382082 6.755504 6.678059 6.777942 6.667346 31 C 9.942744 10.175626 10.060951 10.290346 10.328304 32 H 5.565069 6.211095 6.909988 6.552787 5.720057 33 H 5.519541 6.128516 6.022499 4.935729 3.927316 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308400 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389705 4.380084 3.703756 2.710569 37 H 5.578364 6.372505 7.184012 7.592888 7.136253 38 H 7.267366 7.897191 8.411168 8.766365 8.440124 39 H 9.239974 9.677526 9.946964 10.301775 10.149785 40 H 8.149566 8.314516 7.949931 7.997626 8.087918 41 H 5.790913 6.124849 5.892755 5.867841 5.777454 42 H 4.306615 5.248782 5.273361 4.272657 2.967533 43 H 4.679047 5.877251 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588746 2.539756 1.475920 0.000000 26 C 6.093683 4.721361 3.029044 2.508473 1.400524 27 C 7.279204 5.973951 4.410345 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794738 29 C 6.491330 5.521346 4.950598 3.765263 2.421938 30 C 5.131741 4.136489 3.768438 2.486132 1.399974 31 C 8.829005 7.727454 6.621138 5.705849 4.230074 32 H 6.300759 7.323044 9.049691 9.458544 10.885550 33 H 5.007842 6.460124 8.795759 8.607191 9.783359 34 H 2.958772 3.073040 4.309341 4.679943 6.007721 35 H 4.901597 5.297816 6.720997 6.270078 6.935924 36 H 1.085128 2.129154 4.479520 3.911476 4.949053 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288580 4.840793 2.737952 2.738087 2.162528 39 H 8.220293 6.865582 5.071766 4.653484 3.404588 40 H 6.952171 6.157069 5.889969 4.632744 3.404698 41 H 4.482501 3.743043 4.034691 2.678468 2.147337 42 H 2.758341 4.153779 6.486902 6.217213 7.368742 43 H 3.079321 4.114850 6.092307 6.150179 7.437979 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916816 13.233458 13.607448 12.724210 11.350963 33 H 11.054335 12.178782 12.173426 11.038278 9.790381 34 H 6.978916 8.239975 8.644992 7.892839 6.566303 35 H 8.115226 8.935475 8.728613 7.652140 6.682420 36 H 6.252250 7.321422 7.322265 6.251591 4.964199 37 H 2.923182 4.253365 5.283254 5.303831 4.304290 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610640 9.731570 9.776917 8.708644 7.441597 43 H 8.506153 9.732158 10.013819 9.130636 7.814651 31 32 33 34 35 31 C 0.000000 32 H 15.015952 0.000000 33 H 13.462111 4.166288 0.000000 34 H 10.032670 5.508579 6.080849 0.000000 35 H 9.833001 7.931995 7.018405 4.190829 0.000000 36 H 8.640084 6.871125 4.871156 3.968233 5.152900 37 H 6.623098 9.745347 9.773921 5.012575 7.523074 38 H 4.583196 11.782324 11.260486 6.919313 8.556540 39 H 2.675308 14.049693 13.151008 9.044155 9.888489 40 H 2.676166 13.188670 11.224753 8.475830 7.744480 41 H 4.596527 10.717830 8.918622 6.129871 5.928057 42 H 11.084906 5.195143 2.573225 4.783075 6.261053 43 H 11.377274 4.811195 3.529841 4.756750 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590249 2.280095 0.000000 39 H 8.311049 4.707118 2.454274 0.000000 40 H 6.582345 6.321497 4.956177 4.302434 0.000000 41 H 4.185622 4.775818 4.295743 4.955199 2.475998 42 H 2.492355 7.493158 8.823847 10.686763 8.987070 43 H 3.221971 6.970024 8.510253 10.583709 9.587247 41 42 43 41 H 0.000000 42 H 6.647844 0.000000 43 H 7.215477 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252935 0.0642912 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3142773174 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2801463446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000014 -0.000018 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3039. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3258 3177. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3039. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1803 1311. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001667 -0.000000335 0.000000063 2 9 -0.000000126 -0.000002494 -0.000000200 3 9 -0.000001414 0.000001118 0.000000001 4 8 0.000001565 0.000000699 0.000000138 5 1 0.000001751 0.000000656 0.000000168 6 7 0.000000386 0.000001890 0.000000192 7 7 0.000001415 0.000001321 0.000000141 8 7 0.000000557 0.000001839 0.000000288 9 7 -0.000000090 -0.000000006 -0.000000073 10 7 -0.000001705 -0.000001514 -0.000000220 11 6 0.000001131 0.000001453 0.000000186 12 6 -0.000000022 0.000002145 0.000000079 13 6 0.000000398 0.000001933 0.000000125 14 6 0.000000413 0.000000585 0.000000108 15 6 -0.000000153 0.000000429 -0.000000043 16 6 0.000000076 -0.000000890 -0.000000041 17 6 -0.000000516 -0.000001633 -0.000000105 18 6 -0.000001412 -0.000001444 -0.000000143 19 6 -0.000001716 -0.000000506 -0.000000156 20 6 -0.000001291 0.000000226 -0.000000134 21 6 0.000000238 0.000000634 0.000000059 22 6 0.000000409 0.000000133 0.000000092 23 6 0.000001512 -0.000000682 0.000000011 24 6 0.000000479 -0.000000438 0.000000025 25 6 0.000000031 -0.000000657 -0.000000048 26 6 0.000000564 -0.000000994 -0.000000059 27 6 0.000000126 -0.000001185 -0.000000053 28 6 -0.000000865 -0.000001160 -0.000000147 29 6 -0.000001435 -0.000000795 -0.000000163 30 6 -0.000000962 -0.000000613 -0.000000102 31 6 -0.000001405 -0.000001314 -0.000000170 32 1 0.000001718 0.000001122 0.000000190 33 1 -0.000000674 0.000002564 0.000000149 34 1 0.000000884 -0.000001094 -0.000000006 35 1 -0.000002015 -0.000001971 -0.000000317 36 1 -0.000000503 0.000001111 0.000000067 37 1 0.000001971 -0.000001092 0.000000077 38 1 0.000001374 -0.000001146 0.000000023 39 1 0.000000561 -0.000001498 -0.000000053 40 1 -0.000002219 -0.000000670 -0.000000199 41 1 -0.000001395 -0.000000305 -0.000000133 42 1 -0.000000297 0.000002220 0.000000141 43 1 0.000000987 0.000002358 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002564 RMS 0.000001006 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 0.000000034 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= -1.09D-11 DEPred=-1.44D-11 R= 7.58D-01 Trust test= 7.58D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.35804500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87610 0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 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2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A63 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09669 A68 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00712 -0.00000 0.00000 -0.00000 -0.00000 0.00712 D2 3.13316 -0.00000 0.00000 -0.00001 -0.00001 3.13315 D3 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12272 0.00000 0.00000 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D41 2.44632 0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10411 0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07995 -0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 -0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 0.00000 0.00000 -2.88748 D48 0.27080 -0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26608 0.00000 0.00000 0.00000 0.00000 -0.26608 D50 2.89220 -0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 0.00000 0.00000 0.00001 0.00001 2.29320 D52 -0.83171 0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04287 0.00000 0.00000 -0.00001 -0.00001 0.04287 D54 3.07869 0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52965 -0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 0.00000 0.00000 -0.00000 -0.00000 0.50617 D57 1.20082 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04655 0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22920 0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69895 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 -0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06328 0.00000 0.00000 0.00003 0.00003 -0.06325 D76 3.06192 0.00000 0.00000 0.00003 0.00003 3.06194 D77 1.27092 0.00000 0.00000 0.00003 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0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.272874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708072 5.250754 7.303193 2 9 0 -1.091587 8.017476 3.885160 3 9 0 3.926333 9.708383 4.030399 4 8 0 3.114433 5.636641 4.849338 5 1 0 3.289051 5.419100 3.912005 6 7 0 5.231339 7.470078 0.931296 7 7 0 4.367652 6.040613 2.442232 8 7 0 4.965565 7.083318 3.066996 9 7 0 2.060512 7.508356 8.471416 10 7 0 -0.517403 9.401920 15.385903 11 6 0 4.551008 6.321893 1.164610 12 6 0 5.469487 7.922549 2.151289 13 6 0 4.957402 7.164358 4.517658 14 6 0 3.556733 6.923833 5.050516 15 6 0 2.444216 8.031714 4.946882 16 6 0 1.085425 7.559547 4.605726 17 6 0 0.142492 8.435608 4.209664 18 6 0 0.383079 9.855022 4.363914 19 6 0 1.672043 10.260685 4.334276 20 6 0 2.684686 9.396688 4.460471 21 6 0 3.107286 7.546331 6.302345 22 6 0 2.326251 6.878731 7.363697 23 6 0 1.051690 5.472458 8.871406 24 6 0 1.337733 6.723956 9.342313 25 6 0 0.940409 7.282703 10.649324 26 6 0 0.404792 6.470871 11.657050 27 6 0 0.025998 7.010874 12.875452 28 6 0 0.185239 8.382415 13.105115 29 6 0 0.725828 9.203155 12.109325 30 6 0 1.099026 8.652055 10.893541 31 6 0 -0.203326 8.946358 14.366532 32 1 0 4.181084 5.675183 0.382433 33 1 0 5.988378 8.832230 2.413367 34 1 0 0.853048 6.506333 4.692649 35 1 0 -0.451566 10.488778 4.658476 36 1 0 3.749325 8.320830 6.709086 37 1 0 0.490845 4.681450 9.347163 38 1 0 0.289882 5.404117 11.500357 39 1 0 -0.386466 6.375169 13.650491 40 1 0 0.849768 10.264933 12.289463 41 1 0 1.518121 9.281376 10.117716 42 1 0 5.348599 8.135705 4.806488 43 1 0 5.602515 6.381450 4.924269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213041 0.000000 3 F 5.958382 5.297149 0.000000 4 O 2.854499 4.928349 4.231895 0.000000 5 H 3.745395 5.093356 4.337983 0.977960 0.000000 6 N 7.611825 7.000312 4.039492 4.815998 4.106534 7 N 5.596979 5.982752 4.021141 2.743703 1.926108 8 N 5.649329 6.183133 2.983139 2.948950 2.508856 9 N 2.566267 5.588263 5.295662 4.211119 5.163577 10 N 9.354952 11.597994 12.197876 11.763791 12.728011 11 C 6.849220 6.489628 4.480099 4.013793 3.155273 12 C 6.915840 6.786974 3.016883 4.248662 3.757882 13 C 4.688201 6.141509 2.787936 2.416706 2.489203 14 C 3.360251 4.915383 2.988472 1.375851 1.905802 15 C 3.718581 3.691797 2.418229 2.488992 2.934360 16 C 3.604794 2.338439 3.608221 2.806028 3.149402 17 C 4.707893 1.342792 3.996191 4.132292 4.369068 18 C 5.620876 2.404251 3.561935 5.048829 5.322246 19 C 5.823674 3.587666 2.340769 4.871095 5.121911 20 C 5.120900 4.061213 1.350483 3.804452 4.060452 21 C 2.868652 4.867782 3.241458 2.399624 3.204976 22 C 1.742446 5.007852 4.655971 2.913078 3.869326 23 C 1.714434 5.994448 7.045707 4.523152 5.440982 24 C 2.542733 6.111900 6.619976 4.952348 5.915956 25 C 3.989325 7.100902 7.655706 6.409036 7.374320 26 C 4.705666 8.064330 9.002696 7.374485 8.331319 27 C 6.080911 9.115240 10.036141 8.708930 9.670814 28 C 6.766729 9.315098 9.904769 9.180268 10.145351 29 C 6.299618 8.505629 8.704454 8.434031 9.385373 30 C 4.983009 7.370135 7.497480 7.048899 7.999377 31 C 8.197665 10.559877 11.156631 10.608429 11.573046 32 H 7.361579 6.749556 5.444196 4.592654 3.649546 33 H 7.420134 7.277081 2.763054 4.940172 4.602362 34 H 3.020345 2.591756 4.487403 2.427917 2.779495 35 H 6.252636 2.667392 4.491046 6.024618 6.344373 36 H 3.734306 5.612577 3.021920 3.326653 4.056543 37 H 2.446132 6.592924 8.083354 5.293962 6.157518 38 H 4.432941 8.168802 9.356856 7.229676 8.159554 39 H 6.777875 9.927541 11.056976 9.500632 10.452827 40 H 7.123312 8.913598 8.831033 9.050153 9.980681 41 H 4.919709 6.874066 6.560278 6.602130 7.520918 42 H 5.273511 6.506829 2.257980 3.352411 3.524454 43 H 4.701535 6.969027 3.831067 2.598250 2.702389 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179794 6.620289 6.150426 0.000000 10 N 15.675322 14.237301 13.681897 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408456 12 C 1.322811 2.200085 1.340435 7.192821 14.600904 13 C 3.609778 2.432694 1.452947 4.913503 12.373315 14 C 4.480030 2.870682 2.438154 3.779272 11.382430 15 C 4.920206 3.733277 3.284909 3.583779 10.937175 16 C 5.540583 4.214366 4.201187 3.987101 11.053307 17 C 6.129952 5.168345 5.137744 4.764570 11.237328 18 C 6.401285 5.841181 5.510310 5.019182 11.067990 19 C 5.660067 5.353050 4.748573 4.984190 11.299098 20 C 4.759448 4.262499 3.534948 4.476949 11.385011 21 C 5.776296 4.330840 3.759663 2.408744 9.954527 22 C 7.082726 5.393568 5.046729 1.301571 8.877423 23 C 9.192677 7.256217 7.183625 2.307075 7.767972 24 C 9.298499 7.566934 7.257404 1.377009 6.865711 25 C 10.624841 8.980263 8.586811 2.459437 5.389942 26 C 11.804057 10.040032 9.744986 3.737117 4.831753 27 C 13.037228 11.342109 10.982276 4.876707 3.509237 28 C 13.209745 11.690752 11.193883 5.074623 2.595205 29 C 12.175858 10.803575 10.209446 4.229433 3.510142 30 C 10.849857 9.430173 8.869377 2.845907 4.832852 31 C 14.567792 13.096798 12.564548 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560900 16.157613 33 H 2.150605 3.228113 2.128866 7.340349 14.523650 34 H 5.852010 4.199252 4.459648 4.091589 11.162806 35 H 7.436386 6.922628 6.593578 5.452702 10.782545 36 H 6.025198 4.877269 4.034290 2.572549 9.729382 37 H 10.053634 8.034614 8.076669 3.349953 7.730833 38 H 11.848681 9.954042 9.787916 4.091141 5.633081 39 H 13.947634 12.179434 11.880912 5.839061 3.491421 40 H 12.490691 11.277781 10.588501 4.862314 3.493120 41 H 10.072691 8.805420 8.150397 2.479535 5.649043 42 H 3.933691 3.307774 2.068832 4.963546 12.162948 43 H 4.155324 2.793128 2.085135 5.137893 12.490893 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056005 3.614082 1.517783 0.000000 15 C 4.654851 4.120622 2.693073 1.573478 0.000000 16 C 5.038188 5.037464 3.893089 2.590238 1.478392 17 C 5.759788 5.733848 4.989418 3.827471 2.450419 18 C 6.331681 5.873815 5.309212 4.374399 2.812933 19 C 5.818016 4.965168 4.518236 3.898672 2.437181 20 C 4.878547 3.906472 3.186190 2.687682 1.468869 21 C 5.475390 4.790909 2.598835 1.468530 1.585098 22 C 6.609712 6.175653 3.886448 2.620482 2.680350 23 C 8.506555 8.407132 6.088698 4.793843 4.887822 24 C 8.795545 8.379669 6.047583 4.835642 4.717451 25 C 10.194085 9.650831 7.331273 6.190362 5.944770 26 C 11.282933 10.868210 8.495769 7.333906 7.184833 27 C 12.573553 12.061111 9.705412 8.585062 8.351773 28 C 12.879493 12.170500 9.899577 8.852739 8.472469 29 C 11.946566 11.104266 8.927279 7.939528 7.458265 30 C 10.582907 9.801024 7.599486 6.570236 6.128385 31 C 14.275232 13.507079 11.260949 10.247771 9.827302 32 H 1.080222 3.136797 4.463228 4.872366 5.422560 33 H 3.150749 1.079561 2.876238 4.063180 4.429516 34 H 5.114292 5.456711 4.160450 2.759038 2.218837 35 H 7.388896 6.923178 6.350475 5.378568 3.808661 36 H 5.948080 4.887852 2.756670 2.177050 2.211845 37 H 9.280633 9.331249 7.031293 5.734904 5.865356 38 H 11.217270 10.980705 8.581507 7.387983 7.381967 39 H 13.426790 12.996854 10.610767 9.476782 9.301059 40 H 12.369684 11.384689 9.321329 8.419796 7.838560 41 H 9.905304 8.995758 6.904424 5.948988 5.399706 42 H 4.146002 2.666483 1.086265 2.176918 2.909634 43 H 3.904388 3.175233 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639434 3.736326 4.063111 3.647045 2.644790 22 C 3.099929 4.140120 4.651120 4.587264 3.859702 23 C 4.749011 5.598102 6.322293 6.625520 6.125570 24 C 4.816340 5.540979 5.958137 6.140086 5.726270 25 C 6.051672 6.590530 6.814236 7.020220 6.768555 26 C 7.167261 7.706656 8.040073 8.342160 8.096238 27 C 8.355345 8.782900 8.981256 9.285603 9.141807 28 C 8.586446 8.895714 8.866584 9.092091 9.055709 29 C 7.689912 7.958270 7.780346 7.903485 7.898072 30 C 6.382035 6.755444 6.678004 6.777905 6.667322 31 C 9.942709 10.175580 10.060910 10.290317 10.328285 32 H 5.565083 6.211109 6.910000 6.552800 5.720070 33 H 5.519521 6.128488 6.022467 4.935699 3.927292 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389707 4.380090 3.703763 2.710572 37 H 5.578368 6.372515 7.184026 7.592900 7.136257 38 H 7.267372 7.897206 8.411186 8.766375 8.440125 39 H 9.239966 9.677521 9.946963 10.301774 10.149779 40 H 8.149507 8.314435 7.949852 7.997572 8.087886 41 H 5.790851 6.124766 5.892675 5.867786 5.777421 42 H 4.306614 5.248780 5.273359 4.272656 2.967531 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508473 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491334 5.521348 4.950596 3.765263 2.421938 30 C 5.131745 4.136490 3.768435 2.486132 1.399973 31 C 8.829006 7.727454 6.621137 5.705849 4.230073 32 H 6.300762 7.323045 9.049689 9.458543 10.885548 33 H 5.007832 6.460116 8.795750 8.607183 9.783353 34 H 2.958768 3.073029 4.309335 4.679921 6.007691 35 H 4.901604 5.297822 6.721013 6.270072 6.935904 36 H 1.085128 2.129156 4.479519 3.911479 4.949059 37 H 4.931959 3.482944 1.080086 2.211125 2.943510 38 H 6.288574 4.840789 2.737956 2.738087 2.162528 39 H 8.220290 6.865580 5.071768 4.653483 3.404588 40 H 6.952177 6.157072 5.889966 4.632744 3.404698 41 H 4.482508 3.743046 4.034688 2.678467 2.147337 42 H 2.758340 4.153780 6.486901 6.217218 7.368750 43 H 3.079319 4.114851 6.092303 6.150185 7.437992 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916815 13.233456 13.607444 12.724205 11.350958 33 H 11.054325 12.178774 12.173423 11.038279 9.790381 34 H 6.978901 8.239954 8.644955 7.892789 6.566254 35 H 8.115230 8.935467 8.728574 7.652073 6.682358 36 H 6.252247 7.321422 7.322274 6.251609 4.964218 37 H 2.923185 4.253366 5.283251 5.303826 4.304285 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610639 9.731573 9.776931 8.708668 7.441620 43 H 8.506153 9.732164 10.013839 9.130669 7.814682 31 32 33 34 35 31 C 0.000000 32 H 15.015948 0.000000 33 H 13.462109 4.166288 0.000000 34 H 10.032630 5.508594 6.080834 0.000000 35 H 9.832956 7.932005 7.018372 4.190830 0.000000 36 H 8.640094 6.871129 4.871148 3.968229 5.152911 37 H 6.623095 9.745346 9.773912 5.012573 7.523097 38 H 4.583197 11.782324 11.260470 6.919315 8.556568 39 H 2.675308 14.049693 13.150997 9.044143 9.888495 40 H 2.676166 13.188664 11.224759 8.475770 7.744387 41 H 4.596527 10.717824 8.918627 6.129808 5.927966 42 H 11.084922 5.195144 2.573225 4.783074 6.261053 43 H 11.377296 4.811191 3.529850 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590238 2.280105 0.000000 39 H 8.311045 4.707121 2.454275 0.000000 40 H 6.582369 6.321491 4.956177 4.302434 0.000000 41 H 4.185651 4.775811 4.295743 4.955199 2.475998 42 H 2.492354 7.493156 8.823835 10.686761 8.987103 43 H 3.221967 6.970018 8.510239 10.583708 9.587289 41 42 43 41 H 0.000000 42 H 6.647877 0.000000 43 H 7.215520 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252942 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3148130920 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2806821065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000013 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1779. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2341 1853. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1779. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1773 1280. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001654 -0.000000306 0.000000130 2 9 -0.000000185 -0.000002505 -0.000000169 3 9 -0.000001321 0.000001150 -0.000000055 4 8 0.000001481 0.000000538 0.000000135 5 1 0.000001697 0.000000646 0.000000168 6 7 0.000000398 0.000001947 0.000000116 7 7 0.000001288 0.000001399 0.000000218 8 7 0.000000547 0.000001851 0.000000058 9 7 0.000000035 0.000000005 0.000000041 10 7 -0.000001750 -0.000001503 -0.000000234 11 6 0.000001243 0.000001393 0.000000210 12 6 0.000000025 0.000002121 0.000000220 13 6 0.000000443 0.000001887 0.000000190 14 6 0.000000598 0.000001073 0.000000096 15 6 -0.000000231 -0.000000117 0.000000031 16 6 0.000000182 -0.000000890 -0.000000050 17 6 -0.000000435 -0.000001582 -0.000000187 18 6 -0.000001584 -0.000001353 -0.000000261 19 6 -0.000001896 -0.000000473 -0.000000166 20 6 -0.000001124 0.000000257 0.000000009 21 6 -0.000000025 0.000000672 0.000000040 22 6 0.000000536 0.000000171 0.000000016 23 6 0.000001384 -0.000000713 0.000000075 24 6 0.000000502 -0.000000506 -0.000000008 25 6 0.000000039 -0.000000719 -0.000000044 26 6 0.000000576 -0.000001052 -0.000000028 27 6 0.000000110 -0.000001268 -0.000000092 28 6 -0.000000893 -0.000001084 -0.000000144 29 6 -0.000001414 -0.000000757 -0.000000125 30 6 -0.000000967 -0.000000558 -0.000000116 31 6 -0.000001312 -0.000001340 -0.000000186 32 1 0.000001698 0.000001130 0.000000197 33 1 -0.000000676 0.000002508 0.000000116 34 1 0.000000900 -0.000001027 -0.000000018 35 1 -0.000001938 -0.000002029 -0.000000236 36 1 -0.000000520 0.000001145 0.000000034 37 1 0.000001972 -0.000001078 0.000000050 38 1 0.000001309 -0.000001099 0.000000008 39 1 0.000000510 -0.000001501 -0.000000080 40 1 -0.000002174 -0.000000686 -0.000000198 41 1 -0.000001362 -0.000000300 -0.000000108 42 1 -0.000000286 0.000002165 0.000000122 43 1 0.000000966 0.000002390 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002508 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000034 Search for a local minimum. Step number 128 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 1.32D-11 DEPred=-1.27D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.56618391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87610 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 -0.00000 0.00000 0.00000 0.00000 2.02659 A27 2.16561 0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 -0.00000 0.00000 0.00000 0.00000 2.13130 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12272 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0.00001 0.00001 1.21646 D23 2.27304 0.00000 0.00000 0.00002 0.00002 2.27306 D24 0.12054 0.00000 0.00000 0.00002 0.00002 0.12056 D25 -1.95258 0.00000 0.00000 0.00002 0.00002 -1.95256 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13094 -0.00000 0.00000 -0.00001 -0.00001 -3.13095 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D30 1.17440 -0.00000 0.00000 0.00000 0.00000 1.17441 D31 -1.31616 0.00000 0.00000 0.00000 0.00000 -1.31615 D32 -2.62173 -0.00000 0.00000 0.00000 0.00000 -2.62172 D33 -2.99869 0.00000 0.00000 0.00000 0.00000 -2.99869 D34 0.79394 0.00000 0.00000 0.00000 0.00000 0.79394 D35 -0.51163 -0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 0.00000 0.00000 0.00000 0.00000 -0.90097 D37 2.89165 0.00000 0.00000 0.00000 0.00000 2.89166 D38 1.58609 -0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03361 -0.00000 0.00000 -0.00000 -0.00000 -0.03362 D40 -2.58405 0.00000 0.00000 -0.00000 -0.00000 -2.58405 D41 2.44632 0.00000 0.00000 -0.00000 -0.00000 2.44632 D42 -0.10411 0.00000 0.00000 -0.00000 -0.00000 -0.10411 D43 0.07994 -0.00000 0.00000 0.00000 0.00000 0.07995 D44 2.67474 0.00000 0.00000 0.00000 0.00000 2.67474 D45 -2.39599 -0.00000 0.00000 0.00001 0.00001 -2.39598 D46 0.19881 0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88748 0.00000 0.00000 -0.00000 -0.00000 -2.88748 D48 0.27081 0.00000 0.00000 -0.00000 -0.00000 0.27080 D49 -0.26608 -0.00000 0.00000 -0.00000 -0.00000 -0.26608 D50 2.89221 -0.00000 0.00000 -0.00000 -0.00000 2.89220 D51 2.29320 -0.00000 0.00000 -0.00001 -0.00001 2.29320 D52 -0.83170 -0.00000 0.00000 -0.00001 -0.00001 -0.83171 D53 0.04287 -0.00000 0.00000 0.00001 0.00001 0.04287 D54 3.07868 -0.00000 0.00000 0.00001 0.00001 3.07869 D55 -2.52965 0.00000 0.00000 0.00001 0.00001 -2.52965 D56 0.50617 -0.00000 0.00000 0.00000 0.00000 0.50617 D57 1.20081 0.00000 0.00000 0.00001 0.00001 1.20082 D58 -2.04656 -0.00000 0.00000 0.00001 0.00001 -2.04655 D59 -0.22920 -0.00000 0.00000 0.00000 0.00000 -0.22920 D60 -2.56898 -0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69895 D73 2.78065 -0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06325 -0.00000 0.00000 -0.00003 -0.00003 -0.06328 D76 3.06194 -0.00000 0.00000 -0.00003 -0.00003 3.06192 D77 1.27095 -0.00000 0.00000 -0.00003 -0.00003 1.27092 D78 -1.88704 -0.00000 0.00000 -0.00003 -0.00003 -1.88707 D79 -2.67954 -0.00000 0.00000 -0.00003 -0.00003 -2.67957 D80 0.44565 -0.00000 0.00000 -0.00002 -0.00002 0.44563 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 0.00000 0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95345 -0.00000 0.00000 -0.00003 -0.00003 -2.95348 D86 0.18854 -0.00000 0.00000 -0.00003 -0.00003 0.18851 D87 0.19848 -0.00000 0.00000 -0.00003 -0.00003 0.19844 D88 -2.94271 -0.00000 0.00000 -0.00003 -0.00003 -2.94274 D89 -3.13236 0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02158 -0.00000 0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.398689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708041 5.250770 7.303182 2 9 0 -1.091595 8.017434 3.885124 3 9 0 3.926307 9.708387 4.030381 4 8 0 3.114443 5.636643 4.849347 5 1 0 3.289061 5.419102 3.912015 6 7 0 5.231371 7.470078 0.931308 7 7 0 4.367661 6.040625 2.442242 8 7 0 4.965573 7.083330 3.067007 9 7 0 2.060507 7.508361 8.471418 10 7 0 -0.517360 9.401911 15.385926 11 6 0 4.551032 6.321898 1.164621 12 6 0 5.469509 7.922554 2.151301 13 6 0 4.957400 7.164376 4.517669 14 6 0 3.556729 6.923841 5.050519 15 6 0 2.444202 8.031709 4.946869 16 6 0 1.085418 7.559528 4.605704 17 6 0 0.142479 8.435578 4.209634 18 6 0 0.383051 9.854996 4.363884 19 6 0 1.672011 10.260670 4.334251 20 6 0 2.684662 9.396683 4.460452 21 6 0 3.107266 7.546343 6.302341 22 6 0 2.326235 6.878741 7.363693 23 6 0 1.051665 5.472470 8.871399 24 6 0 1.337724 6.723963 9.342313 25 6 0 0.940411 7.282706 10.649329 26 6 0 0.404755 6.470880 11.657039 27 6 0 0.025971 7.010880 12.875446 28 6 0 0.185264 8.382411 13.105131 29 6 0 0.725891 9.203145 12.109356 30 6 0 1.099077 8.652048 10.893567 31 6 0 -0.203291 8.946352 14.366552 32 1 0 4.181112 5.675186 0.382443 33 1 0 5.988403 8.832233 2.413381 34 1 0 0.853050 6.506312 4.692626 35 1 0 -0.451601 10.488744 4.658445 36 1 0 3.749294 8.320852 6.709081 37 1 0 0.490817 4.681463 9.347153 38 1 0 0.289802 5.404133 11.500330 39 1 0 -0.386524 6.375180 13.650472 40 1 0 0.849870 10.264916 12.289510 41 1 0 1.518202 9.281365 10.117754 42 1 0 5.348587 8.135728 4.806497 43 1 0 5.602516 6.381476 4.924289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213014 0.000000 3 F 5.958380 5.297147 0.000000 4 O 2.854501 4.928351 4.231895 0.000000 5 H 3.745394 5.093349 4.337979 0.977960 0.000000 6 N 7.611831 7.000323 4.039490 4.816005 4.106542 7 N 5.596980 5.982738 4.021126 2.743703 1.926110 8 N 5.649334 6.183134 2.983134 2.948952 2.508861 9 N 2.566267 5.588291 5.295671 4.211118 5.163575 10 N 9.354952 11.598059 12.197889 11.763790 12.728010 11 C 6.849222 6.489624 4.480086 4.013797 3.155278 12 C 6.915848 6.786990 3.016888 4.248668 3.757890 13 C 4.688209 6.141511 2.787937 2.416706 2.489207 14 C 3.360254 4.915384 2.988472 1.375851 1.905801 15 C 3.718570 3.691797 2.418230 2.488990 2.934353 16 C 3.604776 2.338439 3.608220 2.806028 3.149393 17 C 4.707869 1.342792 3.996190 4.132293 4.369061 18 C 5.620851 2.404252 3.561935 5.048829 5.322240 19 C 5.823654 3.587665 2.340770 4.871094 5.121905 20 C 5.120889 4.061213 1.350482 3.804452 4.060448 21 C 2.868653 4.867782 3.241461 2.399624 3.204974 22 C 1.742446 5.007856 4.655975 2.913078 3.869324 23 C 1.714434 5.994443 7.045709 4.523153 5.440982 24 C 2.542732 6.111920 6.619983 4.952348 5.915955 25 C 3.989325 7.100939 7.655715 6.409035 7.374319 26 C 4.705666 8.064338 9.002705 7.374486 8.331318 27 C 6.080911 9.115262 10.036152 8.708930 9.670813 28 C 6.766730 9.315154 9.904782 9.180267 10.145351 29 C 6.299619 8.505713 8.704468 8.434029 9.385373 30 C 4.983010 7.370214 7.497493 7.048898 7.999377 31 C 8.197665 10.559939 11.156644 10.608428 11.573045 32 H 7.361579 6.749543 5.444180 4.592657 3.649550 33 H 7.420144 7.277107 2.763074 4.940179 4.602370 34 H 3.020330 2.591755 4.487401 2.427917 2.779484 35 H 6.252604 2.667394 4.491046 6.024616 6.344366 36 H 3.734311 5.612575 3.021923 3.326654 4.056543 37 H 2.446132 6.592912 8.083354 5.293963 6.157516 38 H 4.432941 8.168779 9.356864 7.229677 8.159553 39 H 6.777875 9.927545 11.056986 9.500632 10.452825 40 H 7.123313 8.913707 8.831047 9.050151 9.980681 41 H 4.919711 6.874172 6.560292 6.602129 7.520919 42 H 5.273518 6.506832 2.257984 3.352411 3.524457 43 H 4.701549 6.969027 3.831069 2.598249 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179799 6.620285 6.150424 0.000000 10 N 15.675327 14.237297 13.681891 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408458 12 C 1.322811 2.200085 1.340435 7.192825 14.600904 13 C 3.609779 2.432694 1.452947 4.913496 12.373301 14 C 4.480034 2.870677 2.438154 3.779272 11.382428 15 C 4.920211 3.733264 3.284907 3.583791 10.937194 16 C 5.540589 4.214351 4.201186 3.987124 11.053346 17 C 6.129963 5.168330 5.137744 4.764595 11.237379 18 C 6.401299 5.841168 5.510311 5.019202 11.068036 19 C 5.660077 5.353036 4.748573 4.984203 11.299129 20 C 4.759453 4.262485 3.534946 4.476961 11.385032 21 C 5.776300 4.330836 3.759663 2.408743 9.954525 22 C 7.082731 5.393565 5.046729 1.301571 8.877423 23 C 9.192683 7.256217 7.183628 2.307075 7.767973 24 C 9.298505 7.566931 7.257403 1.377009 6.865712 25 C 10.624847 8.980260 8.586809 2.459437 5.389943 26 C 11.804064 10.040031 9.744989 3.737119 4.831753 27 C 13.037235 11.342108 10.982276 4.876709 3.509237 28 C 13.209751 11.690748 11.193878 5.074622 2.595205 29 C 12.175863 10.803569 10.209436 4.229431 3.510141 30 C 10.849862 9.430167 8.869369 2.845904 4.832852 31 C 14.567798 13.096794 12.564542 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157618 33 H 2.150605 3.228112 2.128866 7.340356 14.523650 34 H 5.852013 4.199236 4.459645 4.091616 11.162848 35 H 7.436401 6.922615 6.593579 5.452718 10.782596 36 H 6.025200 4.877266 4.034290 2.572543 9.729371 37 H 10.053640 8.034614 8.076672 3.349953 7.730836 38 H 11.848690 9.954044 9.787924 4.091146 5.633081 39 H 13.947641 12.179434 11.880915 5.839063 3.491421 40 H 12.490694 11.277773 10.588487 4.862310 3.493120 41 H 10.072695 8.805413 8.150384 2.479528 5.649042 42 H 3.933690 3.307774 2.068831 4.963538 12.162930 43 H 4.155322 2.793134 2.085135 5.137882 12.490867 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614086 1.517783 0.000000 15 C 4.654845 4.120631 2.693072 1.573476 0.000000 16 C 5.038181 5.037474 3.893089 2.590239 1.478392 17 C 5.759782 5.733863 4.989419 3.827471 2.450420 18 C 6.331677 5.873833 5.309213 4.374398 2.812933 19 C 5.818010 4.965184 4.518235 3.898669 2.437180 20 C 4.878539 3.906483 3.186189 2.687680 1.468870 21 C 5.475389 4.790914 2.598836 1.468531 1.585098 22 C 6.609712 6.175658 3.886447 2.620482 2.680352 23 C 8.506557 8.407138 6.088700 4.793845 4.887821 24 C 8.795547 8.379674 6.047579 4.835642 4.717459 25 C 10.194087 9.650835 7.331265 6.190362 5.944782 26 C 11.282936 10.868217 8.495770 7.333909 7.184839 27 C 12.573555 12.061117 9.705410 8.585063 8.351782 28 C 12.879496 12.170501 9.899565 8.852738 8.472486 29 C 11.946569 11.104264 8.927259 7.939524 7.458289 30 C 10.582909 9.801023 7.599466 6.570233 6.128409 31 C 14.275235 13.507079 11.260935 10.247769 9.827320 32 H 1.080222 3.136796 4.463228 4.872364 5.422549 33 H 3.150749 1.079561 2.876238 4.063188 4.429533 34 H 5.114284 5.456718 4.160450 2.759039 2.218837 35 H 7.388893 6.923196 6.350474 5.378564 3.808659 36 H 5.948078 4.887856 2.756672 2.177050 2.211845 37 H 9.280636 9.331256 7.031297 5.734905 5.865352 38 H 11.217274 10.980717 8.581519 7.387989 7.381967 39 H 13.426793 12.996862 10.610770 9.476786 9.301064 40 H 12.369687 11.384683 9.321301 8.419790 7.838589 41 H 9.905306 8.995753 6.904395 5.948982 5.399738 42 H 4.146002 2.666482 1.086265 2.176917 2.909635 43 H 3.904391 3.175228 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736325 4.063107 3.647040 2.644789 22 C 3.099936 4.140123 4.651119 4.587261 3.859703 23 C 4.749010 5.598096 6.322283 6.625511 6.125567 24 C 4.816357 5.540995 5.958148 6.140092 5.726277 25 C 6.051698 6.590559 6.814260 7.020236 6.768567 26 C 7.167271 7.706663 8.040075 8.342162 8.096244 27 C 8.355362 8.782917 8.981269 9.285612 9.141817 28 C 8.586481 8.895758 8.866624 9.092117 9.055728 29 C 7.689962 7.958337 7.780410 7.903528 7.898099 30 C 6.382084 6.755508 6.678063 6.777945 6.667347 31 C 9.942746 10.175629 10.060954 10.290347 10.328305 32 H 5.565070 6.211096 6.909989 6.552788 5.720058 33 H 5.519540 6.128514 6.022497 4.935728 3.927315 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308400 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389705 4.380084 3.703757 2.710569 37 H 5.578363 6.372504 7.184011 7.592888 7.136252 38 H 7.267365 7.897189 8.411167 8.766363 8.440123 39 H 9.239974 9.677525 9.946963 10.301775 10.149785 40 H 8.149569 8.314521 7.949937 7.997629 8.087919 41 H 5.790917 6.124855 5.892761 5.867844 5.777455 42 H 4.306615 5.248782 5.273361 4.272657 2.967532 43 H 4.679047 5.877251 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588746 2.539756 1.475920 0.000000 26 C 6.093684 4.721361 3.029044 2.508473 1.400524 27 C 7.279204 5.973951 4.410345 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794738 29 C 6.491330 5.521346 4.950599 3.765263 2.421938 30 C 5.131741 4.136488 3.768438 2.486132 1.399974 31 C 8.829004 7.727454 6.621139 5.705849 4.230074 32 H 6.300759 7.323044 9.049691 9.458545 10.885551 33 H 5.007841 6.460124 8.795759 8.607190 9.783358 34 H 2.958772 3.073040 4.309340 4.679943 6.007722 35 H 4.901597 5.297816 6.720996 6.270078 6.935926 36 H 1.085128 2.129154 4.479520 3.911476 4.949053 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288581 4.840794 2.737952 2.738088 2.162528 39 H 8.220293 6.865582 5.071766 4.653484 3.404588 40 H 6.952170 6.157069 5.889969 4.632744 3.404698 41 H 4.482500 3.743043 4.034692 2.678468 2.147337 42 H 2.758341 4.153779 6.486902 6.217213 7.368741 43 H 3.079321 4.114850 6.092308 6.150178 7.437979 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916817 13.233458 13.607449 12.724211 11.350963 33 H 11.054335 12.178782 12.173425 11.038276 9.790379 34 H 6.978916 8.239975 8.644994 7.892842 6.566306 35 H 8.115226 8.935476 8.728616 7.652145 6.682425 36 H 6.252250 7.321422 7.322265 6.251590 4.964198 37 H 2.923182 4.253365 5.283254 5.303832 4.304291 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610640 9.731571 9.776916 8.708642 7.441595 43 H 8.506153 9.732158 10.013818 9.130634 7.814649 31 32 33 34 35 31 C 0.000000 32 H 15.015953 0.000000 33 H 13.462110 4.166288 0.000000 34 H 10.032671 5.508579 6.080848 0.000000 35 H 9.833005 7.931996 7.018403 4.190829 0.000000 36 H 8.640084 6.871125 4.871156 3.968233 5.152901 37 H 6.623098 9.745347 9.773921 5.012574 7.523074 38 H 4.583196 11.782324 11.260486 6.919311 8.556537 39 H 2.675308 14.049693 13.151008 9.044155 9.888488 40 H 2.676166 13.188671 11.224751 8.475834 7.744487 41 H 4.596527 10.717831 8.918620 6.129874 5.928064 42 H 11.084905 5.195143 2.573225 4.783075 6.261053 43 H 11.377272 4.811195 3.529841 4.756750 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590250 2.280094 0.000000 39 H 8.311049 4.707118 2.454274 0.000000 40 H 6.582343 6.321497 4.956177 4.302434 0.000000 41 H 4.185620 4.775819 4.295743 4.955199 2.475998 42 H 2.492355 7.493159 8.823849 10.686764 8.987068 43 H 3.221970 6.970024 8.510255 10.583710 9.587244 41 42 43 41 H 0.000000 42 H 6.647841 0.000000 43 H 7.215474 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252934 0.0642912 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3142380524 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2801070811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000014 -0.000018 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1871 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3249 241. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001672 -0.000000332 0.000000062 2 9 -0.000000125 -0.000002493 -0.000000200 3 9 -0.000001423 0.000001112 0.000000001 4 8 0.000001559 0.000000685 0.000000141 5 1 0.000001748 0.000000659 0.000000168 6 7 0.000000383 0.000001888 0.000000196 7 7 0.000001409 0.000001324 0.000000144 8 7 0.000000561 0.000001833 0.000000287 9 7 -0.000000094 -0.000000002 -0.000000072 10 7 -0.000001706 -0.000001513 -0.000000218 11 6 0.000001136 0.000001453 0.000000180 12 6 -0.000000024 0.000002151 0.000000078 13 6 0.000000400 0.000001929 0.000000126 14 6 0.000000434 0.000000614 0.000000110 15 6 -0.000000160 0.000000412 -0.000000045 16 6 0.000000077 -0.000000892 -0.000000044 17 6 -0.000000522 -0.000001630 -0.000000104 18 6 -0.000001413 -0.000001447 -0.000000146 19 6 -0.000001715 -0.000000505 -0.000000159 20 6 -0.000001274 0.000000234 -0.000000124 21 6 0.000000227 0.000000632 0.000000059 22 6 0.000000412 0.000000131 0.000000089 23 6 0.000001504 -0.000000683 0.000000013 24 6 0.000000486 -0.000000441 0.000000024 25 6 0.000000032 -0.000000660 -0.000000048 26 6 0.000000562 -0.000000996 -0.000000055 27 6 0.000000126 -0.000001190 -0.000000055 28 6 -0.000000866 -0.000001157 -0.000000143 29 6 -0.000001436 -0.000000796 -0.000000165 30 6 -0.000000961 -0.000000605 -0.000000100 31 6 -0.000001401 -0.000001318 -0.000000178 32 1 0.000001716 0.000001122 0.000000191 33 1 -0.000000672 0.000002561 0.000000148 34 1 0.000000884 -0.000001093 -0.000000006 35 1 -0.000002016 -0.000001970 -0.000000315 36 1 -0.000000504 0.000001112 0.000000064 37 1 0.000001973 -0.000001091 0.000000076 38 1 0.000001375 -0.000001145 0.000000024 39 1 0.000000562 -0.000001498 -0.000000053 40 1 -0.000002220 -0.000000670 -0.000000200 41 1 -0.000001396 -0.000000306 -0.000000132 42 1 -0.000000295 0.000002218 0.000000142 43 1 0.000000984 0.000002360 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002561 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000034 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= 1.05D-11 DEPred=-1.40D-11 R=-7.48D-01 Trust test=-7.48D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.43391118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87610 0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 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2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A63 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09669 A68 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00712 -0.00000 0.00000 -0.00000 -0.00000 0.00712 D2 3.13316 -0.00000 0.00000 -0.00001 -0.00001 3.13315 D3 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12272 0.00000 0.00000 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D41 2.44632 0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10411 0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07995 0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 -0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 0.00000 0.00000 -2.88748 D48 0.27080 -0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26608 0.00000 0.00000 0.00000 0.00000 -0.26608 D50 2.89220 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 0.00000 0.00000 0.00001 0.00001 2.29320 D52 -0.83171 0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04287 0.00000 0.00000 -0.00001 -0.00001 0.04287 D54 3.07869 0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52965 0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 0.00000 0.00000 -0.00000 -0.00000 0.50617 D57 1.20082 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04655 0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22920 0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69895 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06328 0.00000 0.00000 0.00003 0.00003 -0.06325 D76 3.06192 0.00000 0.00000 0.00003 0.00003 3.06194 D77 1.27092 0.00000 0.00000 0.00003 0.00003 1.27095 D78 -1.88707 0.00000 0.00000 0.00003 0.00003 -1.88704 D79 -2.67957 0.00000 0.00000 0.00003 0.00003 -2.67954 D80 0.44563 0.00000 0.00000 0.00002 0.00002 0.44565 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95348 0.00000 0.00000 0.00003 0.00003 -2.95346 D86 0.18851 0.00000 0.00000 0.00003 0.00003 0.18854 D87 0.19844 0.00000 0.00000 0.00003 0.00003 0.19847 D88 -2.94274 0.00000 0.00000 0.00003 0.00003 -2.94272 D89 -3.13236 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.328611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708072 5.250754 7.303193 2 9 0 -1.091588 8.017475 3.885159 3 9 0 3.926332 9.708384 4.030398 4 8 0 3.114434 5.636641 4.849338 5 1 0 3.289052 5.419100 3.912006 6 7 0 5.231340 7.470078 0.931296 7 7 0 4.367653 6.040613 2.442233 8 7 0 4.965565 7.083318 3.066996 9 7 0 2.060512 7.508356 8.471416 10 7 0 -0.517402 9.401920 15.385903 11 6 0 4.551009 6.321892 1.164611 12 6 0 5.469487 7.922550 2.151289 13 6 0 4.957402 7.164359 4.517658 14 6 0 3.556733 6.923833 5.050516 15 6 0 2.444216 8.031714 4.946882 16 6 0 1.085424 7.559547 4.605726 17 6 0 0.142492 8.435607 4.209663 18 6 0 0.383079 9.855022 4.363913 19 6 0 1.672042 10.260685 4.334275 20 6 0 2.684685 9.396688 4.460470 21 6 0 3.107285 7.546331 6.302345 22 6 0 2.326251 6.878732 7.363697 23 6 0 1.051690 5.472458 8.871406 24 6 0 1.337733 6.723956 9.342313 25 6 0 0.940409 7.282703 10.649324 26 6 0 0.404790 6.470872 11.657049 27 6 0 0.025996 7.010875 12.875451 28 6 0 0.185240 8.382415 13.105116 29 6 0 0.725831 9.203155 12.109326 30 6 0 1.099028 8.652054 10.893542 31 6 0 -0.203325 8.946358 14.366533 32 1 0 4.181086 5.675182 0.382433 33 1 0 5.988377 8.832231 2.413367 34 1 0 0.853048 6.506333 4.692649 35 1 0 -0.451567 10.488777 4.658475 36 1 0 3.749325 8.320830 6.709086 37 1 0 0.490845 4.681450 9.347163 38 1 0 0.289878 5.404118 11.500355 39 1 0 -0.386469 6.375170 13.650489 40 1 0 0.849772 10.264932 12.289465 41 1 0 1.518125 9.281376 10.117717 42 1 0 5.348599 8.135706 4.806488 43 1 0 5.602515 6.381451 4.924270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213041 0.000000 3 F 5.958383 5.297149 0.000000 4 O 2.854499 4.928349 4.231895 0.000000 5 H 3.745395 5.093356 4.337983 0.977960 0.000000 6 N 7.611825 7.000312 4.039492 4.815998 4.106534 7 N 5.596979 5.982753 4.021141 2.743703 1.926108 8 N 5.649329 6.183133 2.983139 2.948950 2.508856 9 N 2.566267 5.588263 5.295663 4.211119 5.163577 10 N 9.354952 11.597995 12.197876 11.763791 12.728011 11 C 6.849220 6.489629 4.480099 4.013793 3.155273 12 C 6.915840 6.786974 3.016883 4.248662 3.757882 13 C 4.688201 6.141509 2.787936 2.416706 2.489203 14 C 3.360251 4.915383 2.988472 1.375851 1.905802 15 C 3.718581 3.691797 2.418229 2.488992 2.934360 16 C 3.604794 2.338439 3.608221 2.806028 3.149402 17 C 4.707893 1.342792 3.996191 4.132292 4.369068 18 C 5.620876 2.404251 3.561935 5.048829 5.322246 19 C 5.823674 3.587666 2.340769 4.871095 5.121911 20 C 5.120900 4.061213 1.350483 3.804452 4.060453 21 C 2.868653 4.867782 3.241458 2.399625 3.204976 22 C 1.742446 5.007852 4.655971 2.913078 3.869326 23 C 1.714434 5.994448 7.045707 4.523152 5.440983 24 C 2.542733 6.111900 6.619977 4.952348 5.915956 25 C 3.989325 7.100903 7.655706 6.409036 7.374320 26 C 4.705666 8.064329 9.002696 7.374486 8.331319 27 C 6.080911 9.115240 10.036142 8.708930 9.670814 28 C 6.766730 9.315099 9.904770 9.180268 10.145351 29 C 6.299618 8.505631 8.704455 8.434031 9.385373 30 C 4.983010 7.370137 7.497480 7.048899 7.999377 31 C 8.197665 10.559878 11.156631 10.608429 11.573046 32 H 7.361579 6.749557 5.444196 4.592654 3.649546 33 H 7.420133 7.277081 2.763053 4.940172 4.602362 34 H 3.020345 2.591756 4.487403 2.427917 2.779496 35 H 6.252636 2.667392 4.491046 6.024618 6.344373 36 H 3.734306 5.612577 3.021920 3.326653 4.056543 37 H 2.446132 6.592924 8.083355 5.293962 6.157518 38 H 4.432941 8.168800 9.356856 7.229676 8.159554 39 H 6.777875 9.927539 11.056976 9.500633 10.452827 40 H 7.123312 8.913602 8.831033 9.050153 9.980681 41 H 4.919710 6.874069 6.560278 6.602130 7.520918 42 H 5.273511 6.506829 2.257980 3.352411 3.524454 43 H 4.701535 6.969027 3.831067 2.598250 2.702389 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179794 6.620289 6.150426 0.000000 10 N 15.675322 14.237302 13.681897 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408456 12 C 1.322811 2.200085 1.340435 7.192821 14.600904 13 C 3.609778 2.432694 1.452947 4.913503 12.373314 14 C 4.480030 2.870682 2.438154 3.779272 11.382430 15 C 4.920206 3.733278 3.284909 3.583779 10.937175 16 C 5.540583 4.214367 4.201187 3.987101 11.053308 17 C 6.129952 5.168346 5.137744 4.764570 11.237329 18 C 6.401286 5.841182 5.510310 5.019183 11.067991 19 C 5.660067 5.353051 4.748573 4.984190 11.299099 20 C 4.759448 4.262500 3.534948 4.476949 11.385011 21 C 5.776296 4.330841 3.759663 2.408744 9.954527 22 C 7.082727 5.393568 5.046729 1.301571 8.877423 23 C 9.192677 7.256217 7.183625 2.307075 7.767972 24 C 9.298499 7.566934 7.257404 1.377009 6.865711 25 C 10.624842 8.980263 8.586811 2.459437 5.389942 26 C 11.804057 10.040032 9.744986 3.737117 4.831753 27 C 13.037228 11.342110 10.982276 4.876707 3.509237 28 C 13.209745 11.690752 11.193882 5.074623 2.595205 29 C 12.175858 10.803575 10.209445 4.229433 3.510142 30 C 10.849857 9.430173 8.869377 2.845907 4.832852 31 C 14.567793 13.096799 12.564548 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560900 16.157614 33 H 2.150605 3.228113 2.128866 7.340349 14.523650 34 H 5.852010 4.199252 4.459648 4.091589 11.162806 35 H 7.436386 6.922628 6.593578 5.452702 10.782546 36 H 6.025198 4.877269 4.034290 2.572549 9.729382 37 H 10.053634 8.034614 8.076669 3.349953 7.730833 38 H 11.848681 9.954042 9.787916 4.091141 5.633081 39 H 13.947634 12.179435 11.880912 5.839061 3.491421 40 H 12.490691 11.277781 10.588501 4.862314 3.493120 41 H 10.072691 8.805420 8.150397 2.479534 5.649043 42 H 3.933691 3.307774 2.068832 4.963545 12.162948 43 H 4.155324 2.793128 2.085135 5.137893 12.490892 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056006 3.614082 1.517783 0.000000 15 C 4.654852 4.120622 2.693073 1.573478 0.000000 16 C 5.038188 5.037464 3.893089 2.590238 1.478392 17 C 5.759788 5.733848 4.989418 3.827471 2.450419 18 C 6.331681 5.873815 5.309212 4.374399 2.812933 19 C 5.818016 4.965168 4.518236 3.898672 2.437181 20 C 4.878547 3.906472 3.186190 2.687682 1.468869 21 C 5.475390 4.790909 2.598834 1.468530 1.585098 22 C 6.609712 6.175653 3.886448 2.620482 2.680350 23 C 8.506555 8.407132 6.088698 4.793843 4.887822 24 C 8.795545 8.379669 6.047582 4.835642 4.717451 25 C 10.194085 9.650831 7.331272 6.190362 5.944770 26 C 11.282933 10.868210 8.495769 7.333906 7.184833 27 C 12.573553 12.061112 9.705412 8.585062 8.351773 28 C 12.879494 12.170500 9.899577 8.852739 8.472469 29 C 11.946566 11.104266 8.927278 7.939528 7.458265 30 C 10.582907 9.801024 7.599485 6.570236 6.128386 31 C 14.275232 13.507078 11.260948 10.247771 9.827302 32 H 1.080222 3.136797 4.463228 4.872366 5.422560 33 H 3.150749 1.079561 2.876238 4.063180 4.429515 34 H 5.114293 5.456711 4.160450 2.759037 2.218837 35 H 7.388896 6.923178 6.350475 5.378568 3.808661 36 H 5.948080 4.887852 2.756670 2.177050 2.211845 37 H 9.280633 9.331249 7.031293 5.734903 5.865356 38 H 11.217271 10.980705 8.581508 7.387983 7.381967 39 H 13.426790 12.996854 10.610767 9.476783 9.301059 40 H 12.369685 11.384689 9.321328 8.419795 7.838561 41 H 9.905304 8.995757 6.904422 5.948988 5.399707 42 H 4.146002 2.666483 1.086265 2.176918 2.909633 43 H 3.904388 3.175233 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639434 3.736326 4.063111 3.647045 2.644790 22 C 3.099929 4.140120 4.651120 4.587264 3.859702 23 C 4.749011 5.598101 6.322293 6.625520 6.125570 24 C 4.816340 5.540979 5.958137 6.140086 5.726270 25 C 6.051673 6.590530 6.814237 7.020221 6.768555 26 C 7.167261 7.706655 8.040072 8.342160 8.096238 27 C 8.355345 8.782899 8.981256 9.285603 9.141808 28 C 8.586447 8.895714 8.866585 9.092091 9.055710 29 C 7.689913 7.958271 7.780348 7.903487 7.898073 30 C 6.382036 6.755445 6.678006 6.777906 6.667323 31 C 9.942709 10.175581 10.060911 10.290318 10.328285 32 H 5.565084 6.211109 6.910001 6.552801 5.720071 33 H 5.519521 6.128488 6.022467 4.935698 3.927292 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389708 4.380090 3.703764 2.710572 37 H 5.578368 6.372515 7.184026 7.592900 7.136257 38 H 7.267371 7.897204 8.411185 8.766375 8.440124 39 H 9.239965 9.677521 9.946963 10.301774 10.149779 40 H 8.149508 8.314438 7.949855 7.997574 8.087887 41 H 5.790852 6.124769 5.892679 5.867788 5.777422 42 H 4.306614 5.248780 5.273359 4.272656 2.967531 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508473 1.400524 27 C 7.279202 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491334 5.521348 4.950596 3.765263 2.421938 30 C 5.131745 4.136490 3.768435 2.486132 1.399973 31 C 8.829006 7.727454 6.621138 5.705849 4.230073 32 H 6.300762 7.323045 9.049690 9.458543 10.885548 33 H 5.007832 6.460115 8.795750 8.607183 9.783353 34 H 2.958768 3.073029 4.309335 4.679921 6.007691 35 H 4.901605 5.297822 6.721014 6.270072 6.935905 36 H 1.085128 2.129156 4.479519 3.911479 4.949059 37 H 4.931959 3.482944 1.080086 2.211125 2.943510 38 H 6.288575 4.840789 2.737956 2.738087 2.162528 39 H 8.220290 6.865580 5.071768 4.653483 3.404588 40 H 6.952177 6.157072 5.889967 4.632744 3.404698 41 H 4.482508 3.743046 4.034688 2.678467 2.147337 42 H 2.758340 4.153780 6.486901 6.217218 7.368750 43 H 3.079319 4.114851 6.092303 6.150185 7.437992 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916815 13.233456 13.607445 12.724205 11.350958 33 H 11.054325 12.178774 12.173423 11.038279 9.790381 34 H 6.978901 8.239954 8.644955 7.892790 6.566254 35 H 8.115229 8.935467 8.728575 7.652076 6.682361 36 H 6.252247 7.321422 7.322274 6.251608 4.964217 37 H 2.923185 4.253366 5.283251 5.303827 4.304286 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610639 9.731573 9.776930 8.708667 7.441619 43 H 8.506153 9.732164 10.013838 9.130667 7.814681 31 32 33 34 35 31 C 0.000000 32 H 15.015948 0.000000 33 H 13.462109 4.166288 0.000000 34 H 10.032631 5.508594 6.080834 0.000000 35 H 9.832958 7.932006 7.018371 4.190830 0.000000 36 H 8.640094 6.871129 4.871148 3.968229 5.152911 37 H 6.623095 9.745346 9.773912 5.012573 7.523097 38 H 4.583197 11.782324 11.260471 6.919314 8.556566 39 H 2.675308 14.049693 13.150997 9.044142 9.888494 40 H 2.676166 13.188664 11.224758 8.475771 7.744391 41 H 4.596527 10.717824 8.918626 6.129809 5.927970 42 H 11.084921 5.195144 2.573225 4.783074 6.261052 43 H 11.377296 4.811191 3.529850 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590239 2.280104 0.000000 39 H 8.311045 4.707121 2.454275 0.000000 40 H 6.582368 6.321491 4.956177 4.302434 0.000000 41 H 4.185650 4.775812 4.295743 4.955199 2.475998 42 H 2.492354 7.493156 8.823836 10.686761 8.987101 43 H 3.221967 6.970018 8.510240 10.583708 9.587288 41 42 43 41 H 0.000000 42 H 6.647875 0.000000 43 H 7.215518 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252942 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3147908552 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2806598709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000013 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1755. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1755. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2359 1840. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001652 -0.000000304 0.000000130 2 9 -0.000000187 -0.000002505 -0.000000169 3 9 -0.000001319 0.000001151 -0.000000050 4 8 0.000001477 0.000000529 0.000000138 5 1 0.000001695 0.000000648 0.000000165 6 7 0.000000400 0.000001944 0.000000114 7 7 0.000001285 0.000001399 0.000000221 8 7 0.000000554 0.000001845 0.000000057 9 7 0.000000040 0.000000004 0.000000047 10 7 -0.000001751 -0.000001503 -0.000000237 11 6 0.000001245 0.000001400 0.000000208 12 6 0.000000018 0.000002122 0.000000219 13 6 0.000000440 0.000001879 0.000000190 14 6 0.000000620 0.000001107 0.000000093 15 6 -0.000000244 -0.000000140 0.000000025 16 6 0.000000185 -0.000000889 -0.000000050 17 6 -0.000000430 -0.000001575 -0.000000187 18 6 -0.000001586 -0.000001360 -0.000000257 19 6 -0.000001892 -0.000000470 -0.000000163 20 6 -0.000001126 0.000000256 0.000000000 21 6 -0.000000041 0.000000668 0.000000047 22 6 0.000000544 0.000000167 0.000000015 23 6 0.000001383 -0.000000715 0.000000076 24 6 0.000000502 -0.000000502 -0.000000010 25 6 0.000000038 -0.000000718 -0.000000044 26 6 0.000000577 -0.000001053 -0.000000026 27 6 0.000000110 -0.000001273 -0.000000094 28 6 -0.000000894 -0.000001083 -0.000000145 29 6 -0.000001413 -0.000000756 -0.000000128 30 6 -0.000000967 -0.000000557 -0.000000116 31 6 -0.000001312 -0.000001338 -0.000000180 32 1 0.000001698 0.000001130 0.000000198 33 1 -0.000000675 0.000002507 0.000000115 34 1 0.000000900 -0.000001025 -0.000000018 35 1 -0.000001937 -0.000002028 -0.000000238 36 1 -0.000000521 0.000001147 0.000000031 37 1 0.000001972 -0.000001079 0.000000049 38 1 0.000001309 -0.000001099 0.000000008 39 1 0.000000510 -0.000001501 -0.000000079 40 1 -0.000002174 -0.000000685 -0.000000198 41 1 -0.000001362 -0.000000301 -0.000000107 42 1 -0.000000285 0.000002166 0.000000123 43 1 0.000000965 0.000002390 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002507 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000034 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= 3.64D-12 DEPred=-1.33D-11 R=-2.74D-01 Trust test=-2.74D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.61746210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685446D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87610 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 -0.00000 0.00000 0.00000 0.00000 2.02659 A27 2.16561 0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 -0.00000 0.00000 0.00000 0.00000 2.13130 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12272 -0.00000 0.00000 0.00000 0.00000 3.12272 D5 -0.84998 -0.00000 0.00000 -0.00001 -0.00001 -0.84999 D6 1.68291 0.00000 0.00000 -0.00001 -0.00001 1.68290 D7 2.90550 -0.00000 0.00000 -0.00001 -0.00001 2.90549 D8 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D11 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D13 3.11875 0.00000 0.00000 0.00000 0.00000 3.11875 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D19 0.01826 -0.00000 0.00000 -0.00000 -0.00000 0.01825 D20 -0.84111 0.00000 0.00000 0.00001 0.00001 -0.84110 D21 -2.99361 -0.00000 0.00000 0.00001 0.00001 -2.99360 D22 1.21645 0.00000 0.00000 0.00001 0.00001 1.21646 D23 2.27304 0.00000 0.00000 0.00002 0.00002 2.27306 D24 0.12054 0.00000 0.00000 0.00002 0.00002 0.12056 D25 -1.95258 0.00000 0.00000 0.00002 0.00002 -1.95256 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13094 -0.00000 0.00000 -0.00001 -0.00001 -3.13095 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D30 1.17440 -0.00000 0.00000 0.00000 0.00000 1.17441 D31 -1.31616 0.00000 0.00000 0.00000 0.00000 -1.31615 D32 -2.62173 -0.00000 0.00000 0.00000 0.00000 -2.62172 D33 -2.99869 0.00000 0.00000 0.00000 0.00000 -2.99869 D34 0.79393 0.00000 0.00000 0.00000 0.00000 0.79394 D35 -0.51163 -0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 0.00000 0.00000 0.00000 0.00000 -0.90097 D37 2.89165 0.00000 0.00000 0.00000 0.00000 2.89166 D38 1.58608 -0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03361 -0.00000 0.00000 -0.00000 -0.00000 -0.03362 D40 -2.58405 0.00000 0.00000 -0.00000 -0.00000 -2.58405 D41 2.44632 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0.00000 0.00000 -0.22920 D60 -2.56898 -0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69895 D73 2.78065 -0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 -0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06325 -0.00000 0.00000 -0.00003 -0.00003 -0.06328 D76 3.06194 -0.00000 0.00000 -0.00003 -0.00003 3.06192 D77 1.27095 -0.00000 0.00000 -0.00003 -0.00003 1.27092 D78 -1.88704 -0.00000 0.00000 -0.00003 -0.00003 -1.88707 D79 -2.67954 -0.00000 0.00000 -0.00003 -0.00003 -2.67957 D80 0.44565 -0.00000 0.00000 -0.00002 -0.00002 0.44563 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 0.00000 0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95346 -0.00000 0.00000 -0.00003 -0.00003 -2.95349 D86 0.18854 -0.00000 0.00000 -0.00003 -0.00003 0.18851 D87 0.19847 -0.00000 0.00000 -0.00003 -0.00003 0.19844 D88 -2.94272 -0.00000 0.00000 -0.00003 -0.00003 -2.94275 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02158 -0.00000 0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.422624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708040 5.250770 7.303182 2 9 0 -1.091595 8.017432 3.885123 3 9 0 3.926306 9.708388 4.030381 4 8 0 3.114444 5.636643 4.849347 5 1 0 3.289062 5.419102 3.912015 6 7 0 5.231372 7.470078 0.931308 7 7 0 4.367662 6.040625 2.442243 8 7 0 4.965573 7.083330 3.067007 9 7 0 2.060507 7.508361 8.471418 10 7 0 -0.517358 9.401911 15.385927 11 6 0 4.551033 6.321897 1.164621 12 6 0 5.469509 7.922555 2.151301 13 6 0 4.957399 7.164377 4.517669 14 6 0 3.556729 6.923842 5.050519 15 6 0 2.444202 8.031708 4.946869 16 6 0 1.085417 7.559527 4.605704 17 6 0 0.142478 8.435577 4.209634 18 6 0 0.383050 9.854995 4.363884 19 6 0 1.672010 10.260669 4.334251 20 6 0 2.684661 9.396683 4.460452 21 6 0 3.107266 7.546343 6.302341 22 6 0 2.326234 6.878741 7.363693 23 6 0 1.051665 5.472471 8.871399 24 6 0 1.337723 6.723963 9.342313 25 6 0 0.940411 7.282706 10.649329 26 6 0 0.404752 6.470881 11.657038 27 6 0 0.025969 7.010881 12.875446 28 6 0 0.185265 8.382411 13.105131 29 6 0 0.725894 9.203145 12.109357 30 6 0 1.099080 8.652048 10.893568 31 6 0 -0.203290 8.946352 14.366553 32 1 0 4.181113 5.675185 0.382443 33 1 0 5.988402 8.832234 2.413381 34 1 0 0.853051 6.506311 4.692626 35 1 0 -0.451602 10.488742 4.658444 36 1 0 3.749294 8.320852 6.709081 37 1 0 0.490816 4.681464 9.347153 38 1 0 0.289798 5.404134 11.500328 39 1 0 -0.386528 6.375180 13.650471 40 1 0 0.849875 10.264915 12.289512 41 1 0 1.518206 9.281364 10.117756 42 1 0 5.348586 8.135729 4.806497 43 1 0 5.602516 6.381477 4.924289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213013 0.000000 3 F 5.958380 5.297147 0.000000 4 O 2.854501 4.928351 4.231895 0.000000 5 H 3.745394 5.093349 4.337979 0.977960 0.000000 6 N 7.611831 7.000324 4.039490 4.816004 4.106542 7 N 5.596980 5.982738 4.021127 2.743703 1.926110 8 N 5.649334 6.183134 2.983134 2.948952 2.508861 9 N 2.566267 5.588291 5.295671 4.211118 5.163575 10 N 9.354952 11.598061 12.197889 11.763790 12.728011 11 C 6.849222 6.489624 4.480087 4.013797 3.155278 12 C 6.915848 6.786990 3.016888 4.248668 3.757890 13 C 4.688210 6.141511 2.787937 2.416706 2.489207 14 C 3.360254 4.915384 2.988472 1.375851 1.905801 15 C 3.718570 3.691797 2.418230 2.488990 2.934353 16 C 3.604775 2.338439 3.608220 2.806028 3.149393 17 C 4.707868 1.342792 3.996190 4.132293 4.369061 18 C 5.620851 2.404252 3.561935 5.048829 5.322240 19 C 5.823654 3.587665 2.340770 4.871094 5.121905 20 C 5.120888 4.061213 1.350482 3.804452 4.060448 21 C 2.868653 4.867782 3.241461 2.399624 3.204974 22 C 1.742446 5.007856 4.655975 2.913078 3.869324 23 C 1.714434 5.994442 7.045709 4.523153 5.440982 24 C 2.542732 6.111921 6.619983 4.952348 5.915955 25 C 3.989325 7.100940 7.655715 6.409035 7.374319 26 C 4.705666 8.064337 9.002705 7.374486 8.331318 27 C 6.080911 9.115261 10.036152 8.708930 9.670813 28 C 6.766730 9.315156 9.904782 9.180267 10.145351 29 C 6.299619 8.505716 8.704468 8.434029 9.385373 30 C 4.983010 7.370216 7.497493 7.048898 7.999377 31 C 8.197665 10.559940 11.156644 10.608428 11.573045 32 H 7.361579 6.749544 5.444180 4.592657 3.649550 33 H 7.420144 7.277107 2.763073 4.940179 4.602370 34 H 3.020330 2.591755 4.487401 2.427917 2.779484 35 H 6.252604 2.667394 4.491046 6.024616 6.344366 36 H 3.734311 5.612575 3.021924 3.326654 4.056543 37 H 2.446132 6.592911 8.083354 5.293963 6.157517 38 H 4.432941 8.168777 9.356864 7.229677 8.159553 39 H 6.777875 9.927543 11.056986 9.500633 10.452826 40 H 7.123313 8.913711 8.831047 9.050151 9.980681 41 H 4.919711 6.874176 6.560292 6.602129 7.520919 42 H 5.273518 6.506831 2.257984 3.352411 3.524457 43 H 4.701550 6.969027 3.831069 2.598249 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179799 6.620285 6.150424 0.000000 10 N 15.675327 14.237297 13.681890 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408459 12 C 1.322811 2.200085 1.340435 7.192825 14.600904 13 C 3.609779 2.432694 1.452947 4.913496 12.373300 14 C 4.480034 2.870677 2.438154 3.779272 11.382428 15 C 4.920211 3.733265 3.284907 3.583791 10.937194 16 C 5.540589 4.214351 4.201186 3.987125 11.053347 17 C 6.129963 5.168331 5.137744 4.764595 11.237380 18 C 6.401299 5.841169 5.510311 5.019202 11.068037 19 C 5.660077 5.353037 4.748573 4.984203 11.299130 20 C 4.759453 4.262486 3.534946 4.476961 11.385032 21 C 5.776300 4.330836 3.759663 2.408743 9.954525 22 C 7.082731 5.393565 5.046729 1.301571 8.877423 23 C 9.192683 7.256217 7.183628 2.307075 7.767973 24 C 9.298505 7.566931 7.257403 1.377009 6.865712 25 C 10.624847 8.980260 8.586809 2.459437 5.389943 26 C 11.804065 10.040031 9.744989 3.737120 4.831753 27 C 13.037235 11.342108 10.982276 4.876709 3.509237 28 C 13.209751 11.690748 11.193877 5.074622 2.595205 29 C 12.175863 10.803569 10.209436 4.229430 3.510141 30 C 10.849862 9.430167 8.869368 2.845904 4.832852 31 C 14.567798 13.096794 12.564542 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157619 33 H 2.150605 3.228112 2.128866 7.340355 14.523650 34 H 5.852013 4.199236 4.459645 4.091616 11.162849 35 H 7.436401 6.922615 6.593579 5.452718 10.782598 36 H 6.025200 4.877266 4.034290 2.572543 9.729371 37 H 10.053640 8.034615 8.076672 3.349953 7.730837 38 H 11.848690 9.954045 9.787925 4.091146 5.633081 39 H 13.947641 12.179434 11.880916 5.839063 3.491421 40 H 12.490694 11.277773 10.588486 4.862310 3.493120 41 H 10.072695 8.805412 8.150383 2.479528 5.649042 42 H 3.933690 3.307774 2.068831 4.963538 12.162930 43 H 4.155322 2.793134 2.085135 5.137881 12.490867 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614086 1.517783 0.000000 15 C 4.654846 4.120631 2.693072 1.573476 0.000000 16 C 5.038181 5.037474 3.893089 2.590239 1.478392 17 C 5.759783 5.733863 4.989419 3.827471 2.450420 18 C 6.331677 5.873833 5.309213 4.374398 2.812933 19 C 5.818010 4.965184 4.518235 3.898669 2.437180 20 C 4.878539 3.906483 3.186189 2.687680 1.468870 21 C 5.475389 4.790914 2.598835 1.468531 1.585098 22 C 6.609712 6.175658 3.886447 2.620482 2.680352 23 C 8.506557 8.407138 6.088700 4.793845 4.887821 24 C 8.795548 8.379674 6.047579 4.835642 4.717459 25 C 10.194087 9.650835 7.331265 6.190362 5.944783 26 C 11.282936 10.868218 8.495771 7.333909 7.184839 27 C 12.573556 12.061117 9.705410 8.585064 8.351782 28 C 12.879496 12.170501 9.899565 8.852738 8.472487 29 C 11.946569 11.104264 8.927258 7.939524 7.458289 30 C 10.582910 9.801022 7.599466 6.570232 6.128409 31 C 14.275235 13.507079 11.260935 10.247769 9.827320 32 H 1.080222 3.136796 4.463228 4.872364 5.422550 33 H 3.150749 1.079561 2.876238 4.063187 4.429532 34 H 5.114284 5.456718 4.160450 2.759039 2.218837 35 H 7.388894 6.923196 6.350474 5.378564 3.808659 36 H 5.948078 4.887856 2.756672 2.177050 2.211845 37 H 9.280636 9.331256 7.031297 5.734905 5.865352 38 H 11.217274 10.980717 8.581520 7.387989 7.381966 39 H 13.426793 12.996862 10.610771 9.476786 9.301064 40 H 12.369687 11.384682 9.321300 8.419789 7.838590 41 H 9.905306 8.995752 6.904394 5.948981 5.399739 42 H 4.146002 2.666482 1.086265 2.176917 2.909634 43 H 3.904391 3.175228 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736325 4.063107 3.647040 2.644789 22 C 3.099936 4.140123 4.651119 4.587261 3.859703 23 C 4.749010 5.598095 6.322282 6.625510 6.125567 24 C 4.816357 5.540996 5.958148 6.140092 5.726277 25 C 6.051699 6.590560 6.814260 7.020236 6.768568 26 C 7.167271 7.706663 8.040075 8.342161 8.096243 27 C 8.355362 8.782917 8.981268 9.285612 9.141817 28 C 8.586482 8.895759 8.866624 9.092118 9.055728 29 C 7.689964 7.958339 7.780412 7.903529 7.898100 30 C 6.382086 6.755510 6.678065 6.777946 6.667348 31 C 9.942747 10.175630 10.060955 10.290348 10.328305 32 H 5.565071 6.211097 6.909990 6.552789 5.720059 33 H 5.519540 6.128514 6.022497 4.935727 3.927315 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308400 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389705 4.380084 3.703757 2.710569 37 H 5.578363 6.372504 7.184010 7.592887 7.136252 38 H 7.267363 7.897188 8.411165 8.766362 8.440123 39 H 9.239973 9.677524 9.946962 10.301774 10.149784 40 H 8.149571 8.314525 7.949940 7.997631 8.087920 41 H 5.790919 6.124858 5.892765 5.867847 5.777456 42 H 4.306615 5.248782 5.273360 4.272657 2.967532 43 H 4.679047 5.877251 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588746 2.539757 1.475920 0.000000 26 C 6.093684 4.721361 3.029044 2.508473 1.400524 27 C 7.279204 5.973951 4.410345 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794738 29 C 6.491330 5.521346 4.950599 3.765263 2.421938 30 C 5.131740 4.136488 3.768438 2.486132 1.399974 31 C 8.829004 7.727454 6.621139 5.705849 4.230074 32 H 6.300759 7.323044 9.049691 9.458545 10.885551 33 H 5.007841 6.460124 8.795759 8.607190 9.783358 34 H 2.958772 3.073040 4.309340 4.679943 6.007722 35 H 4.901597 5.297816 6.720996 6.270078 6.935926 36 H 1.085128 2.129154 4.479520 3.911475 4.949053 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288581 4.840794 2.737952 2.738088 2.162528 39 H 8.220294 6.865582 5.071766 4.653484 3.404588 40 H 6.952170 6.157069 5.889970 4.632744 3.404698 41 H 4.482499 3.743042 4.034692 2.678468 2.147337 42 H 2.758340 4.153779 6.486902 6.217213 7.368741 43 H 3.079320 4.114850 6.092308 6.150178 7.437978 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916817 13.233458 13.607449 12.724211 11.350964 33 H 11.054336 12.178782 12.173425 11.038275 9.790378 34 H 6.978915 8.239975 8.644995 7.892843 6.566307 35 H 8.115225 8.935475 8.728617 7.652148 6.682427 36 H 6.252250 7.321422 7.322264 6.251589 4.964197 37 H 2.923182 4.253365 5.283254 5.303832 4.304291 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610640 9.731571 9.776915 8.708641 7.441594 43 H 8.506154 9.732159 10.013817 9.130633 7.814648 31 32 33 34 35 31 C 0.000000 32 H 15.015953 0.000000 33 H 13.462109 4.166288 0.000000 34 H 10.032672 5.508580 6.080848 0.000000 35 H 9.833006 7.931996 7.018403 4.190829 0.000000 36 H 8.640083 6.871125 4.871156 3.968233 5.152901 37 H 6.623098 9.745347 9.773921 5.012574 7.523073 38 H 4.583196 11.782325 11.260487 6.919310 8.556535 39 H 2.675308 14.049694 13.151009 9.044154 9.888487 40 H 2.676166 13.188672 11.224749 8.475836 7.744491 41 H 4.596527 10.717832 8.918619 6.129877 5.928068 42 H 11.084904 5.195143 2.573225 4.783075 6.261052 43 H 11.377272 4.811195 3.529841 4.756750 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590251 2.280093 0.000000 39 H 8.311050 4.707117 2.454274 0.000000 40 H 6.582342 6.321498 4.956177 4.302434 0.000000 41 H 4.185618 4.775819 4.295743 4.955199 2.475998 42 H 2.492355 7.493159 8.823850 10.686764 8.987066 43 H 3.221970 6.970025 8.510256 10.583711 9.587241 41 42 43 41 H 0.000000 42 H 6.647839 0.000000 43 H 7.215472 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252934 0.0642912 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3142187359 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2800877656 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000014 -0.000018 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1803. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3455 2681. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2114. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2120 374. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001676 -0.000000329 0.000000062 2 9 -0.000000125 -0.000002492 -0.000000200 3 9 -0.000001431 0.000001108 0.000000000 4 8 0.000001556 0.000000676 0.000000142 5 1 0.000001745 0.000000661 0.000000168 6 7 0.000000379 0.000001886 0.000000201 7 7 0.000001407 0.000001325 0.000000144 8 7 0.000000562 0.000001829 0.000000287 9 7 -0.000000097 0.000000001 -0.000000071 10 7 -0.000001707 -0.000001512 -0.000000216 11 6 0.000001140 0.000001452 0.000000174 12 6 -0.000000023 0.000002156 0.000000077 13 6 0.000000403 0.000001927 0.000000127 14 6 0.000000447 0.000000629 0.000000113 15 6 -0.000000164 0.000000405 -0.000000044 16 6 0.000000078 -0.000000893 -0.000000047 17 6 -0.000000526 -0.000001629 -0.000000103 18 6 -0.000001415 -0.000001449 -0.000000151 19 6 -0.000001713 -0.000000502 -0.000000161 20 6 -0.000001262 0.000000239 -0.000000116 21 6 0.000000222 0.000000631 0.000000056 22 6 0.000000413 0.000000129 0.000000085 23 6 0.000001498 -0.000000683 0.000000015 24 6 0.000000490 -0.000000444 0.000000023 25 6 0.000000032 -0.000000662 -0.000000048 26 6 0.000000560 -0.000000997 -0.000000052 27 6 0.000000127 -0.000001193 -0.000000056 28 6 -0.000000867 -0.000001154 -0.000000140 29 6 -0.000001437 -0.000000796 -0.000000168 30 6 -0.000000961 -0.000000599 -0.000000098 31 6 -0.000001399 -0.000001320 -0.000000184 32 1 0.000001715 0.000001122 0.000000191 33 1 -0.000000670 0.000002560 0.000000147 34 1 0.000000884 -0.000001093 -0.000000006 35 1 -0.000002017 -0.000001970 -0.000000313 36 1 -0.000000505 0.000001112 0.000000063 37 1 0.000001974 -0.000001091 0.000000076 38 1 0.000001377 -0.000001144 0.000000024 39 1 0.000000563 -0.000001498 -0.000000053 40 1 -0.000002220 -0.000000670 -0.000000201 41 1 -0.000001397 -0.000000306 -0.000000131 42 1 -0.000000294 0.000002217 0.000000142 43 1 0.000000981 0.000002361 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002560 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000034 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=-1.42D-11 R= 6.39D-02 Trust test= 6.39D-02 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.55749825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87610 0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 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2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A63 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09669 A68 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00712 -0.00000 0.00000 -0.00000 -0.00000 0.00712 D2 3.13316 -0.00000 0.00000 -0.00001 -0.00001 3.13315 D3 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12272 0.00000 0.00000 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D41 2.44632 0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10411 0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07995 0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 -0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 0.00000 0.00000 -2.88748 D48 0.27080 -0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26608 0.00000 0.00000 0.00000 0.00000 -0.26608 D50 2.89220 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 0.00000 0.00000 0.00001 0.00001 2.29320 D52 -0.83171 0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04287 0.00000 0.00000 -0.00001 -0.00001 0.04287 D54 3.07869 0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52965 0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 0.00000 0.00000 -0.00000 -0.00000 0.50617 D57 1.20082 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04655 -0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22920 0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69895 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06328 0.00000 0.00000 0.00003 0.00003 -0.06325 D76 3.06192 0.00000 0.00000 0.00003 0.00003 3.06194 D77 1.27092 0.00000 0.00000 0.00003 0.00003 1.27095 D78 -1.88707 0.00000 0.00000 0.00003 0.00003 -1.88704 D79 -2.67957 0.00000 0.00000 0.00003 0.00003 -2.67954 D80 0.44563 0.00000 0.00000 0.00002 0.00002 0.44565 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95349 0.00000 0.00000 0.00003 0.00003 -2.95346 D86 0.18851 0.00000 0.00000 0.00003 0.00003 0.18854 D87 0.19844 0.00000 0.00000 0.00003 0.00003 0.19847 D88 -2.94275 0.00000 0.00000 0.00003 0.00003 -2.94272 D89 -3.13236 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.400682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708073 5.250754 7.303193 2 9 0 -1.091588 8.017474 3.885159 3 9 0 3.926332 9.708384 4.030398 4 8 0 3.114434 5.636641 4.849338 5 1 0 3.289053 5.419100 3.912006 6 7 0 5.231340 7.470078 0.931296 7 7 0 4.367654 6.040613 2.442233 8 7 0 4.965565 7.083319 3.066996 9 7 0 2.060511 7.508357 8.471416 10 7 0 -0.517402 9.401920 15.385903 11 6 0 4.551010 6.321892 1.164611 12 6 0 5.469487 7.922550 2.151289 13 6 0 4.957402 7.164359 4.517658 14 6 0 3.556733 6.923833 5.050516 15 6 0 2.444216 8.031714 4.946882 16 6 0 1.085424 7.559547 4.605727 17 6 0 0.142491 8.435607 4.209663 18 6 0 0.383078 9.855021 4.363914 19 6 0 1.672042 10.260685 4.334275 20 6 0 2.684685 9.396688 4.460470 21 6 0 3.107285 7.546331 6.302345 22 6 0 2.326251 6.878732 7.363697 23 6 0 1.051690 5.472458 8.871406 24 6 0 1.337733 6.723956 9.342313 25 6 0 0.940409 7.282703 10.649323 26 6 0 0.404789 6.470872 11.657048 27 6 0 0.025995 7.010875 12.875451 28 6 0 0.185240 8.382415 13.105116 29 6 0 0.725832 9.203154 12.109326 30 6 0 1.099029 8.652054 10.893542 31 6 0 -0.203325 8.946358 14.366533 32 1 0 4.181086 5.675181 0.382433 33 1 0 5.988376 8.832231 2.413367 34 1 0 0.853048 6.506332 4.692649 35 1 0 -0.451567 10.488777 4.658475 36 1 0 3.749325 8.320830 6.709086 37 1 0 0.490846 4.681449 9.347163 38 1 0 0.289876 5.404118 11.500354 39 1 0 -0.386471 6.375170 13.650489 40 1 0 0.849774 10.264932 12.289465 41 1 0 1.518127 9.281375 10.117718 42 1 0 5.348599 8.135706 4.806488 43 1 0 5.602515 6.381452 4.924270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213041 0.000000 3 F 5.958383 5.297149 0.000000 4 O 2.854499 4.928349 4.231895 0.000000 5 H 3.745396 5.093357 4.337983 0.977960 0.000000 6 N 7.611825 7.000312 4.039492 4.815998 4.106534 7 N 5.596979 5.982753 4.021142 2.743703 1.926107 8 N 5.649328 6.183134 2.983139 2.948950 2.508856 9 N 2.566267 5.588263 5.295663 4.211119 5.163577 10 N 9.354952 11.597995 12.197876 11.763791 12.728011 11 C 6.849220 6.489630 4.480099 4.013793 3.155273 12 C 6.915840 6.786974 3.016883 4.248661 3.757882 13 C 4.688201 6.141509 2.787936 2.416706 2.489203 14 C 3.360251 4.915383 2.988473 1.375851 1.905802 15 C 3.718581 3.691797 2.418229 2.488992 2.934360 16 C 3.604794 2.338439 3.608221 2.806028 3.149403 17 C 4.707893 1.342792 3.996191 4.132292 4.369068 18 C 5.620876 2.404251 3.561935 5.048829 5.322246 19 C 5.823674 3.587666 2.340769 4.871095 5.121911 20 C 5.120900 4.061213 1.350483 3.804452 4.060453 21 C 2.868652 4.867782 3.241458 2.399625 3.204976 22 C 1.742446 5.007852 4.655972 2.913078 3.869326 23 C 1.714434 5.994448 7.045707 4.523152 5.440983 24 C 2.542733 6.111900 6.619977 4.952348 5.915956 25 C 3.989325 7.100902 7.655706 6.409036 7.374320 26 C 4.705666 8.064328 9.002696 7.374486 8.331319 27 C 6.080911 9.115239 10.036142 8.708930 9.670814 28 C 6.766730 9.315099 9.904770 9.180268 10.145351 29 C 6.299618 8.505632 8.704455 8.434031 9.385373 30 C 4.983010 7.370137 7.497481 7.048899 7.999378 31 C 8.197665 10.559878 11.156632 10.608429 11.573046 32 H 7.361579 6.749557 5.444196 4.592654 3.649546 33 H 7.420133 7.277080 2.763053 4.940172 4.602361 34 H 3.020345 2.591756 4.487403 2.427917 2.779496 35 H 6.252636 2.667392 4.491046 6.024618 6.344374 36 H 3.734306 5.612577 3.021921 3.326653 4.056543 37 H 2.446132 6.592924 8.083355 5.293962 6.157518 38 H 4.432941 8.168798 9.356856 7.229676 8.159554 39 H 6.777875 9.927538 11.056976 9.500633 10.452827 40 H 7.123312 8.913603 8.831033 9.050153 9.980681 41 H 4.919710 6.874070 6.560278 6.602130 7.520918 42 H 5.273511 6.506829 2.257980 3.352411 3.524454 43 H 4.701535 6.969027 3.831067 2.598251 2.702389 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179794 6.620289 6.150426 0.000000 10 N 15.675322 14.237302 13.681897 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408456 12 C 1.322811 2.200085 1.340435 7.192821 14.600904 13 C 3.609778 2.432694 1.452947 4.913503 12.373314 14 C 4.480030 2.870682 2.438154 3.779272 11.382430 15 C 4.920206 3.733278 3.284909 3.583778 10.937175 16 C 5.540583 4.214368 4.201188 3.987100 11.053307 17 C 6.129952 5.168346 5.137744 4.764570 11.237329 18 C 6.401286 5.841182 5.510310 5.019182 11.067991 19 C 5.660067 5.353051 4.748573 4.984190 11.299099 20 C 4.759448 4.262500 3.534949 4.476949 11.385011 21 C 5.776296 4.330841 3.759663 2.408744 9.954527 22 C 7.082727 5.393568 5.046729 1.301571 8.877423 23 C 9.192677 7.256217 7.183625 2.307075 7.767972 24 C 9.298499 7.566934 7.257404 1.377009 6.865711 25 C 10.624842 8.980263 8.586811 2.459437 5.389942 26 C 11.804057 10.040032 9.744987 3.737117 4.831753 27 C 13.037228 11.342110 10.982276 4.876707 3.509237 28 C 13.209745 11.690752 11.193882 5.074623 2.595205 29 C 12.175858 10.803575 10.209445 4.229433 3.510142 30 C 10.849857 9.430173 8.869377 2.845907 4.832852 31 C 14.567793 13.096799 12.564548 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560900 16.157614 33 H 2.150605 3.228113 2.128866 7.340349 14.523649 34 H 5.852010 4.199253 4.459648 4.091588 11.162806 35 H 7.436387 6.922629 6.593579 5.452702 10.782546 36 H 6.025198 4.877270 4.034290 2.572550 9.729382 37 H 10.053634 8.034614 8.076669 3.349953 7.730834 38 H 11.848681 9.954042 9.787917 4.091141 5.633081 39 H 13.947634 12.179435 11.880912 5.839061 3.491421 40 H 12.490690 11.277781 10.588500 4.862314 3.493120 41 H 10.072691 8.805420 8.150396 2.479534 5.649043 42 H 3.933691 3.307774 2.068832 4.963545 12.162948 43 H 4.155324 2.793128 2.085135 5.137893 12.490892 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056006 3.614082 1.517783 0.000000 15 C 4.654852 4.120622 2.693073 1.573478 0.000000 16 C 5.038189 5.037464 3.893089 2.590238 1.478392 17 C 5.759789 5.733848 4.989418 3.827471 2.450419 18 C 6.331682 5.873815 5.309212 4.374399 2.812933 19 C 5.818017 4.965168 4.518236 3.898672 2.437181 20 C 4.878548 3.906472 3.186190 2.687682 1.468869 21 C 5.475391 4.790908 2.598834 1.468530 1.585098 22 C 6.609712 6.175653 3.886448 2.620481 2.680350 23 C 8.506555 8.407131 6.088697 4.793843 4.887822 24 C 8.795545 8.379669 6.047582 4.835642 4.717451 25 C 10.194085 9.650831 7.331272 6.190362 5.944770 26 C 11.282933 10.868210 8.495769 7.333907 7.184832 27 C 12.573553 12.061112 9.705413 8.585062 8.351773 28 C 12.879494 12.170500 9.899577 8.852739 8.472469 29 C 11.946567 11.104266 8.927278 7.939528 7.458265 30 C 10.582907 9.801024 7.599485 6.570236 6.128385 31 C 14.275233 13.507078 11.260948 10.247771 9.827302 32 H 1.080222 3.136797 4.463228 4.872366 5.422561 33 H 3.150749 1.079561 2.876238 4.063180 4.429515 34 H 5.114293 5.456711 4.160450 2.759037 2.218837 35 H 7.388897 6.923178 6.350475 5.378568 3.808661 36 H 5.948080 4.887852 2.756670 2.177050 2.211845 37 H 9.280633 9.331249 7.031293 5.734903 5.865356 38 H 11.217271 10.980706 8.581509 7.387983 7.381967 39 H 13.426790 12.996855 10.610768 9.476783 9.301059 40 H 12.369685 11.384688 9.321328 8.419795 7.838561 41 H 9.905304 8.995757 6.904422 5.948987 5.399707 42 H 4.146002 2.666483 1.086265 2.176918 2.909633 43 H 3.904388 3.175233 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639434 3.736326 4.063111 3.647045 2.644790 22 C 3.099929 4.140120 4.651120 4.587264 3.859703 23 C 4.749010 5.598101 6.322293 6.625520 6.125570 24 C 4.816339 5.540979 5.958137 6.140086 5.726270 25 C 6.051672 6.590530 6.814236 7.020221 6.768555 26 C 7.167260 7.706655 8.040072 8.342159 8.096238 27 C 8.355344 8.782898 8.981255 9.285603 9.141807 28 C 8.586446 8.895714 8.866585 9.092091 9.055710 29 C 7.689913 7.958272 7.780349 7.903487 7.898073 30 C 6.382036 6.755446 6.678006 6.777907 6.667323 31 C 9.942709 10.175581 10.060911 10.290318 10.328285 32 H 5.565084 6.211110 6.910001 6.552801 5.720071 33 H 5.519521 6.128488 6.022466 4.935698 3.927292 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389708 4.380091 3.703764 2.710572 37 H 5.578368 6.372515 7.184026 7.592901 7.136258 38 H 7.267370 7.897203 8.411184 8.766374 8.440124 39 H 9.239965 9.677519 9.946962 10.301774 10.149779 40 H 8.149508 8.314438 7.949856 7.997574 8.087887 41 H 5.790853 6.124770 5.892679 5.867789 5.777422 42 H 4.306613 5.248780 5.273358 4.272656 2.967531 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508473 1.400524 27 C 7.279202 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491334 5.521348 4.950597 3.765263 2.421938 30 C 5.131745 4.136490 3.768436 2.486132 1.399973 31 C 8.829006 7.727454 6.621138 5.705849 4.230073 32 H 6.300762 7.323045 9.049690 9.458543 10.885548 33 H 5.007831 6.460115 8.795750 8.607183 9.783353 34 H 2.958767 3.073028 4.309334 4.679920 6.007691 35 H 4.901605 5.297822 6.721014 6.270072 6.935904 36 H 1.085128 2.129156 4.479519 3.911479 4.949059 37 H 4.931959 3.482944 1.080086 2.211125 2.943510 38 H 6.288575 4.840790 2.737955 2.738087 2.162528 39 H 8.220290 6.865580 5.071768 4.653483 3.404588 40 H 6.952177 6.157072 5.889967 4.632744 3.404698 41 H 4.482508 3.743046 4.034688 2.678467 2.147337 42 H 2.758340 4.153780 6.486900 6.217218 7.368750 43 H 3.079319 4.114851 6.092303 6.150185 7.437992 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916815 13.233456 13.607445 12.724205 11.350958 33 H 11.054325 12.178774 12.173423 11.038278 9.790380 34 H 6.978900 8.239953 8.644955 7.892790 6.566254 35 H 8.115228 8.935466 8.728575 7.652076 6.682361 36 H 6.252247 7.321423 7.322274 6.251608 4.964217 37 H 2.923185 4.253366 5.283252 5.303827 4.304286 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610639 9.731574 9.776930 8.708666 7.441618 43 H 8.506154 9.732165 10.013838 9.130667 7.814680 31 32 33 34 35 31 C 0.000000 32 H 15.015948 0.000000 33 H 13.462109 4.166288 0.000000 34 H 10.032630 5.508595 6.080833 0.000000 35 H 9.832958 7.932006 7.018371 4.190830 0.000000 36 H 8.640094 6.871129 4.871148 3.968229 5.152911 37 H 6.623096 9.745345 9.773912 5.012573 7.523097 38 H 4.583197 11.782324 11.260471 6.919313 8.556565 39 H 2.675308 14.049693 13.150998 9.044142 9.888493 40 H 2.676166 13.188665 11.224758 8.475771 7.744392 41 H 4.596527 10.717825 8.918626 6.129809 5.927971 42 H 11.084921 5.195144 2.573225 4.783074 6.261052 43 H 11.377295 4.811191 3.529850 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590239 2.280104 0.000000 39 H 8.311045 4.707121 2.454275 0.000000 40 H 6.582368 6.321491 4.956177 4.302434 0.000000 41 H 4.185650 4.775812 4.295743 4.955199 2.475998 42 H 2.492354 7.493156 8.823837 10.686761 8.987101 43 H 3.221967 6.970018 8.510241 10.583709 9.587287 41 42 43 41 H 0.000000 42 H 6.647875 0.000000 43 H 7.215517 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252942 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3147860395 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2806550557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000013 0.000018 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3429 2694. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1804 1312. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001650 -0.000000302 0.000000129 2 9 -0.000000188 -0.000002506 -0.000000169 3 9 -0.000001317 0.000001152 -0.000000045 4 8 0.000001473 0.000000521 0.000000140 5 1 0.000001693 0.000000650 0.000000164 6 7 0.000000401 0.000001942 0.000000112 7 7 0.000001282 0.000001399 0.000000224 8 7 0.000000557 0.000001841 0.000000053 9 7 0.000000044 0.000000003 0.000000052 10 7 -0.000001752 -0.000001503 -0.000000238 11 6 0.000001247 0.000001405 0.000000208 12 6 0.000000014 0.000002122 0.000000219 13 6 0.000000439 0.000001874 0.000000190 14 6 0.000000637 0.000001132 0.000000091 15 6 -0.000000253 -0.000000159 0.000000023 16 6 0.000000187 -0.000000888 -0.000000051 17 6 -0.000000425 -0.000001570 -0.000000187 18 6 -0.000001587 -0.000001363 -0.000000253 19 6 -0.000001891 -0.000000470 -0.000000159 20 6 -0.000001127 0.000000257 -0.000000009 21 6 -0.000000055 0.000000666 0.000000051 22 6 0.000000549 0.000000164 0.000000014 23 6 0.000001381 -0.000000717 0.000000078 24 6 0.000000501 -0.000000500 -0.000000012 25 6 0.000000037 -0.000000718 -0.000000044 26 6 0.000000577 -0.000001054 -0.000000025 27 6 0.000000109 -0.000001276 -0.000000095 28 6 -0.000000895 -0.000001082 -0.000000145 29 6 -0.000001412 -0.000000756 -0.000000129 30 6 -0.000000967 -0.000000555 -0.000000117 31 6 -0.000001311 -0.000001338 -0.000000177 32 1 0.000001699 0.000001130 0.000000199 33 1 -0.000000674 0.000002506 0.000000113 34 1 0.000000900 -0.000001023 -0.000000017 35 1 -0.000001936 -0.000002028 -0.000000239 36 1 -0.000000522 0.000001150 0.000000029 37 1 0.000001972 -0.000001079 0.000000049 38 1 0.000001309 -0.000001099 0.000000008 39 1 0.000000510 -0.000001501 -0.000000079 40 1 -0.000002174 -0.000000684 -0.000000198 41 1 -0.000001362 -0.000000301 -0.000000107 42 1 -0.000000285 0.000002166 0.000000122 43 1 0.000000965 0.000002391 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002506 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000035 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= -1.82D-11 DEPred=-1.40D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.72784061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 0.00000 0.00000 2.02659 A27 2.16561 -0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 -0.00000 0.00000 0.00000 0.00000 2.13130 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12272 -0.00000 0.00000 0.00000 0.00000 3.12272 D5 -0.84998 -0.00000 0.00000 -0.00001 -0.00001 -0.84999 D6 1.68291 0.00000 0.00000 -0.00001 -0.00001 1.68290 D7 2.90550 -0.00000 0.00000 -0.00001 -0.00001 2.90549 D8 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D11 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D13 3.11875 0.00000 0.00000 0.00000 0.00000 3.11875 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D19 0.01826 -0.00000 0.00000 -0.00000 -0.00000 0.01825 D20 -0.84111 0.00000 0.00000 0.00001 0.00001 -0.84110 D21 -2.99361 -0.00000 0.00000 0.00001 0.00001 -2.99360 D22 1.21645 0.00000 0.00000 0.00001 0.00001 1.21646 D23 2.27304 0.00000 0.00000 0.00002 0.00002 2.27306 D24 0.12054 0.00000 0.00000 0.00002 0.00002 0.12056 D25 -1.95258 0.00000 0.00000 0.00002 0.00002 -1.95256 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13094 -0.00000 0.00000 -0.00001 -0.00001 -3.13095 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D30 1.17440 -0.00000 0.00000 0.00000 0.00000 1.17441 D31 -1.31616 0.00000 0.00000 0.00000 0.00000 -1.31616 D32 -2.62173 -0.00000 0.00000 0.00000 0.00000 -2.62172 D33 -2.99869 0.00000 0.00000 0.00000 0.00000 -2.99869 D34 0.79393 0.00000 0.00000 0.00000 0.00000 0.79394 D35 -0.51163 -0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 0.00000 0.00000 0.00000 0.00000 -0.90097 D37 2.89165 0.00000 0.00000 0.00000 0.00000 2.89166 D38 1.58608 -0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03361 -0.00000 0.00000 -0.00000 -0.00000 -0.03362 D40 -2.58405 0.00000 0.00000 -0.00000 -0.00000 -2.58405 D41 2.44632 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0.00000 0.00000 -0.22920 D60 -2.56898 -0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69895 D73 2.78065 -0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 -0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06325 -0.00000 0.00000 -0.00003 -0.00003 -0.06328 D76 3.06194 -0.00000 0.00000 -0.00003 -0.00003 3.06192 D77 1.27095 -0.00000 0.00000 -0.00003 -0.00003 1.27092 D78 -1.88704 -0.00000 0.00000 -0.00003 -0.00003 -1.88707 D79 -2.67954 -0.00000 0.00000 -0.00003 -0.00003 -2.67957 D80 0.44565 -0.00000 0.00000 -0.00003 -0.00003 0.44563 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 0.00000 0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95346 -0.00000 0.00000 -0.00003 -0.00003 -2.95349 D86 0.18854 -0.00000 0.00000 -0.00003 -0.00003 0.18851 D87 0.19847 -0.00000 0.00000 -0.00003 -0.00003 0.19844 D88 -2.94272 -0.00000 0.00000 -0.00003 -0.00003 -2.94275 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02158 -0.00000 0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.479936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708040 5.250770 7.303182 2 9 0 -1.091595 8.017431 3.885123 3 9 0 3.926305 9.708388 4.030381 4 8 0 3.114444 5.636643 4.849347 5 1 0 3.289063 5.419102 3.912015 6 7 0 5.231372 7.470078 0.931308 7 7 0 4.367663 6.040625 2.442243 8 7 0 4.965573 7.083331 3.067007 9 7 0 2.060507 7.508361 8.471418 10 7 0 -0.517357 9.401911 15.385927 11 6 0 4.551034 6.321897 1.164622 12 6 0 5.469509 7.922555 2.151301 13 6 0 4.957399 7.164378 4.517669 14 6 0 3.556729 6.923842 5.050519 15 6 0 2.444201 8.031708 4.946869 16 6 0 1.085417 7.559526 4.605704 17 6 0 0.142478 8.435576 4.209634 18 6 0 0.383049 9.854994 4.363883 19 6 0 1.672009 10.260669 4.334250 20 6 0 2.684661 9.396683 4.460452 21 6 0 3.107265 7.546343 6.302341 22 6 0 2.326234 6.878742 7.363693 23 6 0 1.051665 5.472471 8.871399 24 6 0 1.337723 6.723963 9.342313 25 6 0 0.940411 7.282706 10.649329 26 6 0 0.404751 6.470881 11.657037 27 6 0 0.025968 7.010881 12.875445 28 6 0 0.185265 8.382411 13.105131 29 6 0 0.725897 9.203144 12.109358 30 6 0 1.099082 8.652047 10.893568 31 6 0 -0.203289 8.946352 14.366553 32 1 0 4.181115 5.675185 0.382443 33 1 0 5.988401 8.832235 2.413380 34 1 0 0.853051 6.506310 4.692626 35 1 0 -0.451603 10.488741 4.658444 36 1 0 3.749293 8.320852 6.709081 37 1 0 0.490816 4.681464 9.347152 38 1 0 0.289794 5.404135 11.500327 39 1 0 -0.386531 6.375181 13.650469 40 1 0 0.849879 10.264914 12.289513 41 1 0 1.518210 9.281364 10.117757 42 1 0 5.348586 8.135729 4.806497 43 1 0 5.602516 6.381478 4.924289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213012 0.000000 3 F 5.958380 5.297147 0.000000 4 O 2.854501 4.928351 4.231895 0.000000 5 H 3.745395 5.093349 4.337979 0.977960 0.000000 6 N 7.611831 7.000324 4.039490 4.816004 4.106542 7 N 5.596980 5.982739 4.021127 2.743703 1.926110 8 N 5.649334 6.183134 2.983134 2.948952 2.508861 9 N 2.566267 5.588291 5.295672 4.211118 5.163575 10 N 9.354953 11.598061 12.197889 11.763790 12.728011 11 C 6.849222 6.489624 4.480087 4.013797 3.155278 12 C 6.915848 6.786990 3.016889 4.248668 3.757890 13 C 4.688210 6.141511 2.787937 2.416706 2.489207 14 C 3.360254 4.915384 2.988472 1.375851 1.905801 15 C 3.718570 3.691797 2.418230 2.488990 2.934353 16 C 3.604775 2.338439 3.608220 2.806028 3.149393 17 C 4.707868 1.342792 3.996190 4.132293 4.369061 18 C 5.620850 2.404252 3.561935 5.048829 5.322240 19 C 5.823653 3.587665 2.340770 4.871094 5.121906 20 C 5.120888 4.061213 1.350482 3.804452 4.060448 21 C 2.868653 4.867782 3.241461 2.399624 3.204975 22 C 1.742446 5.007856 4.655975 2.913078 3.869324 23 C 1.714434 5.994442 7.045709 4.523153 5.440982 24 C 2.542733 6.111921 6.619983 4.952348 5.915955 25 C 3.989325 7.100940 7.655715 6.409035 7.374319 26 C 4.705666 8.064336 9.002705 7.374486 8.331318 27 C 6.080911 9.115261 10.036152 8.708930 9.670813 28 C 6.766730 9.315156 9.904782 9.180267 10.145351 29 C 6.299619 8.505718 8.704468 8.434029 9.385373 30 C 4.983010 7.370218 7.497493 7.048898 7.999377 31 C 8.197665 10.559941 11.156644 10.608428 11.573045 32 H 7.361579 6.749545 5.444181 4.592657 3.649550 33 H 7.420144 7.277107 2.763073 4.940179 4.602370 34 H 3.020329 2.591755 4.487401 2.427917 2.779484 35 H 6.252603 2.667394 4.491046 6.024616 6.344366 36 H 3.734311 5.612575 3.021924 3.326654 4.056543 37 H 2.446132 6.592911 8.083354 5.293963 6.157517 38 H 4.432941 8.168775 9.356864 7.229678 8.159553 39 H 6.777875 9.927542 11.056986 9.500633 10.452826 40 H 7.123313 8.913713 8.831047 9.050151 9.980681 41 H 4.919711 6.874179 6.560292 6.602128 7.520919 42 H 5.273519 6.506831 2.257984 3.352411 3.524457 43 H 4.701550 6.969027 3.831069 2.598249 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179799 6.620285 6.150424 0.000000 10 N 15.675327 14.237297 13.681890 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408459 12 C 1.322811 2.200085 1.340435 7.192825 14.600903 13 C 3.609779 2.432694 1.452947 4.913496 12.373300 14 C 4.480034 2.870677 2.438154 3.779272 11.382428 15 C 4.920211 3.733265 3.284907 3.583791 10.937194 16 C 5.540589 4.214352 4.201186 3.987125 11.053347 17 C 6.129963 5.168331 5.137744 4.764595 11.237380 18 C 6.401299 5.841169 5.510311 5.019202 11.068038 19 C 5.660077 5.353037 4.748573 4.984203 11.299130 20 C 4.759453 4.262486 3.534947 4.476961 11.385032 21 C 5.776300 4.330836 3.759663 2.408743 9.954525 22 C 7.082731 5.393565 5.046729 1.301571 8.877423 23 C 9.192683 7.256217 7.183628 2.307075 7.767973 24 C 9.298505 7.566932 7.257403 1.377009 6.865712 25 C 10.624848 8.980260 8.586809 2.459437 5.389943 26 C 11.804065 10.040031 9.744989 3.737120 4.831753 27 C 13.037235 11.342108 10.982277 4.876709 3.509237 28 C 13.209751 11.690748 11.193877 5.074622 2.595205 29 C 12.175862 10.803569 10.209435 4.229430 3.510141 30 C 10.849862 9.430167 8.869368 2.845904 4.832852 31 C 14.567798 13.096794 12.564542 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157619 33 H 2.150605 3.228112 2.128866 7.340355 14.523649 34 H 5.852013 4.199236 4.459645 4.091617 11.162850 35 H 7.436402 6.922616 6.593580 5.452718 10.782598 36 H 6.025200 4.877266 4.034290 2.572543 9.729371 37 H 10.053640 8.034615 8.076673 3.349953 7.730837 38 H 11.848691 9.954045 9.787926 4.091147 5.633081 39 H 13.947641 12.179434 11.880916 5.839063 3.491422 40 H 12.490693 11.277773 10.588486 4.862310 3.493120 41 H 10.072695 8.805412 8.150382 2.479527 5.649042 42 H 3.933690 3.307774 2.068831 4.963537 12.162929 43 H 4.155322 2.793134 2.085135 5.137881 12.490866 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614086 1.517783 0.000000 15 C 4.654846 4.120631 2.693072 1.573476 0.000000 16 C 5.038181 5.037474 3.893089 2.590239 1.478392 17 C 5.759783 5.733863 4.989419 3.827471 2.450420 18 C 6.331678 5.873833 5.309213 4.374398 2.812933 19 C 5.818011 4.965184 4.518235 3.898669 2.437180 20 C 4.878540 3.906483 3.186189 2.687680 1.468870 21 C 5.475390 4.790914 2.598835 1.468531 1.585098 22 C 6.609712 6.175658 3.886447 2.620482 2.680352 23 C 8.506558 8.407138 6.088700 4.793845 4.887821 24 C 8.795548 8.379674 6.047579 4.835642 4.717459 25 C 10.194087 9.650835 7.331265 6.190362 5.944783 26 C 11.282936 10.868218 8.495771 7.333910 7.184839 27 C 12.573556 12.061117 9.705411 8.585064 8.351782 28 C 12.879496 12.170501 9.899565 8.852738 8.472487 29 C 11.946569 11.104263 8.927257 7.939524 7.458290 30 C 10.582910 9.801022 7.599465 6.570232 6.128410 31 C 14.275235 13.507079 11.260935 10.247769 9.827320 32 H 1.080222 3.136796 4.463228 4.872364 5.422550 33 H 3.150749 1.079561 2.876238 4.063187 4.429532 34 H 5.114284 5.456718 4.160450 2.759039 2.218837 35 H 7.388894 6.923196 6.350474 5.378564 3.808659 36 H 5.948078 4.887856 2.756672 2.177050 2.211845 37 H 9.280636 9.331256 7.031297 5.734905 5.865352 38 H 11.217275 10.980718 8.581521 7.387990 7.381966 39 H 13.426793 12.996863 10.610771 9.476786 9.301064 40 H 12.369687 11.384682 9.321299 8.419789 7.838591 41 H 9.905306 8.995752 6.904393 5.948981 5.399739 42 H 4.146002 2.666482 1.086265 2.176917 2.909634 43 H 3.904391 3.175228 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736325 4.063107 3.647040 2.644789 22 C 3.099936 4.140123 4.651119 4.587261 3.859703 23 C 4.749010 5.598095 6.322282 6.625510 6.125567 24 C 4.816357 5.540996 5.958147 6.140092 5.726277 25 C 6.051699 6.590560 6.814260 7.020236 6.768568 26 C 7.167270 7.706662 8.040074 8.342161 8.096243 27 C 8.355361 8.782916 8.981267 9.285611 9.141817 28 C 8.586482 8.895759 8.866625 9.092118 9.055728 29 C 7.689965 7.958340 7.780413 7.903530 7.898100 30 C 6.382087 6.755512 6.678066 6.777947 6.667348 31 C 9.942747 10.175631 10.060955 10.290348 10.328306 32 H 5.565071 6.211098 6.909991 6.552790 5.720059 33 H 5.519540 6.128514 6.022497 4.935727 3.927315 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308400 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389705 4.380084 3.703757 2.710569 37 H 5.578363 6.372503 7.184010 7.592887 7.136252 38 H 7.267362 7.897186 8.411163 8.766361 8.440123 39 H 9.239972 9.677523 9.946961 10.301773 10.149784 40 H 8.149573 8.314527 7.949942 7.997633 8.087921 41 H 5.790921 6.124861 5.892767 5.867848 5.777457 42 H 4.306615 5.248782 5.273360 4.272657 2.967532 43 H 4.679047 5.877251 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864265 3.588746 2.539757 1.475920 0.000000 26 C 6.093684 4.721361 3.029043 2.508473 1.400524 27 C 7.279204 5.973951 4.410345 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794738 29 C 6.491329 5.521346 4.950599 3.765263 2.421938 30 C 5.131740 4.136488 3.768438 2.486132 1.399974 31 C 8.829004 7.727454 6.621139 5.705849 4.230074 32 H 6.300759 7.323044 9.049691 9.458545 10.885551 33 H 5.007841 6.460124 8.795759 8.607190 9.783358 34 H 2.958772 3.073040 4.309340 4.679944 6.007722 35 H 4.901597 5.297816 6.720995 6.270078 6.935926 36 H 1.085128 2.129154 4.479520 3.911475 4.949053 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288582 4.840794 2.737952 2.738088 2.162528 39 H 8.220294 6.865582 5.071766 4.653484 3.404588 40 H 6.952170 6.157069 5.889970 4.632744 3.404698 41 H 4.482499 3.743042 4.034692 2.678468 2.147337 42 H 2.758340 4.153779 6.486902 6.217213 7.368741 43 H 3.079320 4.114850 6.092308 6.150178 7.437978 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916817 13.233458 13.607449 12.724211 11.350964 33 H 11.054336 12.178782 12.173425 11.038275 9.790378 34 H 6.978915 8.239975 8.644995 7.892845 6.566308 35 H 8.115224 8.935474 8.728617 7.652149 6.682429 36 H 6.252251 7.321423 7.322264 6.251589 4.964197 37 H 2.923182 4.253365 5.283255 5.303832 4.304291 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610641 9.731571 9.776915 8.708640 7.441593 43 H 8.506154 9.732159 10.013817 9.130632 7.814647 31 32 33 34 35 31 C 0.000000 32 H 15.015953 0.000000 33 H 13.462109 4.166288 0.000000 34 H 10.032673 5.508580 6.080848 0.000000 35 H 9.833006 7.931997 7.018403 4.190829 0.000000 36 H 8.640083 6.871126 4.871155 3.968233 5.152901 37 H 6.623099 9.745347 9.773921 5.012574 7.523072 38 H 4.583196 11.782325 11.260488 6.919309 8.556533 39 H 2.675308 14.049694 13.151009 9.044154 9.888485 40 H 2.676166 13.188672 11.224749 8.475837 7.744494 41 H 4.596527 10.717832 8.918618 6.129878 5.928071 42 H 11.084904 5.195143 2.573225 4.783075 6.261052 43 H 11.377271 4.811195 3.529841 4.756750 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590252 2.280093 0.000000 39 H 8.311050 4.707117 2.454274 0.000000 40 H 6.582341 6.321498 4.956177 4.302434 0.000000 41 H 4.185617 4.775819 4.295743 4.955199 2.475997 42 H 2.492355 7.493159 8.823851 10.686765 8.987065 43 H 3.221970 6.970025 8.510258 10.583711 9.587240 41 42 43 41 H 0.000000 42 H 6.647838 0.000000 43 H 7.215470 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252934 0.0642912 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3142080154 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2800770456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000014 -0.000019 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1871 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2870 575. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001679 -0.000000327 0.000000061 2 9 -0.000000124 -0.000002492 -0.000000200 3 9 -0.000001438 0.000001104 -0.000000001 4 8 0.000001555 0.000000670 0.000000143 5 1 0.000001744 0.000000663 0.000000169 6 7 0.000000376 0.000001885 0.000000205 7 7 0.000001405 0.000001326 0.000000144 8 7 0.000000561 0.000001826 0.000000289 9 7 -0.000000099 0.000000003 -0.000000072 10 7 -0.000001708 -0.000001512 -0.000000215 11 6 0.000001142 0.000001451 0.000000170 12 6 -0.000000021 0.000002160 0.000000075 13 6 0.000000405 0.000001926 0.000000127 14 6 0.000000454 0.000000635 0.000000115 15 6 -0.000000166 0.000000405 -0.000000043 16 6 0.000000078 -0.000000895 -0.000000049 17 6 -0.000000530 -0.000001628 -0.000000102 18 6 -0.000001417 -0.000001451 -0.000000155 19 6 -0.000001711 -0.000000499 -0.000000163 20 6 -0.000001252 0.000000241 -0.000000109 21 6 0.000000220 0.000000632 0.000000053 22 6 0.000000413 0.000000128 0.000000083 23 6 0.000001494 -0.000000683 0.000000016 24 6 0.000000493 -0.000000446 0.000000023 25 6 0.000000033 -0.000000664 -0.000000048 26 6 0.000000559 -0.000000998 -0.000000049 27 6 0.000000128 -0.000001195 -0.000000057 28 6 -0.000000867 -0.000001153 -0.000000138 29 6 -0.000001437 -0.000000796 -0.000000170 30 6 -0.000000961 -0.000000595 -0.000000096 31 6 -0.000001398 -0.000001321 -0.000000189 32 1 0.000001715 0.000001122 0.000000192 33 1 -0.000000669 0.000002559 0.000000147 34 1 0.000000883 -0.000001093 -0.000000006 35 1 -0.000002018 -0.000001970 -0.000000312 36 1 -0.000000506 0.000001111 0.000000062 37 1 0.000001975 -0.000001090 0.000000076 38 1 0.000001378 -0.000001144 0.000000025 39 1 0.000000564 -0.000001498 -0.000000053 40 1 -0.000002221 -0.000000670 -0.000000201 41 1 -0.000001398 -0.000000307 -0.000000131 42 1 -0.000000293 0.000002216 0.000000142 43 1 0.000000980 0.000002362 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002559 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000035 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= 1.96D-11 DEPred=-1.48D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.71157533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 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2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A63 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09669 A68 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 -0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00712 -0.00000 0.00000 -0.00000 -0.00000 0.00712 D2 3.13316 -0.00000 0.00000 -0.00001 -0.00001 3.13315 D3 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12272 0.00000 0.00000 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D41 2.44632 0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10411 0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07995 0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 -0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 0.00001 0.00001 -2.88748 D48 0.27080 -0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26608 0.00000 0.00000 0.00000 0.00000 -0.26607 D50 2.89220 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 0.00000 0.00000 0.00001 0.00001 2.29320 D52 -0.83171 0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04287 0.00000 0.00000 -0.00001 -0.00001 0.04287 D54 3.07869 0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52965 0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 0.00000 0.00000 -0.00000 -0.00000 0.50617 D57 1.20082 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04655 -0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22920 0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69895 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06328 0.00000 0.00000 0.00003 0.00003 -0.06325 D76 3.06192 0.00000 0.00000 0.00003 0.00003 3.06194 D77 1.27092 0.00000 0.00000 0.00003 0.00003 1.27095 D78 -1.88707 0.00000 0.00000 0.00003 0.00003 -1.88704 D79 -2.67957 0.00000 0.00000 0.00003 0.00003 -2.67954 D80 0.44563 0.00000 0.00000 0.00003 0.00003 0.44565 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95349 0.00000 0.00000 0.00003 0.00003 -2.95346 D86 0.18851 0.00000 0.00000 0.00003 0.00003 0.18854 D87 0.19844 0.00000 0.00000 0.00003 0.00003 0.19847 D88 -2.94275 0.00000 0.00000 0.00003 0.00003 -2.94272 D89 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.484003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708073 5.250754 7.303193 2 9 0 -1.091588 8.017474 3.885160 3 9 0 3.926332 9.708384 4.030398 4 8 0 3.114434 5.636641 4.849337 5 1 0 3.289053 5.419100 3.912006 6 7 0 5.231339 7.470078 0.931296 7 7 0 4.367654 6.040612 2.442233 8 7 0 4.965565 7.083319 3.066996 9 7 0 2.060511 7.508357 8.471416 10 7 0 -0.517402 9.401920 15.385903 11 6 0 4.551010 6.321892 1.164611 12 6 0 5.469486 7.922550 2.151288 13 6 0 4.957402 7.164359 4.517658 14 6 0 3.556733 6.923833 5.050516 15 6 0 2.444216 8.031714 4.946883 16 6 0 1.085424 7.559547 4.605727 17 6 0 0.142491 8.435607 4.209664 18 6 0 0.383078 9.855021 4.363914 19 6 0 1.672042 10.260685 4.334275 20 6 0 2.684685 9.396688 4.460470 21 6 0 3.107286 7.546331 6.302345 22 6 0 2.326251 6.878732 7.363697 23 6 0 1.051691 5.472458 8.871406 24 6 0 1.337733 6.723956 9.342313 25 6 0 0.940409 7.282703 10.649323 26 6 0 0.404789 6.470872 11.657048 27 6 0 0.025994 7.010875 12.875451 28 6 0 0.185240 8.382415 13.105116 29 6 0 0.725832 9.203154 12.109326 30 6 0 1.099030 8.652054 10.893542 31 6 0 -0.203326 8.946358 14.366532 32 1 0 4.181087 5.675181 0.382433 33 1 0 5.988376 8.832232 2.413367 34 1 0 0.853048 6.506333 4.692650 35 1 0 -0.451567 10.488777 4.658476 36 1 0 3.749325 8.320830 6.709086 37 1 0 0.490847 4.681449 9.347163 38 1 0 0.289875 5.404118 11.500354 39 1 0 -0.386472 6.375170 13.650488 40 1 0 0.849775 10.264932 12.289465 41 1 0 1.518128 9.281375 10.117718 42 1 0 5.348598 8.135706 4.806487 43 1 0 5.602515 6.381452 4.924270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213041 0.000000 3 F 5.958383 5.297149 0.000000 4 O 2.854499 4.928349 4.231895 0.000000 5 H 3.745396 5.093357 4.337983 0.977960 0.000000 6 N 7.611825 7.000312 4.039492 4.815998 4.106533 7 N 5.596979 5.982754 4.021142 2.743703 1.926107 8 N 5.649328 6.183134 2.983139 2.948950 2.508856 9 N 2.566267 5.588262 5.295663 4.211119 5.163577 10 N 9.354952 11.597994 12.197876 11.763791 12.728011 11 C 6.849220 6.489630 4.480099 4.013792 3.155273 12 C 6.915840 6.786974 3.016883 4.248661 3.757882 13 C 4.688201 6.141509 2.787936 2.416706 2.489203 14 C 3.360251 4.915383 2.988473 1.375851 1.905802 15 C 3.718581 3.691797 2.418229 2.488992 2.934360 16 C 3.604794 2.338439 3.608221 2.806028 3.149403 17 C 4.707893 1.342792 3.996191 4.132292 4.369069 18 C 5.620877 2.404251 3.561935 5.048829 5.322246 19 C 5.823674 3.587666 2.340769 4.871095 5.121912 20 C 5.120900 4.061213 1.350483 3.804452 4.060453 21 C 2.868652 4.867782 3.241458 2.399625 3.204976 22 C 1.742446 5.007851 4.655972 2.913078 3.869326 23 C 1.714434 5.994448 7.045708 4.523152 5.440983 24 C 2.542733 6.111899 6.619977 4.952348 5.915956 25 C 3.989325 7.100902 7.655706 6.409036 7.374320 26 C 4.705666 8.064326 9.002696 7.374486 8.331320 27 C 6.080911 9.115237 10.036142 8.708931 9.670814 28 C 6.766730 9.315098 9.904770 9.180268 10.145352 29 C 6.299618 8.505631 8.704455 8.434031 9.385373 30 C 4.983010 7.370136 7.497481 7.048899 7.999378 31 C 8.197665 10.559877 11.156632 10.608429 11.573046 32 H 7.361579 6.749558 5.444197 4.592654 3.649546 33 H 7.420133 7.277080 2.763053 4.940172 4.602361 34 H 3.020345 2.591756 4.487403 2.427917 2.779496 35 H 6.252637 2.667392 4.491046 6.024618 6.344374 36 H 3.734306 5.612577 3.021921 3.326653 4.056543 37 H 2.446132 6.592924 8.083355 5.293962 6.157518 38 H 4.432941 8.168797 9.356856 7.229676 8.159554 39 H 6.777875 9.927536 11.056976 9.500633 10.452827 40 H 7.123312 8.913602 8.831033 9.050153 9.980681 41 H 4.919710 6.874070 6.560278 6.602130 7.520918 42 H 5.273511 6.506829 2.257980 3.352411 3.524454 43 H 4.701535 6.969027 3.831067 2.598251 2.702389 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179794 6.620289 6.150426 0.000000 10 N 15.675322 14.237302 13.681897 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408456 12 C 1.322811 2.200085 1.340435 7.192821 14.600904 13 C 3.609778 2.432694 1.452947 4.913503 12.373314 14 C 4.480030 2.870682 2.438154 3.779272 11.382430 15 C 4.920207 3.733279 3.284909 3.583778 10.937175 16 C 5.540583 4.214368 4.201188 3.987100 11.053307 17 C 6.129953 5.168347 5.137744 4.764569 11.237328 18 C 6.401286 5.841183 5.510310 5.019182 11.067990 19 C 5.660067 5.353052 4.748573 4.984190 11.299098 20 C 4.759448 4.262500 3.534949 4.476949 11.385011 21 C 5.776296 4.330841 3.759663 2.408744 9.954527 22 C 7.082726 5.393568 5.046729 1.301571 8.877423 23 C 9.192677 7.256217 7.183625 2.307075 7.767972 24 C 9.298499 7.566934 7.257404 1.377009 6.865711 25 C 10.624842 8.980264 8.586811 2.459437 5.389942 26 C 11.804057 10.040032 9.744987 3.737117 4.831753 27 C 13.037228 11.342110 10.982276 4.876707 3.509237 28 C 13.209745 11.690753 11.193882 5.074623 2.595205 29 C 12.175858 10.803575 10.209445 4.229433 3.510142 30 C 10.849857 9.430173 8.869377 2.845907 4.832852 31 C 14.567793 13.096799 12.564548 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560900 16.157614 33 H 2.150605 3.228113 2.128866 7.340349 14.523649 34 H 5.852011 4.199253 4.459648 4.091588 11.162805 35 H 7.436387 6.922629 6.593579 5.452702 10.782545 36 H 6.025198 4.877270 4.034290 2.572550 9.729382 37 H 10.053634 8.034614 8.076669 3.349953 7.730834 38 H 11.848682 9.954043 9.787917 4.091142 5.633081 39 H 13.947634 12.179435 11.880913 5.839061 3.491421 40 H 12.490690 11.277781 10.588500 4.862314 3.493120 41 H 10.072691 8.805420 8.150396 2.479534 5.649043 42 H 3.933691 3.307774 2.068832 4.963546 12.162948 43 H 4.155324 2.793128 2.085135 5.137893 12.490892 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056006 3.614082 1.517783 0.000000 15 C 4.654853 4.120622 2.693073 1.573478 0.000000 16 C 5.038189 5.037464 3.893089 2.590238 1.478392 17 C 5.759789 5.733848 4.989418 3.827471 2.450419 18 C 6.331682 5.873815 5.309212 4.374399 2.812933 19 C 5.818017 4.965168 4.518236 3.898672 2.437181 20 C 4.878548 3.906472 3.186190 2.687682 1.468869 21 C 5.475391 4.790908 2.598834 1.468530 1.585098 22 C 6.609712 6.175653 3.886448 2.620481 2.680350 23 C 8.506554 8.407131 6.088697 4.793843 4.887822 24 C 8.795545 8.379669 6.047583 4.835642 4.717451 25 C 10.194085 9.650831 7.331273 6.190362 5.944769 26 C 11.282933 10.868210 8.495770 7.333907 7.184832 27 C 12.573553 12.061112 9.705413 8.585062 8.351772 28 C 12.879494 12.170500 9.899577 8.852739 8.472469 29 C 11.946567 11.104266 8.927278 7.939528 7.458265 30 C 10.582907 9.801024 7.599485 6.570236 6.128385 31 C 14.275233 13.507078 11.260948 10.247771 9.827301 32 H 1.080222 3.136797 4.463228 4.872366 5.422561 33 H 3.150749 1.079561 2.876238 4.063180 4.429515 34 H 5.114294 5.456711 4.160450 2.759037 2.218837 35 H 7.388897 6.923178 6.350475 5.378568 3.808661 36 H 5.948080 4.887852 2.756670 2.177050 2.211845 37 H 9.280632 9.331249 7.031293 5.734903 5.865356 38 H 11.217271 10.980706 8.581509 7.387983 7.381967 39 H 13.426791 12.996855 10.610768 9.476783 9.301058 40 H 12.369685 11.384688 9.321327 8.419795 7.838560 41 H 9.905304 8.995757 6.904422 5.948987 5.399707 42 H 4.146002 2.666483 1.086265 2.176918 2.909633 43 H 3.904388 3.175233 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639434 3.736326 4.063111 3.647046 2.644790 22 C 3.099929 4.140119 4.651120 4.587264 3.859703 23 C 4.749010 5.598101 6.322293 6.625520 6.125570 24 C 4.816339 5.540978 5.958137 6.140086 5.726270 25 C 6.051672 6.590529 6.814236 7.020220 6.768555 26 C 7.167259 7.706654 8.040071 8.342159 8.096237 27 C 8.355343 8.782898 8.981255 9.285603 9.141807 28 C 8.586446 8.895713 8.866584 9.092091 9.055709 29 C 7.689912 7.958271 7.780348 7.903487 7.898073 30 C 6.382035 6.755445 6.678006 6.777906 6.667323 31 C 9.942708 10.175580 10.060910 10.290318 10.328285 32 H 5.565085 6.211111 6.910002 6.552802 5.720072 33 H 5.519520 6.128488 6.022466 4.935697 3.927291 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389708 4.380091 3.703764 2.710572 37 H 5.578368 6.372515 7.184027 7.592901 7.136258 38 H 7.267369 7.897202 8.411183 8.766374 8.440124 39 H 9.239964 9.677518 9.946961 10.301773 10.149779 40 H 8.149508 8.314438 7.949855 7.997574 8.087887 41 H 5.790853 6.124770 5.892679 5.867789 5.777422 42 H 4.306613 5.248780 5.273358 4.272656 2.967531 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508473 1.400524 27 C 7.279202 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491334 5.521348 4.950597 3.765263 2.421938 30 C 5.131745 4.136490 3.768436 2.486132 1.399973 31 C 8.829006 7.727454 6.621138 5.705849 4.230073 32 H 6.300762 7.323045 9.049690 9.458543 10.885548 33 H 5.007831 6.460115 8.795750 8.607183 9.783353 34 H 2.958767 3.073028 4.309334 4.679920 6.007690 35 H 4.901605 5.297822 6.721014 6.270072 6.935904 36 H 1.085128 2.129156 4.479519 3.911479 4.949060 37 H 4.931959 3.482944 1.080086 2.211125 2.943510 38 H 6.288575 4.840790 2.737955 2.738087 2.162528 39 H 8.220290 6.865580 5.071768 4.653484 3.404588 40 H 6.952177 6.157072 5.889967 4.632744 3.404698 41 H 4.482508 3.743046 4.034688 2.678467 2.147337 42 H 2.758339 4.153780 6.486900 6.217218 7.368750 43 H 3.079319 4.114851 6.092303 6.150185 7.437992 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916816 13.233456 13.607445 12.724205 11.350958 33 H 11.054325 12.178774 12.173423 11.038278 9.790380 34 H 6.978899 8.239952 8.644954 7.892789 6.566254 35 H 8.115227 8.935465 8.728574 7.652076 6.682361 36 H 6.252248 7.321423 7.322274 6.251608 4.964217 37 H 2.923185 4.253366 5.283252 5.303827 4.304286 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610639 9.731574 9.776930 8.708666 7.441618 43 H 8.506154 9.732165 10.013838 9.130667 7.814680 31 32 33 34 35 31 C 0.000000 32 H 15.015948 0.000000 33 H 13.462109 4.166288 0.000000 34 H 10.032629 5.508596 6.080833 0.000000 35 H 9.832957 7.932007 7.018371 4.190830 0.000000 36 H 8.640094 6.871129 4.871148 3.968229 5.152911 37 H 6.623096 9.745345 9.773912 5.012573 7.523097 38 H 4.583197 11.782324 11.260471 6.919312 8.556564 39 H 2.675308 14.049693 13.150998 9.044141 9.888492 40 H 2.676166 13.188665 11.224758 8.475771 7.744391 41 H 4.596527 10.717825 8.918625 6.129809 5.927971 42 H 11.084921 5.195144 2.573225 4.783074 6.261052 43 H 11.377296 4.811191 3.529850 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590239 2.280103 0.000000 39 H 8.311046 4.707121 2.454275 0.000000 40 H 6.582368 6.321491 4.956177 4.302434 0.000000 41 H 4.185650 4.775812 4.295743 4.955199 2.475998 42 H 2.492354 7.493156 8.823837 10.686762 8.987101 43 H 3.221966 6.970018 8.510241 10.583709 9.587287 41 42 43 41 H 0.000000 42 H 6.647875 0.000000 43 H 7.215517 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252942 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3147892910 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2806583074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000014 0.000018 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3456 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2017 738. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001649 -0.000000300 0.000000130 2 9 -0.000000189 -0.000002506 -0.000000169 3 9 -0.000001315 0.000001154 -0.000000042 4 8 0.000001471 0.000000515 0.000000142 5 1 0.000001692 0.000000651 0.000000163 6 7 0.000000401 0.000001942 0.000000110 7 7 0.000001280 0.000001400 0.000000226 8 7 0.000000558 0.000001838 0.000000050 9 7 0.000000049 0.000000002 0.000000057 10 7 -0.000001752 -0.000001503 -0.000000239 11 6 0.000001249 0.000001408 0.000000208 12 6 0.000000012 0.000002121 0.000000220 13 6 0.000000438 0.000001870 0.000000191 14 6 0.000000649 0.000001151 0.000000090 15 6 -0.000000260 -0.000000174 0.000000022 16 6 0.000000189 -0.000000888 -0.000000051 17 6 -0.000000420 -0.000001567 -0.000000188 18 6 -0.000001589 -0.000001364 -0.000000250 19 6 -0.000001891 -0.000000471 -0.000000157 20 6 -0.000001128 0.000000258 -0.000000017 21 6 -0.000000067 0.000000666 0.000000053 22 6 0.000000554 0.000000162 0.000000013 23 6 0.000001379 -0.000000719 0.000000079 24 6 0.000000501 -0.000000499 -0.000000014 25 6 0.000000036 -0.000000719 -0.000000045 26 6 0.000000578 -0.000001055 -0.000000023 27 6 0.000000109 -0.000001279 -0.000000096 28 6 -0.000000895 -0.000001081 -0.000000145 29 6 -0.000001411 -0.000000755 -0.000000129 30 6 -0.000000968 -0.000000554 -0.000000118 31 6 -0.000001310 -0.000001338 -0.000000175 32 1 0.000001699 0.000001131 0.000000199 33 1 -0.000000674 0.000002505 0.000000112 34 1 0.000000900 -0.000001022 -0.000000017 35 1 -0.000001936 -0.000002027 -0.000000240 36 1 -0.000000523 0.000001151 0.000000027 37 1 0.000001972 -0.000001079 0.000000048 38 1 0.000001308 -0.000001098 0.000000008 39 1 0.000000509 -0.000001501 -0.000000080 40 1 -0.000002174 -0.000000684 -0.000000198 41 1 -0.000001361 -0.000000301 -0.000000106 42 1 -0.000000285 0.000002165 0.000000122 43 1 0.000000964 0.000002392 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002506 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000036 Search for a local minimum. Step number 134 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 1.09D-11 DEPred=-1.48D-11 R=-7.35D-01 Trust test=-7.35D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.87208997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685446D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 0.00000 0.00000 2.02659 A27 2.16561 -0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 -0.00000 0.00000 0.00000 0.00000 2.13130 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12272 -0.00000 0.00000 0.00000 0.00000 3.12272 D5 -0.84998 -0.00000 0.00000 -0.00001 -0.00001 -0.84999 D6 1.68291 0.00000 0.00000 -0.00001 -0.00001 1.68290 D7 2.90550 -0.00000 0.00000 -0.00001 -0.00001 2.90549 D8 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D11 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D13 3.11875 0.00000 0.00000 0.00000 0.00000 3.11875 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D19 0.01826 -0.00000 0.00000 -0.00000 -0.00000 0.01825 D20 -0.84111 0.00000 0.00000 0.00001 0.00001 -0.84110 D21 -2.99361 -0.00000 0.00000 0.00001 0.00001 -2.99360 D22 1.21645 0.00000 0.00000 0.00001 0.00001 1.21646 D23 2.27304 0.00000 0.00000 0.00002 0.00002 2.27306 D24 0.12054 0.00000 0.00000 0.00002 0.00002 0.12056 D25 -1.95258 0.00000 0.00000 0.00002 0.00002 -1.95256 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13094 -0.00000 0.00000 -0.00001 -0.00001 -3.13095 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D30 1.17440 -0.00000 0.00000 0.00000 0.00000 1.17441 D31 -1.31616 0.00000 0.00000 0.00000 0.00000 -1.31616 D32 -2.62173 -0.00000 0.00000 0.00000 0.00000 -2.62172 D33 -2.99869 0.00000 0.00000 0.00000 0.00000 -2.99869 D34 0.79393 0.00000 0.00000 0.00000 0.00000 0.79394 D35 -0.51163 -0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 0.00000 0.00000 0.00000 0.00000 -0.90097 D37 2.89165 0.00000 0.00000 0.00000 0.00000 2.89166 D38 1.58608 -0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03361 -0.00000 0.00000 -0.00000 -0.00000 -0.03362 D40 -2.58405 0.00000 0.00000 -0.00000 -0.00000 -2.58405 D41 2.44632 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0.00000 0.00000 -0.22920 D60 -2.56898 -0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69895 D73 2.78065 -0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 -0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06325 -0.00000 0.00000 -0.00003 -0.00003 -0.06328 D76 3.06194 -0.00000 0.00000 -0.00003 -0.00003 3.06192 D77 1.27095 -0.00000 0.00000 -0.00003 -0.00003 1.27092 D78 -1.88704 -0.00000 0.00000 -0.00003 -0.00003 -1.88707 D79 -2.67954 -0.00000 0.00000 -0.00003 -0.00003 -2.67957 D80 0.44565 -0.00000 0.00000 -0.00003 -0.00003 0.44563 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 0.00000 0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95346 -0.00000 0.00000 -0.00003 -0.00003 -2.95349 D86 0.18854 -0.00000 0.00000 -0.00003 -0.00003 0.18851 D87 0.19847 -0.00000 0.00000 -0.00003 -0.00003 0.19844 D88 -2.94272 -0.00000 0.00000 -0.00003 -0.00003 -2.94275 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02158 -0.00000 0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.556101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708040 5.250770 7.303182 2 9 0 -1.091596 8.017430 3.885123 3 9 0 3.926305 9.708388 4.030380 4 8 0 3.114444 5.636643 4.849347 5 1 0 3.289064 5.419102 3.912015 6 7 0 5.231372 7.470079 0.931308 7 7 0 4.367663 6.040625 2.442243 8 7 0 4.965574 7.083331 3.067008 9 7 0 2.060507 7.508361 8.471418 10 7 0 -0.517357 9.401911 15.385927 11 6 0 4.551034 6.321897 1.164622 12 6 0 5.469509 7.922555 2.151301 13 6 0 4.957399 7.164378 4.517669 14 6 0 3.556729 6.923842 5.050519 15 6 0 2.444201 8.031708 4.946869 16 6 0 1.085417 7.559526 4.605704 17 6 0 0.142477 8.435575 4.209633 18 6 0 0.383048 9.854993 4.363883 19 6 0 1.672008 10.260668 4.334250 20 6 0 2.684660 9.396683 4.460451 21 6 0 3.107265 7.546343 6.302341 22 6 0 2.326234 6.878742 7.363693 23 6 0 1.051665 5.472471 8.871399 24 6 0 1.337723 6.723963 9.342313 25 6 0 0.940411 7.282706 10.649329 26 6 0 0.404749 6.470881 11.657037 27 6 0 0.025966 7.010881 12.875444 28 6 0 0.185265 8.382411 13.105131 29 6 0 0.725898 9.203144 12.109359 30 6 0 1.099084 8.652047 10.893569 31 6 0 -0.203288 8.946352 14.366553 32 1 0 4.181115 5.675185 0.382444 33 1 0 5.988401 8.832235 2.413380 34 1 0 0.853051 6.506310 4.692626 35 1 0 -0.451604 10.488740 4.658443 36 1 0 3.749293 8.320853 6.709081 37 1 0 0.490816 4.681464 9.347152 38 1 0 0.289791 5.404135 11.500326 39 1 0 -0.386534 6.375182 13.650468 40 1 0 0.849883 10.264914 12.289515 41 1 0 1.518213 9.281363 10.117758 42 1 0 5.348585 8.135730 4.806497 43 1 0 5.602517 6.381479 4.924290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213012 0.000000 3 F 5.958380 5.297147 0.000000 4 O 2.854501 4.928351 4.231895 0.000000 5 H 3.745395 5.093349 4.337979 0.977960 0.000000 6 N 7.611831 7.000324 4.039490 4.816004 4.106542 7 N 5.596980 5.982739 4.021127 2.743703 1.926110 8 N 5.649334 6.183134 2.983134 2.948952 2.508861 9 N 2.566267 5.588292 5.295672 4.211118 5.163575 10 N 9.354953 11.598062 12.197889 11.763790 12.728011 11 C 6.849222 6.489625 4.480087 4.013797 3.155278 12 C 6.915848 6.786990 3.016889 4.248668 3.757890 13 C 4.688210 6.141511 2.787937 2.416706 2.489207 14 C 3.360254 4.915384 2.988472 1.375851 1.905801 15 C 3.718570 3.691797 2.418230 2.488990 2.934353 16 C 3.604775 2.338439 3.608220 2.806028 3.149393 17 C 4.707867 1.342792 3.996190 4.132293 4.369061 18 C 5.620850 2.404252 3.561935 5.048829 5.322240 19 C 5.823653 3.587665 2.340770 4.871094 5.121906 20 C 5.120888 4.061213 1.350482 3.804452 4.060448 21 C 2.868653 4.867782 3.241461 2.399624 3.204975 22 C 1.742446 5.007856 4.655975 2.913078 3.869324 23 C 1.714434 5.994441 7.045709 4.523153 5.440982 24 C 2.542733 6.111921 6.619983 4.952348 5.915955 25 C 3.989325 7.100940 7.655715 6.409035 7.374319 26 C 4.705666 8.064336 9.002705 7.374486 8.331319 27 C 6.080911 9.115260 10.036152 8.708930 9.670813 28 C 6.766730 9.315157 9.904782 9.180267 10.145351 29 C 6.299619 8.505719 8.704468 8.434029 9.385373 30 C 4.983010 7.370219 7.497493 7.048898 7.999377 31 C 8.197665 10.559942 11.156644 10.608428 11.573045 32 H 7.361579 6.749545 5.444181 4.592657 3.649550 33 H 7.420144 7.277107 2.763073 4.940179 4.602370 34 H 3.020329 2.591755 4.487401 2.427917 2.779484 35 H 6.252602 2.667394 4.491046 6.024616 6.344367 36 H 3.734311 5.612575 3.021924 3.326654 4.056543 37 H 2.446132 6.592910 8.083354 5.293963 6.157517 38 H 4.432941 8.168773 9.356864 7.229678 8.159553 39 H 6.777875 9.927541 11.056986 9.500633 10.452826 40 H 7.123313 8.913716 8.831047 9.050151 9.980681 41 H 4.919711 6.874181 6.560292 6.602128 7.520919 42 H 5.273519 6.506831 2.257984 3.352411 3.524457 43 H 4.701551 6.969027 3.831069 2.598249 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179799 6.620285 6.150424 0.000000 10 N 15.675327 14.237297 13.681890 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408459 12 C 1.322811 2.200085 1.340435 7.192825 14.600903 13 C 3.609779 2.432694 1.452947 4.913496 12.373299 14 C 4.480034 2.870677 2.438155 3.779272 11.382428 15 C 4.920211 3.733265 3.284907 3.583792 10.937195 16 C 5.540589 4.214352 4.201186 3.987125 11.053347 17 C 6.129963 5.168332 5.137744 4.764595 11.237381 18 C 6.401299 5.841169 5.510312 5.019202 11.068038 19 C 5.660078 5.353037 4.748573 4.984203 11.299130 20 C 4.759454 4.262486 3.534947 4.476961 11.385032 21 C 5.776300 4.330836 3.759663 2.408743 9.954525 22 C 7.082732 5.393565 5.046729 1.301571 8.877423 23 C 9.192684 7.256217 7.183628 2.307075 7.767974 24 C 9.298505 7.566932 7.257403 1.377009 6.865712 25 C 10.624848 8.980260 8.586809 2.459437 5.389943 26 C 11.804065 10.040031 9.744989 3.737120 4.831753 27 C 13.037235 11.342108 10.982277 4.876709 3.509238 28 C 13.209751 11.690748 11.193877 5.074622 2.595205 29 C 12.175862 10.803569 10.209435 4.229430 3.510141 30 C 10.849862 9.430167 8.869367 2.845903 4.832852 31 C 14.567798 13.096794 12.564542 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157619 33 H 2.150605 3.228112 2.128866 7.340355 14.523649 34 H 5.852013 4.199236 4.459645 4.091617 11.162850 35 H 7.436402 6.922616 6.593580 5.452718 10.782598 36 H 6.025200 4.877266 4.034290 2.572543 9.729371 37 H 10.053640 8.034615 8.076673 3.349953 7.730837 38 H 11.848691 9.954045 9.787926 4.091147 5.633081 39 H 13.947642 12.179435 11.880916 5.839064 3.491422 40 H 12.490693 11.277773 10.588485 4.862310 3.493120 41 H 10.072694 8.805412 8.150382 2.479527 5.649042 42 H 3.933690 3.307774 2.068831 4.963537 12.162929 43 H 4.155322 2.793134 2.085135 5.137881 12.490866 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614086 1.517783 0.000000 15 C 4.654846 4.120631 2.693072 1.573476 0.000000 16 C 5.038181 5.037474 3.893089 2.590239 1.478392 17 C 5.759783 5.733863 4.989419 3.827471 2.450420 18 C 6.331678 5.873833 5.309213 4.374398 2.812933 19 C 5.818011 4.965184 4.518235 3.898669 2.437180 20 C 4.878540 3.906483 3.186189 2.687680 1.468870 21 C 5.475390 4.790914 2.598835 1.468531 1.585098 22 C 6.609712 6.175658 3.886447 2.620482 2.680352 23 C 8.506558 8.407138 6.088700 4.793845 4.887820 24 C 8.795548 8.379674 6.047579 4.835642 4.717459 25 C 10.194088 9.650835 7.331265 6.190362 5.944783 26 C 11.282936 10.868218 8.495772 7.333910 7.184838 27 C 12.573556 12.061117 9.705411 8.585064 8.351782 28 C 12.879496 12.170501 9.899564 8.852738 8.472487 29 C 11.946569 11.104263 8.927257 7.939524 7.458290 30 C 10.582910 9.801021 7.599464 6.570232 6.128410 31 C 14.275235 13.507078 11.260934 10.247769 9.827321 32 H 1.080222 3.136796 4.463228 4.872364 5.422550 33 H 3.150749 1.079561 2.876238 4.063187 4.429532 34 H 5.114284 5.456718 4.160450 2.759039 2.218837 35 H 7.388895 6.923196 6.350474 5.378564 3.808659 36 H 5.948078 4.887856 2.756672 2.177050 2.211845 37 H 9.280636 9.331256 7.031297 5.734905 5.865351 38 H 11.217275 10.980718 8.581522 7.387990 7.381966 39 H 13.426793 12.996863 10.610771 9.476786 9.301064 40 H 12.369687 11.384681 9.321298 8.419789 7.838591 41 H 9.905306 8.995751 6.904392 5.948980 5.399740 42 H 4.146002 2.666482 1.086265 2.176917 2.909634 43 H 3.904391 3.175228 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736325 4.063107 3.647040 2.644789 22 C 3.099936 4.140123 4.651119 4.587261 3.859703 23 C 4.749010 5.598095 6.322282 6.625510 6.125567 24 C 4.816357 5.540995 5.958147 6.140092 5.726277 25 C 6.051699 6.590560 6.814260 7.020236 6.768568 26 C 7.167270 7.706661 8.040073 8.342160 8.096243 27 C 8.355361 8.782916 8.981267 9.285611 9.141817 28 C 8.586483 8.895760 8.866625 9.092118 9.055728 29 C 7.689966 7.958341 7.780414 7.903530 7.898100 30 C 6.382088 6.755513 6.678067 6.777947 6.667349 31 C 9.942748 10.175631 10.060955 10.290348 10.328306 32 H 5.565071 6.211098 6.909991 6.552790 5.720059 33 H 5.519540 6.128514 6.022497 4.935728 3.927315 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308400 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389705 4.380084 3.703757 2.710569 37 H 5.578363 6.372503 7.184010 7.592887 7.136252 38 H 7.267361 7.897185 8.411162 8.766361 8.440122 39 H 9.239972 9.677522 9.946960 10.301773 10.149784 40 H 8.149574 8.314528 7.949944 7.997634 8.087921 41 H 5.790922 6.124863 5.892769 5.867849 5.777458 42 H 4.306615 5.248782 5.273360 4.272657 2.967532 43 H 4.679047 5.877251 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864265 3.588746 2.539757 1.475920 0.000000 26 C 6.093684 4.721362 3.029043 2.508473 1.400524 27 C 7.279204 5.973951 4.410345 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794739 29 C 6.491329 5.521346 4.950599 3.765263 2.421938 30 C 5.131740 4.136488 3.768438 2.486132 1.399974 31 C 8.829004 7.727454 6.621139 5.705849 4.230074 32 H 6.300759 7.323045 9.049691 9.458545 10.885551 33 H 5.007841 6.460124 8.795759 8.607190 9.783358 34 H 2.958772 3.073040 4.309340 4.679944 6.007723 35 H 4.901597 5.297816 6.720995 6.270078 6.935926 36 H 1.085128 2.129154 4.479520 3.911475 4.949053 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288582 4.840795 2.737952 2.738088 2.162528 39 H 8.220294 6.865583 5.071766 4.653484 3.404588 40 H 6.952169 6.157069 5.889970 4.632744 3.404698 41 H 4.482499 3.743042 4.034692 2.678468 2.147337 42 H 2.758340 4.153779 6.486903 6.217213 7.368741 43 H 3.079320 4.114850 6.092308 6.150178 7.437978 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916817 13.233458 13.607449 12.724211 11.350964 33 H 11.054336 12.178782 12.173424 11.038274 9.790377 34 H 6.978915 8.239975 8.644995 7.892845 6.566309 35 H 8.115223 8.935473 8.728618 7.652151 6.682430 36 H 6.252251 7.321423 7.322264 6.251588 4.964196 37 H 2.923181 4.253365 5.283255 5.303832 4.304292 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610641 9.731571 9.776915 8.708639 7.441592 43 H 8.506155 9.732159 10.013816 9.130631 7.814646 31 32 33 34 35 31 C 0.000000 32 H 15.015953 0.000000 33 H 13.462109 4.166288 0.000000 34 H 10.032673 5.508580 6.080848 0.000000 35 H 9.833007 7.931998 7.018403 4.190829 0.000000 36 H 8.640083 6.871126 4.871156 3.968233 5.152901 37 H 6.623099 9.745347 9.773921 5.012574 7.523072 38 H 4.583196 11.782325 11.260488 6.919308 8.556531 39 H 2.675308 14.049694 13.151009 9.044153 9.888484 40 H 2.676166 13.188672 11.224748 8.475838 7.744496 41 H 4.596527 10.717832 8.918617 6.129880 5.928073 42 H 11.084904 5.195143 2.573225 4.783075 6.261052 43 H 11.377271 4.811195 3.529841 4.756750 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590252 2.280092 0.000000 39 H 8.311051 4.707117 2.454274 0.000000 40 H 6.582340 6.321498 4.956177 4.302434 0.000000 41 H 4.185616 4.775820 4.295743 4.955198 2.475997 42 H 2.492355 7.493159 8.823852 10.686765 8.987063 43 H 3.221970 6.970025 8.510259 10.583712 9.587239 41 42 43 41 H 0.000000 42 H 6.647836 0.000000 43 H 7.215469 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252934 0.0642912 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3142004874 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2800695180 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000015 -0.000019 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2354 1843. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2635 621. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001681 -0.000000325 0.000000061 2 9 -0.000000124 -0.000002491 -0.000000200 3 9 -0.000001444 0.000001101 -0.000000001 4 8 0.000001554 0.000000667 0.000000144 5 1 0.000001743 0.000000664 0.000000169 6 7 0.000000373 0.000001883 0.000000208 7 7 0.000001405 0.000001326 0.000000143 8 7 0.000000561 0.000001825 0.000000291 9 7 -0.000000100 0.000000004 -0.000000073 10 7 -0.000001708 -0.000001512 -0.000000213 11 6 0.000001143 0.000001451 0.000000166 12 6 -0.000000019 0.000002163 0.000000074 13 6 0.000000407 0.000001926 0.000000128 14 6 0.000000457 0.000000634 0.000000117 15 6 -0.000000166 0.000000409 -0.000000043 16 6 0.000000078 -0.000000896 -0.000000050 17 6 -0.000000533 -0.000001627 -0.000000100 18 6 -0.000001418 -0.000001454 -0.000000158 19 6 -0.000001708 -0.000000496 -0.000000165 20 6 -0.000001245 0.000000242 -0.000000103 21 6 0.000000221 0.000000632 0.000000051 22 6 0.000000412 0.000000127 0.000000081 23 6 0.000001491 -0.000000683 0.000000017 24 6 0.000000496 -0.000000447 0.000000023 25 6 0.000000033 -0.000000665 -0.000000048 26 6 0.000000558 -0.000000998 -0.000000048 27 6 0.000000128 -0.000001197 -0.000000057 28 6 -0.000000867 -0.000001153 -0.000000137 29 6 -0.000001437 -0.000000797 -0.000000172 30 6 -0.000000960 -0.000000592 -0.000000095 31 6 -0.000001398 -0.000001322 -0.000000191 32 1 0.000001714 0.000001122 0.000000193 33 1 -0.000000669 0.000002560 0.000000148 34 1 0.000000883 -0.000001094 -0.000000006 35 1 -0.000002019 -0.000001970 -0.000000312 36 1 -0.000000507 0.000001111 0.000000062 37 1 0.000001975 -0.000001090 0.000000077 38 1 0.000001380 -0.000001144 0.000000025 39 1 0.000000565 -0.000001498 -0.000000053 40 1 -0.000002222 -0.000000670 -0.000000201 41 1 -0.000001399 -0.000000307 -0.000000130 42 1 -0.000000293 0.000002216 0.000000142 43 1 0.000000979 0.000002363 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002560 RMS 0.000001006 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 0.000000036 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= 9.55D-12 DEPred=-1.56D-11 R=-6.14D-01 Trust test=-6.14D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.88653940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79410 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 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2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A63 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09669 A68 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 -0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00712 -0.00000 0.00000 -0.00000 -0.00000 0.00712 D2 3.13316 -0.00000 0.00000 -0.00001 -0.00001 3.13315 D3 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12272 0.00000 0.00000 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D41 2.44632 0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10411 -0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07995 0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 -0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 0.00001 0.00001 -2.88747 D48 0.27080 -0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26608 0.00000 0.00000 0.00000 0.00000 -0.26607 D50 2.89220 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 0.00000 0.00000 0.00001 0.00001 2.29320 D52 -0.83171 0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04287 0.00000 0.00000 -0.00001 -0.00001 0.04287 D54 3.07869 0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52965 0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 0.00000 0.00000 -0.00001 -0.00001 0.50617 D57 1.20082 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04655 -0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22920 0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69895 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06328 0.00000 0.00000 0.00003 0.00003 -0.06325 D76 3.06192 0.00000 0.00000 0.00003 0.00003 3.06194 D77 1.27092 0.00000 0.00000 0.00003 0.00003 1.27095 D78 -1.88707 0.00000 0.00000 0.00003 0.00003 -1.88704 D79 -2.67957 0.00000 0.00000 0.00003 0.00003 -2.67954 D80 0.44563 0.00000 0.00000 0.00003 0.00003 0.44566 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95349 0.00000 0.00000 0.00003 0.00003 -2.95346 D86 0.18851 0.00000 0.00000 0.00003 0.00003 0.18854 D87 0.19844 0.00000 0.00000 0.00003 0.00003 0.19847 D88 -2.94275 0.00000 0.00000 0.00003 0.00003 -2.94272 D89 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.576281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708074 5.250753 7.303193 2 9 0 -1.091588 8.017475 3.885161 3 9 0 3.926332 9.708384 4.030398 4 8 0 3.114434 5.636641 4.849337 5 1 0 3.289053 5.419100 3.912005 6 7 0 5.231339 7.470078 0.931295 7 7 0 4.367654 6.040612 2.442233 8 7 0 4.965565 7.083319 3.066996 9 7 0 2.060511 7.508357 8.471416 10 7 0 -0.517403 9.401920 15.385903 11 6 0 4.551009 6.321892 1.164611 12 6 0 5.469486 7.922550 2.151288 13 6 0 4.957402 7.164359 4.517658 14 6 0 3.556733 6.923833 5.050516 15 6 0 2.444216 8.031714 4.946883 16 6 0 1.085424 7.559547 4.605727 17 6 0 0.142491 8.435607 4.209665 18 6 0 0.383078 9.855022 4.363915 19 6 0 1.672042 10.260685 4.334276 20 6 0 2.684685 9.396688 4.460470 21 6 0 3.107286 7.546331 6.302345 22 6 0 2.326251 6.878732 7.363697 23 6 0 1.051691 5.472457 8.871406 24 6 0 1.337733 6.723956 9.342313 25 6 0 0.940409 7.282703 10.649323 26 6 0 0.404788 6.470872 11.657048 27 6 0 0.025994 7.010875 12.875450 28 6 0 0.185239 8.382415 13.105115 29 6 0 0.725832 9.203154 12.109326 30 6 0 1.099030 8.652054 10.893542 31 6 0 -0.203326 8.946359 14.366532 32 1 0 4.181086 5.675180 0.382433 33 1 0 5.988375 8.832232 2.413366 34 1 0 0.853048 6.506333 4.692650 35 1 0 -0.451567 10.488777 4.658477 36 1 0 3.749326 8.320830 6.709086 37 1 0 0.490848 4.681449 9.347163 38 1 0 0.289875 5.404118 11.500354 39 1 0 -0.386473 6.375171 13.650488 40 1 0 0.849775 10.264932 12.289465 41 1 0 1.518128 9.281375 10.117718 42 1 0 5.348599 8.135706 4.806487 43 1 0 5.602515 6.381452 4.924269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213041 0.000000 3 F 5.958383 5.297149 0.000000 4 O 2.854499 4.928349 4.231895 0.000000 5 H 3.745396 5.093357 4.337983 0.977960 0.000000 6 N 7.611825 7.000312 4.039492 4.815997 4.106533 7 N 5.596979 5.982754 4.021142 2.743703 1.926107 8 N 5.649328 6.183134 2.983139 2.948950 2.508856 9 N 2.566267 5.588261 5.295663 4.211119 5.163577 10 N 9.354952 11.597993 12.197876 11.763791 12.728011 11 C 6.849220 6.489631 4.480099 4.013792 3.155273 12 C 6.915840 6.786974 3.016883 4.248661 3.757882 13 C 4.688201 6.141509 2.787936 2.416706 2.489203 14 C 3.360251 4.915383 2.988473 1.375851 1.905802 15 C 3.718581 3.691797 2.418229 2.488992 2.934361 16 C 3.604794 2.338439 3.608221 2.806028 3.149403 17 C 4.707894 1.342792 3.996191 4.132291 4.369069 18 C 5.620877 2.404251 3.561935 5.048829 5.322247 19 C 5.823675 3.587666 2.340769 4.871095 5.121912 20 C 5.120900 4.061213 1.350483 3.804452 4.060453 21 C 2.868652 4.867782 3.241459 2.399625 3.204976 22 C 1.742446 5.007851 4.655972 2.913078 3.869326 23 C 1.714434 5.994448 7.045708 4.523152 5.440983 24 C 2.542733 6.111898 6.619977 4.952348 5.915956 25 C 3.989325 7.100901 7.655706 6.409036 7.374320 26 C 4.705666 8.064325 9.002696 7.374486 8.331320 27 C 6.080911 9.115236 10.036142 8.708931 9.670814 28 C 6.766730 9.315097 9.904770 9.180268 10.145352 29 C 6.299618 8.505630 8.704455 8.434031 9.385373 30 C 4.983010 7.370136 7.497481 7.048899 7.999378 31 C 8.197665 10.559876 11.156632 10.608429 11.573046 32 H 7.361579 6.749559 5.444197 4.592654 3.649546 33 H 7.420133 7.277080 2.763052 4.940172 4.602361 34 H 3.020345 2.591756 4.487403 2.427917 2.779497 35 H 6.252637 2.667392 4.491046 6.024618 6.344374 36 H 3.734306 5.612577 3.021921 3.326653 4.056543 37 H 2.446132 6.592924 8.083355 5.293962 6.157518 38 H 4.432941 8.168796 9.356857 7.229676 8.159554 39 H 6.777875 9.927535 11.056976 9.500633 10.452827 40 H 7.123312 8.913601 8.831033 9.050153 9.980681 41 H 4.919710 6.874069 6.560278 6.602130 7.520918 42 H 5.273510 6.506829 2.257980 3.352411 3.524454 43 H 4.701534 6.969027 3.831067 2.598251 2.702389 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179794 6.620289 6.150426 0.000000 10 N 15.675322 14.237302 13.681897 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408456 12 C 1.322811 2.200085 1.340435 7.192821 14.600904 13 C 3.609778 2.432694 1.452947 4.913503 12.373315 14 C 4.480030 2.870682 2.438154 3.779272 11.382430 15 C 4.920207 3.733279 3.284909 3.583778 10.937174 16 C 5.540583 4.214369 4.201188 3.987099 11.053306 17 C 6.129953 5.168347 5.137744 4.764569 11.237327 18 C 6.401286 5.841183 5.510310 5.019182 11.067989 19 C 5.660067 5.353052 4.748573 4.984190 11.299097 20 C 4.759449 4.262501 3.534949 4.476949 11.385010 21 C 5.776296 4.330841 3.759663 2.408744 9.954527 22 C 7.082726 5.393568 5.046729 1.301571 8.877423 23 C 9.192677 7.256217 7.183625 2.307075 7.767972 24 C 9.298499 7.566934 7.257404 1.377009 6.865712 25 C 10.624841 8.980264 8.586811 2.459437 5.389942 26 C 11.804057 10.040032 9.744987 3.737117 4.831753 27 C 13.037228 11.342110 10.982276 4.876707 3.509237 28 C 13.209745 11.690753 11.193882 5.074623 2.595205 29 C 12.175858 10.803575 10.209445 4.229433 3.510142 30 C 10.849857 9.430173 8.869377 2.845907 4.832852 31 C 14.567792 13.096799 12.564548 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560900 16.157614 33 H 2.150605 3.228113 2.128866 7.340349 14.523649 34 H 5.852011 4.199254 4.459648 4.091587 11.162804 35 H 7.436387 6.922630 6.593579 5.452701 10.782544 36 H 6.025198 4.877270 4.034289 2.572550 9.729382 37 H 10.053633 8.034614 8.076669 3.349953 7.730834 38 H 11.848682 9.954043 9.787917 4.091142 5.633081 39 H 13.947634 12.179435 11.880913 5.839061 3.491421 40 H 12.490690 11.277781 10.588500 4.862314 3.493120 41 H 10.072691 8.805420 8.150396 2.479534 5.649043 42 H 3.933691 3.307774 2.068832 4.963546 12.162948 43 H 4.155324 2.793127 2.085135 5.137893 12.490892 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056006 3.614081 1.517783 0.000000 15 C 4.654853 4.120622 2.693073 1.573478 0.000000 16 C 5.038190 5.037464 3.893089 2.590238 1.478392 17 C 5.759790 5.733848 4.989418 3.827471 2.450419 18 C 6.331683 5.873815 5.309212 4.374399 2.812933 19 C 5.818017 4.965168 4.518236 3.898672 2.437181 20 C 4.878548 3.906472 3.186190 2.687682 1.468869 21 C 5.475391 4.790908 2.598834 1.468530 1.585098 22 C 6.609712 6.175653 3.886448 2.620481 2.680350 23 C 8.506554 8.407131 6.088697 4.793842 4.887822 24 C 8.795545 8.379669 6.047583 4.835642 4.717451 25 C 10.194085 9.650831 7.331273 6.190362 5.944769 26 C 11.282933 10.868210 8.495770 7.333907 7.184832 27 C 12.573553 12.061112 9.705413 8.585062 8.351772 28 C 12.879494 12.170500 9.899577 8.852739 8.472469 29 C 11.946567 11.104266 8.927278 7.939528 7.458264 30 C 10.582907 9.801024 7.599485 6.570236 6.128385 31 C 14.275233 13.507078 11.260949 10.247771 9.827301 32 H 1.080222 3.136797 4.463228 4.872366 5.422561 33 H 3.150749 1.079561 2.876238 4.063180 4.429515 34 H 5.114294 5.456711 4.160450 2.759037 2.218837 35 H 7.388898 6.923177 6.350475 5.378568 3.808661 36 H 5.948080 4.887852 2.756670 2.177050 2.211846 37 H 9.280632 9.331249 7.031293 5.734903 5.865356 38 H 11.217271 10.980706 8.581509 7.387983 7.381966 39 H 13.426791 12.996855 10.610768 9.476783 9.301058 40 H 12.369685 11.384688 9.321327 8.419795 7.838560 41 H 9.905304 8.995757 6.904422 5.948987 5.399706 42 H 4.146002 2.666483 1.086265 2.176918 2.909633 43 H 3.904388 3.175233 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639434 3.736326 4.063111 3.647046 2.644790 22 C 3.099928 4.140119 4.651120 4.587264 3.859703 23 C 4.749010 5.598101 6.322294 6.625520 6.125570 24 C 4.816338 5.540978 5.958137 6.140086 5.726270 25 C 6.051671 6.590528 6.814235 7.020220 6.768555 26 C 7.167259 7.706653 8.040070 8.342158 8.096237 27 C 8.355343 8.782897 8.981254 9.285602 9.141807 28 C 8.586445 8.895712 8.866583 9.092090 9.055709 29 C 7.689912 7.958270 7.780348 7.903486 7.898073 30 C 6.382035 6.755444 6.678005 6.777906 6.667323 31 C 9.942707 10.175579 10.060909 10.290317 10.328285 32 H 5.565085 6.211111 6.910002 6.552802 5.720072 33 H 5.519520 6.128487 6.022465 4.935697 3.927291 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389708 4.380091 3.703764 2.710572 37 H 5.578368 6.372515 7.184027 7.592901 7.136258 38 H 7.267368 7.897202 8.411183 8.766373 8.440124 39 H 9.239963 9.677518 9.946960 10.301773 10.149778 40 H 8.149507 8.314437 7.949854 7.997574 8.087886 41 H 5.790852 6.124769 5.892679 5.867789 5.777422 42 H 4.306613 5.248780 5.273358 4.272656 2.967531 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491334 5.521348 4.950597 3.765263 2.421938 30 C 5.131745 4.136490 3.768436 2.486132 1.399973 31 C 8.829006 7.727454 6.621138 5.705849 4.230074 32 H 6.300763 7.323045 9.049690 9.458543 10.885548 33 H 5.007831 6.460115 8.795750 8.607183 9.783353 34 H 2.958767 3.073028 4.309334 4.679919 6.007690 35 H 4.901605 5.297822 6.721014 6.270072 6.935903 36 H 1.085128 2.129156 4.479519 3.911479 4.949060 37 H 4.931959 3.482944 1.080086 2.211125 2.943510 38 H 6.288575 4.840790 2.737955 2.738087 2.162528 39 H 8.220290 6.865580 5.071768 4.653484 3.404588 40 H 6.952177 6.157072 5.889967 4.632744 3.404698 41 H 4.482508 3.743046 4.034689 2.678467 2.147337 42 H 2.758339 4.153780 6.486900 6.217218 7.368751 43 H 3.079319 4.114851 6.092303 6.150185 7.437992 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916815 13.233456 13.607445 12.724205 11.350958 33 H 11.054325 12.178774 12.173423 11.038278 9.790380 34 H 6.978899 8.239951 8.644953 7.892788 6.566253 35 H 8.115227 8.935464 8.728573 7.652075 6.682360 36 H 6.252248 7.321423 7.322274 6.251608 4.964217 37 H 2.923185 4.253366 5.283252 5.303827 4.304286 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610640 9.731574 9.776931 8.708667 7.441619 43 H 8.506154 9.732165 10.013839 9.130667 7.814680 31 32 33 34 35 31 C 0.000000 32 H 15.015948 0.000000 33 H 13.462108 4.166288 0.000000 34 H 10.032629 5.508596 6.080833 0.000000 35 H 9.832956 7.932008 7.018370 4.190830 0.000000 36 H 8.640094 6.871129 4.871148 3.968229 5.152912 37 H 6.623096 9.745345 9.773912 5.012572 7.523098 38 H 4.583197 11.782324 11.260471 6.919311 8.556563 39 H 2.675308 14.049693 13.150998 9.044140 9.888491 40 H 2.676166 13.188665 11.224757 8.475770 7.744390 41 H 4.596527 10.717825 8.918625 6.129808 5.927971 42 H 11.084922 5.195144 2.573225 4.783074 6.261052 43 H 11.377296 4.811191 3.529851 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590239 2.280103 0.000000 39 H 8.311046 4.707121 2.454275 0.000000 40 H 6.582368 6.321492 4.956177 4.302434 0.000000 41 H 4.185650 4.775812 4.295743 4.955199 2.475998 42 H 2.492354 7.493156 8.823838 10.686762 8.987101 43 H 3.221966 6.970018 8.510242 10.583709 9.587287 41 42 43 41 H 0.000000 42 H 6.647875 0.000000 43 H 7.215517 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252942 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3147963834 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2806653999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000014 0.000019 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1872 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3234 3108. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001648 -0.000000299 0.000000130 2 9 -0.000000190 -0.000002506 -0.000000168 3 9 -0.000001313 0.000001155 -0.000000040 4 8 0.000001469 0.000000511 0.000000143 5 1 0.000001691 0.000000652 0.000000163 6 7 0.000000402 0.000001942 0.000000107 7 7 0.000001278 0.000001401 0.000000229 8 7 0.000000558 0.000001837 0.000000046 9 7 0.000000053 0.000000002 0.000000062 10 7 -0.000001753 -0.000001503 -0.000000240 11 6 0.000001252 0.000001410 0.000000208 12 6 0.000000011 0.000002120 0.000000222 13 6 0.000000438 0.000001867 0.000000192 14 6 0.000000659 0.000001166 0.000000088 15 6 -0.000000265 -0.000000188 0.000000023 16 6 0.000000191 -0.000000888 -0.000000051 17 6 -0.000000417 -0.000001565 -0.000000189 18 6 -0.000001590 -0.000001363 -0.000000247 19 6 -0.000001892 -0.000000473 -0.000000155 20 6 -0.000001129 0.000000259 -0.000000023 21 6 -0.000000077 0.000000666 0.000000054 22 6 0.000000559 0.000000160 0.000000012 23 6 0.000001377 -0.000000720 0.000000080 24 6 0.000000501 -0.000000498 -0.000000015 25 6 0.000000035 -0.000000719 -0.000000045 26 6 0.000000579 -0.000001056 -0.000000022 27 6 0.000000108 -0.000001280 -0.000000097 28 6 -0.000000896 -0.000001080 -0.000000145 29 6 -0.000001411 -0.000000754 -0.000000130 30 6 -0.000000968 -0.000000552 -0.000000119 31 6 -0.000001308 -0.000001338 -0.000000173 32 1 0.000001699 0.000001131 0.000000200 33 1 -0.000000674 0.000002504 0.000000112 34 1 0.000000900 -0.000001020 -0.000000017 35 1 -0.000001935 -0.000002027 -0.000000241 36 1 -0.000000524 0.000001152 0.000000026 37 1 0.000001972 -0.000001078 0.000000048 38 1 0.000001307 -0.000001097 0.000000007 39 1 0.000000508 -0.000001501 -0.000000080 40 1 -0.000002173 -0.000000684 -0.000000198 41 1 -0.000001361 -0.000000301 -0.000000106 42 1 -0.000000285 0.000002165 0.000000122 43 1 0.000000964 0.000002392 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002506 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000037 Search for a local minimum. Step number 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= -5.73D-11 DEPred=-1.58D-11 R= 3.64D+00 Trust test= 3.64D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-3.03957239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685446D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 0.00000 0.00000 2.02659 A27 2.16561 -0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 -0.00000 0.00000 0.00000 0.00000 2.13130 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12272 -0.00000 0.00000 0.00000 0.00000 3.12272 D5 -0.84998 -0.00000 0.00000 -0.00001 -0.00001 -0.84999 D6 1.68291 0.00000 0.00000 -0.00001 -0.00001 1.68290 D7 2.90550 -0.00000 0.00000 -0.00001 -0.00001 2.90549 D8 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00710 D11 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D13 3.11875 0.00000 0.00000 0.00000 0.00000 3.11875 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D19 0.01826 -0.00000 0.00000 -0.00000 -0.00000 0.01825 D20 -0.84111 0.00000 0.00000 0.00001 0.00001 -0.84110 D21 -2.99361 -0.00000 0.00000 0.00001 0.00001 -2.99360 D22 1.21645 0.00000 0.00000 0.00001 0.00001 1.21646 D23 2.27304 0.00000 0.00000 0.00002 0.00002 2.27306 D24 0.12054 0.00000 0.00000 0.00002 0.00002 0.12056 D25 -1.95258 0.00000 0.00000 0.00002 0.00002 -1.95256 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13094 -0.00000 0.00000 -0.00001 -0.00001 -3.13095 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D30 1.17440 -0.00000 0.00000 0.00000 0.00000 1.17441 D31 -1.31616 0.00000 0.00000 0.00000 0.00000 -1.31616 D32 -2.62173 -0.00000 0.00000 0.00000 0.00000 -2.62172 D33 -2.99869 0.00000 0.00000 0.00000 0.00000 -2.99869 D34 0.79393 0.00000 0.00000 0.00000 0.00000 0.79394 D35 -0.51163 -0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 0.00000 0.00000 0.00000 0.00000 -0.90097 D37 2.89165 0.00000 0.00000 0.00000 0.00000 2.89166 D38 1.58608 -0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03361 -0.00000 0.00000 -0.00000 -0.00000 -0.03362 D40 -2.58405 0.00000 0.00000 -0.00000 -0.00000 -2.58405 D41 2.44632 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0.00000 0.00000 -0.22920 D60 -2.56898 -0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69895 D73 2.78065 -0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 -0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06325 -0.00000 0.00000 -0.00003 -0.00003 -0.06328 D76 3.06194 -0.00000 0.00000 -0.00003 -0.00003 3.06192 D77 1.27095 -0.00000 0.00000 -0.00003 -0.00003 1.27092 D78 -1.88704 -0.00000 0.00000 -0.00003 -0.00003 -1.88707 D79 -2.67954 -0.00000 0.00000 -0.00003 -0.00003 -2.67957 D80 0.44566 -0.00000 0.00000 -0.00003 -0.00003 0.44563 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 0.00000 0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95346 -0.00000 0.00000 -0.00003 -0.00003 -2.95349 D86 0.18854 -0.00000 0.00000 -0.00003 -0.00003 0.18851 D87 0.19847 -0.00000 0.00000 -0.00003 -0.00003 0.19844 D88 -2.94272 -0.00000 0.00000 -0.00003 -0.00003 -2.94275 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02158 -0.00000 0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 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 0.000037 0.000004 NO Predicted change in Energy=-1.645127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708040 5.250770 7.303182 2 9 0 -1.091596 8.017429 3.885123 3 9 0 3.926304 9.708388 4.030380 4 8 0 3.114445 5.636643 4.849347 5 1 0 3.289064 5.419102 3.912015 6 7 0 5.231372 7.470079 0.931308 7 7 0 4.367664 6.040625 2.442243 8 7 0 4.965574 7.083332 3.067008 9 7 0 2.060507 7.508361 8.471418 10 7 0 -0.517356 9.401911 15.385927 11 6 0 4.551035 6.321897 1.164622 12 6 0 5.469509 7.922556 2.151301 13 6 0 4.957399 7.164379 4.517669 14 6 0 3.556729 6.923842 5.050519 15 6 0 2.444201 8.031708 4.946868 16 6 0 1.085417 7.559525 4.605703 17 6 0 0.142477 8.435575 4.209633 18 6 0 0.383048 9.854993 4.363883 19 6 0 1.672007 10.260668 4.334250 20 6 0 2.684660 9.396683 4.460451 21 6 0 3.107265 7.546343 6.302341 22 6 0 2.326234 6.878742 7.363693 23 6 0 1.051664 5.472471 8.871399 24 6 0 1.337723 6.723963 9.342313 25 6 0 0.940411 7.282706 10.649329 26 6 0 0.404748 6.470882 11.657036 27 6 0 0.025965 7.010882 12.875444 28 6 0 0.185266 8.382411 13.105132 29 6 0 0.725900 9.203144 12.109359 30 6 0 1.099085 8.652047 10.893570 31 6 0 -0.203288 8.946352 14.366553 32 1 0 4.181116 5.675184 0.382444 33 1 0 5.988401 8.832236 2.413380 34 1 0 0.853051 6.506309 4.692626 35 1 0 -0.451605 10.488740 4.658443 36 1 0 3.749292 8.320853 6.709080 37 1 0 0.490816 4.681464 9.347152 38 1 0 0.289788 5.404136 11.500325 39 1 0 -0.386536 6.375182 13.650468 40 1 0 0.849885 10.264913 12.289516 41 1 0 1.518215 9.281363 10.117759 42 1 0 5.348585 8.135731 4.806497 43 1 0 5.602517 6.381479 4.924290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213011 0.000000 3 F 5.958380 5.297147 0.000000 4 O 2.854501 4.928351 4.231895 0.000000 5 H 3.745395 5.093349 4.337979 0.977960 0.000000 6 N 7.611831 7.000324 4.039490 4.816004 4.106542 7 N 5.596981 5.982739 4.021127 2.743703 1.926110 8 N 5.649334 6.183135 2.983134 2.948952 2.508861 9 N 2.566267 5.588292 5.295672 4.211118 5.163575 10 N 9.354953 11.598063 12.197889 11.763790 12.728011 11 C 6.849222 6.489625 4.480087 4.013797 3.155278 12 C 6.915848 6.786990 3.016889 4.248668 3.757890 13 C 4.688210 6.141511 2.787937 2.416706 2.489207 14 C 3.360255 4.915384 2.988472 1.375851 1.905801 15 C 3.718570 3.691797 2.418230 2.488990 2.934353 16 C 3.604774 2.338439 3.608220 2.806028 3.149393 17 C 4.707867 1.342792 3.996190 4.132293 4.369061 18 C 5.620849 2.404252 3.561935 5.048829 5.322241 19 C 5.823653 3.587665 2.340770 4.871094 5.121906 20 C 5.120888 4.061213 1.350482 3.804452 4.060448 21 C 2.868653 4.867782 3.241461 2.399624 3.204975 22 C 1.742446 5.007856 4.655975 2.913078 3.869324 23 C 1.714434 5.994441 7.045709 4.523153 5.440982 24 C 2.542733 6.111921 6.619983 4.952348 5.915955 25 C 3.989325 7.100940 7.655715 6.409035 7.374319 26 C 4.705666 8.064335 9.002705 7.374486 8.331319 27 C 6.080911 9.115260 10.036152 8.708931 9.670813 28 C 6.766730 9.315157 9.904782 9.180267 10.145351 29 C 6.299619 8.505720 8.704468 8.434029 9.385373 30 C 4.983011 7.370221 7.497493 7.048898 7.999377 31 C 8.197665 10.559942 11.156644 10.608428 11.573045 32 H 7.361579 6.749545 5.444181 4.592657 3.649550 33 H 7.420144 7.277107 2.763073 4.940179 4.602370 34 H 3.020329 2.591755 4.487401 2.427917 2.779484 35 H 6.252602 2.667394 4.491046 6.024616 6.344367 36 H 3.734311 5.612575 3.021924 3.326654 4.056543 37 H 2.446132 6.592910 8.083354 5.293963 6.157517 38 H 4.432941 8.168771 9.356864 7.229678 8.159554 39 H 6.777875 9.927540 11.056986 9.500633 10.452826 40 H 7.123313 8.913718 8.831047 9.050151 9.980681 41 H 4.919711 6.874184 6.560292 6.602128 7.520919 42 H 5.273519 6.506831 2.257984 3.352411 3.524457 43 H 4.701551 6.969027 3.831069 2.598249 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179799 6.620285 6.150424 0.000000 10 N 15.675327 14.237297 13.681890 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408459 12 C 1.322811 2.200085 1.340435 7.192825 14.600903 13 C 3.609779 2.432694 1.452947 4.913496 12.373299 14 C 4.480034 2.870677 2.438155 3.779272 11.382428 15 C 4.920211 3.733265 3.284907 3.583792 10.937195 16 C 5.540589 4.214352 4.201186 3.987125 11.053348 17 C 6.129964 5.168332 5.137744 4.764596 11.237381 18 C 6.401300 5.841170 5.510312 5.019202 11.068038 19 C 5.660078 5.353038 4.748573 4.984204 11.299131 20 C 4.759454 4.262486 3.534947 4.476961 11.385033 21 C 5.776300 4.330836 3.759664 2.408743 9.954525 22 C 7.082732 5.393565 5.046729 1.301571 8.877423 23 C 9.192684 7.256217 7.183628 2.307075 7.767974 24 C 9.298505 7.566932 7.257403 1.377009 6.865712 25 C 10.624848 8.980260 8.586808 2.459437 5.389943 26 C 11.804065 10.040032 9.744990 3.737120 4.831753 27 C 13.037236 11.342108 10.982277 4.876709 3.509238 28 C 13.209751 11.690748 11.193877 5.074622 2.595205 29 C 12.175862 10.803569 10.209435 4.229430 3.510141 30 C 10.849862 9.430167 8.869367 2.845903 4.832852 31 C 14.567798 13.096794 12.564542 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157619 33 H 2.150605 3.228112 2.128866 7.340355 14.523649 34 H 5.852013 4.199236 4.459645 4.091617 11.162851 35 H 7.436403 6.922616 6.593580 5.452718 10.782599 36 H 6.025200 4.877266 4.034290 2.572542 9.729370 37 H 10.053640 8.034615 8.076673 3.349953 7.730837 38 H 11.848691 9.954046 9.787926 4.091147 5.633081 39 H 13.947642 12.179435 11.880916 5.839064 3.491422 40 H 12.490693 11.277772 10.588485 4.862310 3.493120 41 H 10.072694 8.805412 8.150382 2.479527 5.649042 42 H 3.933690 3.307774 2.068831 4.963537 12.162929 43 H 4.155322 2.793134 2.085135 5.137881 12.490865 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614086 1.517783 0.000000 15 C 4.654846 4.120631 2.693072 1.573476 0.000000 16 C 5.038181 5.037474 3.893089 2.590239 1.478392 17 C 5.759784 5.733863 4.989419 3.827471 2.450420 18 C 6.331678 5.873834 5.309213 4.374398 2.812933 19 C 5.818011 4.965184 4.518235 3.898669 2.437180 20 C 4.878540 3.906483 3.186189 2.687680 1.468870 21 C 5.475390 4.790914 2.598835 1.468531 1.585098 22 C 6.609712 6.175658 3.886447 2.620482 2.680352 23 C 8.506558 8.407138 6.088701 4.793845 4.887820 24 C 8.795548 8.379674 6.047579 4.835642 4.717460 25 C 10.194088 9.650835 7.331265 6.190362 5.944783 26 C 11.282936 10.868218 8.495772 7.333910 7.184838 27 C 12.573556 12.061118 9.705411 8.585064 8.351782 28 C 12.879496 12.170501 9.899564 8.852738 8.472487 29 C 11.946569 11.104263 8.927256 7.939524 7.458290 30 C 10.582910 9.801021 7.599464 6.570232 6.128410 31 C 14.275235 13.507078 11.260934 10.247769 9.827321 32 H 1.080222 3.136796 4.463228 4.872364 5.422550 33 H 3.150749 1.079561 2.876238 4.063188 4.429532 34 H 5.114284 5.456718 4.160450 2.759039 2.218837 35 H 7.388895 6.923197 6.350474 5.378564 3.808659 36 H 5.948078 4.887856 2.756672 2.177050 2.211845 37 H 9.280636 9.331256 7.031297 5.734906 5.865351 38 H 11.217275 10.980719 8.581522 7.387990 7.381966 39 H 13.426794 12.996863 10.610772 9.476786 9.301064 40 H 12.369687 11.384681 9.321297 8.419788 7.838592 41 H 9.905306 8.995751 6.904391 5.948980 5.399740 42 H 4.146002 2.666482 1.086265 2.176917 2.909634 43 H 3.904391 3.175228 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736325 4.063107 3.647040 2.644789 22 C 3.099936 4.140123 4.651119 4.587261 3.859703 23 C 4.749009 5.598094 6.322281 6.625509 6.125567 24 C 4.816357 5.540995 5.958147 6.140092 5.726277 25 C 6.051699 6.590560 6.814260 7.020236 6.768568 26 C 7.167270 7.706661 8.040072 8.342160 8.096243 27 C 8.355361 8.782915 8.981266 9.285611 9.141817 28 C 8.586483 8.895760 8.866625 9.092118 9.055728 29 C 7.689966 7.958342 7.780415 7.903531 7.898101 30 C 6.382088 6.755514 6.678068 6.777948 6.667349 31 C 9.942748 10.175631 10.060956 10.290349 10.328306 32 H 5.565071 6.211098 6.909991 6.552790 5.720059 33 H 5.519540 6.128514 6.022497 4.935728 3.927315 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308400 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389705 4.380084 3.703757 2.710569 37 H 5.578362 6.372503 7.184009 7.592886 7.136252 38 H 7.267361 7.897183 8.411161 8.766360 8.440122 39 H 9.239971 9.677522 9.946959 10.301772 10.149784 40 H 8.149575 8.314530 7.949945 7.997635 8.087922 41 H 5.790924 6.124864 5.892771 5.867850 5.777458 42 H 4.306615 5.248782 5.273360 4.272657 2.967532 43 H 4.679047 5.877251 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093684 4.721362 3.029043 2.508473 1.400524 27 C 7.279204 5.973951 4.410345 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794739 29 C 6.491329 5.521346 4.950599 3.765263 2.421938 30 C 5.131740 4.136488 3.768438 2.486132 1.399974 31 C 8.829004 7.727454 6.621139 5.705849 4.230074 32 H 6.300759 7.323045 9.049691 9.458545 10.885551 33 H 5.007841 6.460124 8.795759 8.607190 9.783358 34 H 2.958772 3.073040 4.309340 4.679944 6.007723 35 H 4.901597 5.297816 6.720994 6.270078 6.935926 36 H 1.085128 2.129154 4.479520 3.911475 4.949053 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288582 4.840795 2.737951 2.738088 2.162528 39 H 8.220294 6.865583 5.071766 4.653484 3.404588 40 H 6.952169 6.157069 5.889970 4.632744 3.404698 41 H 4.482498 3.743042 4.034692 2.678468 2.147337 42 H 2.758340 4.153779 6.486903 6.217213 7.368741 43 H 3.079320 4.114850 6.092308 6.150178 7.437978 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916817 13.233458 13.607450 12.724212 11.350964 33 H 11.054336 12.178782 12.173424 11.038274 9.790377 34 H 6.978915 8.239975 8.644996 7.892846 6.566310 35 H 8.115222 8.935473 8.728618 7.652152 6.682431 36 H 6.252251 7.321423 7.322264 6.251588 4.964196 37 H 2.923181 4.253365 5.283255 5.303833 4.304292 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610641 9.731571 9.776915 8.708639 7.441592 43 H 8.506155 9.732160 10.013816 9.130630 7.814645 31 32 33 34 35 31 C 0.000000 32 H 15.015953 0.000000 33 H 13.462109 4.166288 0.000000 34 H 10.032674 5.508580 6.080848 0.000000 35 H 9.833007 7.931998 7.018403 4.190829 0.000000 36 H 8.640083 6.871126 4.871156 3.968233 5.152900 37 H 6.623099 9.745347 9.773921 5.012573 7.523071 38 H 4.583196 11.782325 11.260489 6.919308 8.556530 39 H 2.675308 14.049694 13.151010 9.044153 9.888483 40 H 2.676166 13.188672 11.224747 8.475840 7.744498 41 H 4.596527 10.717832 8.918617 6.129881 5.928076 42 H 11.084903 5.195143 2.573225 4.783075 6.261052 43 H 11.377270 4.811195 3.529841 4.756750 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590253 2.280092 0.000000 39 H 8.311051 4.707117 2.454274 0.000000 40 H 6.582339 6.321499 4.956177 4.302434 0.000000 41 H 4.185615 4.775820 4.295743 4.955198 2.475997 42 H 2.492355 7.493159 8.823852 10.686766 8.987062 43 H 3.221970 6.970025 8.510260 10.583712 9.587237 41 42 43 41 H 0.000000 42 H 6.647835 0.000000 43 H 7.215467 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252934 0.0642912 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3141936890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2800627199 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000015 -0.000020 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2005. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2859 1718. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2005. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1992 750. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001683 -0.000000324 0.000000060 2 9 -0.000000123 -0.000002491 -0.000000200 3 9 -0.000001449 0.000001098 -0.000000002 4 8 0.000001555 0.000000666 0.000000144 5 1 0.000001742 0.000000665 0.000000169 6 7 0.000000371 0.000001882 0.000000211 7 7 0.000001406 0.000001325 0.000000142 8 7 0.000000560 0.000001824 0.000000293 9 7 -0.000000102 0.000000005 -0.000000074 10 7 -0.000001707 -0.000001512 -0.000000212 11 6 0.000001143 0.000001450 0.000000163 12 6 -0.000000018 0.000002166 0.000000072 13 6 0.000000408 0.000001927 0.000000128 14 6 0.000000458 0.000000630 0.000000119 15 6 -0.000000166 0.000000415 -0.000000043 16 6 0.000000077 -0.000000896 -0.000000051 17 6 -0.000000536 -0.000001627 -0.000000099 18 6 -0.000001418 -0.000001456 -0.000000160 19 6 -0.000001706 -0.000000493 -0.000000166 20 6 -0.000001241 0.000000243 -0.000000099 21 6 0.000000223 0.000000632 0.000000048 22 6 0.000000410 0.000000126 0.000000080 23 6 0.000001490 -0.000000683 0.000000017 24 6 0.000000497 -0.000000447 0.000000023 25 6 0.000000033 -0.000000665 -0.000000048 26 6 0.000000557 -0.000000998 -0.000000047 27 6 0.000000128 -0.000001197 -0.000000057 28 6 -0.000000866 -0.000001153 -0.000000136 29 6 -0.000001438 -0.000000797 -0.000000174 30 6 -0.000000960 -0.000000591 -0.000000094 31 6 -0.000001399 -0.000001322 -0.000000194 32 1 0.000001714 0.000001122 0.000000193 33 1 -0.000000668 0.000002560 0.000000148 34 1 0.000000883 -0.000001094 -0.000000006 35 1 -0.000002020 -0.000001970 -0.000000311 36 1 -0.000000508 0.000001111 0.000000062 37 1 0.000001976 -0.000001090 0.000000077 38 1 0.000001381 -0.000001144 0.000000025 39 1 0.000000566 -0.000001498 -0.000000053 40 1 -0.000002223 -0.000000670 -0.000000202 41 1 -0.000001400 -0.000000307 -0.000000130 42 1 -0.000000293 0.000002216 0.000000142 43 1 0.000000978 0.000002363 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002560 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000037 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= 4.32D-11 DEPred=-1.65D-11 R=-2.63D+00 Trust test=-2.63D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-3.07798212D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79410 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 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2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 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-2.58405 D41 2.44632 0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10411 -0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07995 0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 -0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 0.00001 0.00001 -2.88747 D48 0.27080 -0.00000 0.00000 0.00001 0.00001 0.27081 D49 -0.26608 0.00000 0.00000 0.00000 0.00000 -0.26607 D50 2.89220 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 0.00000 0.00000 0.00001 0.00001 2.29320 D52 -0.83171 0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04287 0.00000 0.00000 -0.00001 -0.00001 0.04287 D54 3.07869 0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52965 0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 0.00000 0.00000 -0.00001 -0.00001 0.50617 D57 1.20082 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04655 -0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22920 0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69895 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06328 0.00000 0.00000 0.00003 0.00003 -0.06325 D76 3.06192 0.00000 0.00000 0.00003 0.00003 3.06195 D77 1.27092 0.00000 0.00000 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3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.676669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708075 5.250753 7.303193 2 9 0 -1.091588 8.017475 3.885162 3 9 0 3.926332 9.708384 4.030398 4 8 0 3.114434 5.636641 4.849337 5 1 0 3.289053 5.419100 3.912005 6 7 0 5.231338 7.470078 0.931295 7 7 0 4.367654 6.040612 2.442232 8 7 0 4.965565 7.083319 3.066996 9 7 0 2.060512 7.508356 8.471415 10 7 0 -0.517404 9.401920 15.385902 11 6 0 4.551009 6.321891 1.164610 12 6 0 5.469485 7.922550 2.151288 13 6 0 4.957402 7.164359 4.517657 14 6 0 3.556733 6.923833 5.050516 15 6 0 2.444216 8.031714 4.946883 16 6 0 1.085424 7.559547 4.605728 17 6 0 0.142492 8.435607 4.209665 18 6 0 0.383079 9.855022 4.363915 19 6 0 1.672042 10.260685 4.334276 20 6 0 2.684685 9.396688 4.460471 21 6 0 3.107286 7.546331 6.302345 22 6 0 2.326252 6.878731 7.363697 23 6 0 1.051692 5.472457 8.871407 24 6 0 1.337734 6.723956 9.342313 25 6 0 0.940409 7.282703 10.649323 26 6 0 0.404788 6.470872 11.657048 27 6 0 0.025994 7.010875 12.875450 28 6 0 0.185239 8.382415 13.105115 29 6 0 0.725831 9.203154 12.109326 30 6 0 1.099029 8.652054 10.893542 31 6 0 -0.203327 8.946359 14.366532 32 1 0 4.181086 5.675180 0.382433 33 1 0 5.988375 8.832232 2.413366 34 1 0 0.853048 6.506333 4.692651 35 1 0 -0.451567 10.488778 4.658477 36 1 0 3.749327 8.320829 6.709086 37 1 0 0.490849 4.681448 9.347164 38 1 0 0.289875 5.404118 11.500354 39 1 0 -0.386473 6.375171 13.650488 40 1 0 0.849774 10.264932 12.289465 41 1 0 1.518128 9.281375 10.117718 42 1 0 5.348599 8.135706 4.806487 43 1 0 5.602515 6.381452 4.924269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213042 0.000000 3 F 5.958383 5.297149 0.000000 4 O 2.854499 4.928349 4.231895 0.000000 5 H 3.745396 5.093357 4.337983 0.977960 0.000000 6 N 7.611825 7.000312 4.039492 4.815997 4.106533 7 N 5.596979 5.982755 4.021142 2.743703 1.926107 8 N 5.649328 6.183134 2.983139 2.948950 2.508856 9 N 2.566267 5.588260 5.295663 4.211119 5.163577 10 N 9.354952 11.597991 12.197876 11.763791 12.728011 11 C 6.849220 6.489631 4.480100 4.013792 3.155272 12 C 6.915840 6.786974 3.016882 4.248661 3.757882 13 C 4.688200 6.141509 2.787936 2.416706 2.489203 14 C 3.360251 4.915383 2.988473 1.375851 1.905802 15 C 3.718582 3.691797 2.418229 2.488992 2.934361 16 C 3.604795 2.338439 3.608221 2.806028 3.149403 17 C 4.707894 1.342792 3.996191 4.132291 4.369069 18 C 5.620878 2.404251 3.561935 5.048829 5.322247 19 C 5.823675 3.587666 2.340769 4.871095 5.121912 20 C 5.120900 4.061213 1.350483 3.804452 4.060453 21 C 2.868652 4.867782 3.241459 2.399625 3.204976 22 C 1.742446 5.007851 4.655972 2.913078 3.869326 23 C 1.714434 5.994448 7.045708 4.523152 5.440983 24 C 2.542733 6.111898 6.619977 4.952348 5.915956 25 C 3.989325 7.100900 7.655706 6.409036 7.374320 26 C 4.705666 8.064325 9.002696 7.374486 8.331320 27 C 6.080911 9.115235 10.036142 8.708931 9.670814 28 C 6.766730 9.315095 9.904770 9.180268 10.145352 29 C 6.299618 8.505628 8.704455 8.434031 9.385373 30 C 4.983010 7.370134 7.497480 7.048899 7.999378 31 C 8.197665 10.559874 11.156631 10.608429 11.573046 32 H 7.361579 6.749559 5.444197 4.592654 3.649545 33 H 7.420133 7.277079 2.763052 4.940172 4.602361 34 H 3.020345 2.591756 4.487403 2.427917 2.779497 35 H 6.252638 2.667392 4.491046 6.024618 6.344374 36 H 3.734306 5.612577 3.021921 3.326653 4.056543 37 H 2.446132 6.592924 8.083355 5.293962 6.157518 38 H 4.432941 8.168796 9.356856 7.229676 8.159554 39 H 6.777875 9.927534 11.056976 9.500633 10.452827 40 H 7.123312 8.913599 8.831033 9.050153 9.980681 41 H 4.919710 6.874068 6.560278 6.602130 7.520918 42 H 5.273510 6.506829 2.257980 3.352411 3.524454 43 H 4.701534 6.969027 3.831067 2.598251 2.702389 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179794 6.620289 6.150426 0.000000 10 N 15.675322 14.237302 13.681897 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408456 12 C 1.322811 2.200085 1.340435 7.192821 14.600904 13 C 3.609778 2.432694 1.452947 4.913503 12.373315 14 C 4.480030 2.870682 2.438154 3.779272 11.382430 15 C 4.920207 3.733279 3.284910 3.583778 10.937174 16 C 5.540583 4.214369 4.201188 3.987099 11.053305 17 C 6.129953 5.168348 5.137744 4.764568 11.237326 18 C 6.401286 5.841184 5.510310 5.019181 11.067988 19 C 5.660067 5.353052 4.748573 4.984189 11.299097 20 C 4.759449 4.262501 3.534949 4.476948 11.385010 21 C 5.776295 4.330841 3.759663 2.408744 9.954527 22 C 7.082726 5.393568 5.046729 1.301571 8.877423 23 C 9.192677 7.256217 7.183625 2.307075 7.767972 24 C 9.298499 7.566934 7.257404 1.377009 6.865712 25 C 10.624841 8.980264 8.586811 2.459437 5.389943 26 C 11.804057 10.040032 9.744987 3.737117 4.831753 27 C 13.037228 11.342110 10.982276 4.876707 3.509237 28 C 13.209745 11.690753 11.193883 5.074623 2.595205 29 C 12.175858 10.803575 10.209445 4.229433 3.510142 30 C 10.849857 9.430173 8.869377 2.845907 4.832852 31 C 14.567792 13.096799 12.564548 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560900 16.157614 33 H 2.150605 3.228113 2.128866 7.340349 14.523649 34 H 5.852011 4.199254 4.459648 4.091587 11.162804 35 H 7.436387 6.922630 6.593579 5.452701 10.782543 36 H 6.025198 4.877270 4.034289 2.572550 9.729382 37 H 10.053633 8.034614 8.076669 3.349953 7.730834 38 H 11.848681 9.954043 9.787917 4.091142 5.633081 39 H 13.947634 12.179435 11.880913 5.839061 3.491421 40 H 12.490690 11.277781 10.588500 4.862314 3.493120 41 H 10.072691 8.805420 8.150396 2.479534 5.649043 42 H 3.933691 3.307774 2.068832 4.963546 12.162948 43 H 4.155324 2.793127 2.085135 5.137894 12.490893 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056006 3.614081 1.517783 0.000000 15 C 4.654853 4.120622 2.693073 1.573478 0.000000 16 C 5.038190 5.037463 3.893089 2.590238 1.478392 17 C 5.759790 5.733848 4.989418 3.827471 2.450419 18 C 6.331683 5.873815 5.309212 4.374400 2.812933 19 C 5.818018 4.965167 4.518236 3.898672 2.437181 20 C 4.878548 3.906472 3.186190 2.687682 1.468869 21 C 5.475391 4.790908 2.598834 1.468530 1.585098 22 C 6.609712 6.175653 3.886448 2.620481 2.680350 23 C 8.506554 8.407131 6.088697 4.793842 4.887822 24 C 8.795545 8.379669 6.047583 4.835642 4.717451 25 C 10.194085 9.650831 7.331273 6.190362 5.944769 26 C 11.282933 10.868210 8.495770 7.333907 7.184832 27 C 12.573553 12.061112 9.705413 8.585062 8.351772 28 C 12.879494 12.170500 9.899577 8.852739 8.472468 29 C 11.946567 11.104266 8.927278 7.939528 7.458264 30 C 10.582907 9.801024 7.599485 6.570236 6.128384 31 C 14.275233 13.507078 11.260949 10.247771 9.827301 32 H 1.080222 3.136797 4.463228 4.872366 5.422562 33 H 3.150749 1.079561 2.876238 4.063180 4.429514 34 H 5.114294 5.456711 4.160450 2.759037 2.218837 35 H 7.388898 6.923177 6.350475 5.378568 3.808661 36 H 5.948080 4.887852 2.756670 2.177050 2.211846 37 H 9.280632 9.331248 7.031293 5.734903 5.865356 38 H 11.217271 10.980706 8.581509 7.387983 7.381966 39 H 13.426791 12.996855 10.610769 9.476783 9.301058 40 H 12.369685 11.384688 9.321328 8.419795 7.838560 41 H 9.905304 8.995757 6.904422 5.948987 5.399706 42 H 4.146002 2.666483 1.086265 2.176918 2.909633 43 H 3.904388 3.175233 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639434 3.736326 4.063111 3.647046 2.644790 22 C 3.099928 4.140119 4.651120 4.587264 3.859703 23 C 4.749010 5.598101 6.322294 6.625520 6.125570 24 C 4.816338 5.540977 5.958136 6.140086 5.726269 25 C 6.051670 6.590528 6.814235 7.020220 6.768554 26 C 7.167258 7.706652 8.040070 8.342158 8.096237 27 C 8.355342 8.782896 8.981253 9.285602 9.141806 28 C 8.586444 8.895711 8.866583 9.092090 9.055709 29 C 7.689911 7.958269 7.780347 7.903485 7.898072 30 C 6.382034 6.755443 6.678004 6.777905 6.667322 31 C 9.942707 10.175578 10.060908 10.290317 10.328284 32 H 5.565086 6.211112 6.910003 6.552803 5.720072 33 H 5.519520 6.128487 6.022465 4.935696 3.927291 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389708 4.380091 3.703765 2.710573 37 H 5.578368 6.372516 7.184027 7.592901 7.136258 38 H 7.267368 7.897201 8.411182 8.766373 8.440124 39 H 9.239963 9.677517 9.946960 10.301772 10.149778 40 H 8.149506 8.314435 7.949853 7.997573 8.087886 41 H 5.790851 6.124768 5.892678 5.867788 5.777421 42 H 4.306613 5.248780 5.273358 4.272656 2.967531 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491334 5.521348 4.950597 3.765263 2.421938 30 C 5.131745 4.136490 3.768436 2.486132 1.399973 31 C 8.829006 7.727454 6.621138 5.705849 4.230074 32 H 6.300763 7.323045 9.049689 9.458543 10.885548 33 H 5.007831 6.460115 8.795750 8.607183 9.783353 34 H 2.958767 3.073027 4.309334 4.679919 6.007689 35 H 4.901605 5.297822 6.721014 6.270071 6.935903 36 H 1.085128 2.129156 4.479519 3.911479 4.949060 37 H 4.931959 3.482944 1.080086 2.211125 2.943510 38 H 6.288575 4.840790 2.737955 2.738087 2.162528 39 H 8.220290 6.865580 5.071768 4.653484 3.404588 40 H 6.952177 6.157072 5.889967 4.632744 3.404698 41 H 4.482508 3.743046 4.034689 2.678467 2.147337 42 H 2.758339 4.153780 6.486900 6.217218 7.368751 43 H 3.079319 4.114851 6.092303 6.150186 7.437992 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916815 13.233456 13.607445 12.724205 11.350958 33 H 11.054325 12.178774 12.173423 11.038278 9.790380 34 H 6.978898 8.239951 8.644952 7.892787 6.566252 35 H 8.115226 8.935464 8.728572 7.652074 6.682359 36 H 6.252248 7.321423 7.322274 6.251608 4.964217 37 H 2.923185 4.253366 5.283252 5.303827 4.304286 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610640 9.731574 9.776931 8.708667 7.441619 43 H 8.506155 9.732166 10.013839 9.130667 7.814681 31 32 33 34 35 31 C 0.000000 32 H 15.015948 0.000000 33 H 13.462108 4.166288 0.000000 34 H 10.032628 5.508596 6.080833 0.000000 35 H 9.832955 7.932008 7.018370 4.190830 0.000000 36 H 8.640094 6.871129 4.871148 3.968229 5.152912 37 H 6.623096 9.745345 9.773912 5.012572 7.523098 38 H 4.583197 11.782324 11.260471 6.919311 8.556563 39 H 2.675308 14.049693 13.150998 9.044139 9.888491 40 H 2.676166 13.188665 11.224757 8.475769 7.744389 41 H 4.596527 10.717825 8.918625 6.129808 5.927969 42 H 11.084922 5.195144 2.573225 4.783074 6.261052 43 H 11.377296 4.811191 3.529851 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590239 2.280103 0.000000 39 H 8.311046 4.707121 2.454275 0.000000 40 H 6.582368 6.321492 4.956177 4.302434 0.000000 41 H 4.185650 4.775812 4.295743 4.955199 2.475998 42 H 2.492354 7.493156 8.823838 10.686762 8.987101 43 H 3.221966 6.970017 8.510242 10.583710 9.587287 41 42 43 41 H 0.000000 42 H 6.647875 0.000000 43 H 7.215517 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252942 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3148053500 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2806743664 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000015 0.000020 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1912 1854. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 3234 3108. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001647 -0.000000298 0.000000131 2 9 -0.000000192 -0.000002506 -0.000000168 3 9 -0.000001310 0.000001157 -0.000000038 4 8 0.000001468 0.000000507 0.000000144 5 1 0.000001690 0.000000653 0.000000162 6 7 0.000000403 0.000001943 0.000000105 7 7 0.000001276 0.000001402 0.000000231 8 7 0.000000558 0.000001836 0.000000041 9 7 0.000000057 0.000000002 0.000000066 10 7 -0.000001754 -0.000001503 -0.000000241 11 6 0.000001254 0.000001412 0.000000209 12 6 0.000000011 0.000002118 0.000000224 13 6 0.000000438 0.000001865 0.000000193 14 6 0.000000666 0.000001178 0.000000087 15 6 -0.000000269 -0.000000200 0.000000024 16 6 0.000000193 -0.000000887 -0.000000051 17 6 -0.000000413 -0.000001563 -0.000000190 18 6 -0.000001591 -0.000001362 -0.000000245 19 6 -0.000001893 -0.000000475 -0.000000153 20 6 -0.000001130 0.000000259 -0.000000029 21 6 -0.000000086 0.000000666 0.000000055 22 6 0.000000563 0.000000159 0.000000012 23 6 0.000001375 -0.000000721 0.000000082 24 6 0.000000501 -0.000000498 -0.000000016 25 6 0.000000035 -0.000000720 -0.000000045 26 6 0.000000580 -0.000001057 -0.000000021 27 6 0.000000108 -0.000001282 -0.000000097 28 6 -0.000000897 -0.000001079 -0.000000146 29 6 -0.000001410 -0.000000753 -0.000000129 30 6 -0.000000969 -0.000000551 -0.000000120 31 6 -0.000001307 -0.000001338 -0.000000172 32 1 0.000001699 0.000001131 0.000000200 33 1 -0.000000674 0.000002503 0.000000111 34 1 0.000000901 -0.000001019 -0.000000017 35 1 -0.000001934 -0.000002028 -0.000000241 36 1 -0.000000524 0.000001154 0.000000025 37 1 0.000001971 -0.000001078 0.000000047 38 1 0.000001307 -0.000001097 0.000000007 39 1 0.000000507 -0.000001501 -0.000000080 40 1 -0.000002172 -0.000000684 -0.000000198 41 1 -0.000001360 -0.000000301 -0.000000105 42 1 -0.000000285 0.000002165 0.000000122 43 1 0.000000964 0.000002393 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002506 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000038 Search for a local minimum. Step number 138 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -5.00D-12 DEPred=-1.68D-11 R= 2.98D-01 Trust test= 2.98D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.22593898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685446D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 0.00000 0.00000 2.02659 A27 2.16561 -0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 -0.00000 0.00000 0.00000 0.00000 2.13130 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12272 -0.00000 0.00000 0.00000 0.00000 3.12272 D5 -0.84998 -0.00000 0.00000 -0.00001 -0.00001 -0.84999 D6 1.68292 0.00000 0.00000 -0.00001 -0.00001 1.68290 D7 2.90550 -0.00000 0.00000 -0.00001 -0.00001 2.90549 D8 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00710 D11 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D13 3.11875 0.00000 0.00000 0.00000 0.00000 3.11875 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D19 0.01826 -0.00000 0.00000 -0.00000 -0.00000 0.01825 D20 -0.84111 0.00000 0.00000 0.00001 0.00001 -0.84110 D21 -2.99361 -0.00000 0.00000 0.00001 0.00001 -2.99360 D22 1.21645 0.00000 0.00000 0.00001 0.00001 1.21646 D23 2.27304 0.00000 0.00000 0.00002 0.00002 2.27306 D24 0.12054 0.00000 0.00000 0.00002 0.00002 0.12056 D25 -1.95258 0.00000 0.00000 0.00002 0.00002 -1.95256 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13094 -0.00000 0.00000 -0.00001 -0.00001 -3.13095 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D30 1.17440 -0.00000 0.00000 0.00000 0.00000 1.17441 D31 -1.31616 0.00000 0.00000 0.00000 0.00000 -1.31616 D32 -2.62173 -0.00000 0.00000 0.00000 0.00000 -2.62172 D33 -2.99869 0.00000 0.00000 0.00000 0.00000 -2.99869 D34 0.79393 0.00000 0.00000 0.00000 0.00000 0.79394 D35 -0.51163 -0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 -0.00000 0.00000 0.00000 0.00000 -0.90097 D37 2.89165 0.00000 0.00000 0.00000 0.00000 2.89166 D38 1.58608 -0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03361 -0.00000 0.00000 -0.00000 -0.00000 -0.03362 D40 -2.58405 0.00000 0.00000 -0.00000 -0.00000 -2.58405 D41 2.44632 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0.00000 0.00000 -0.22920 D60 -2.56898 -0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69895 D73 2.78065 -0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 -0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06325 -0.00000 0.00000 -0.00004 -0.00004 -0.06328 D76 3.06195 -0.00000 0.00000 -0.00003 -0.00003 3.06192 D77 1.27095 -0.00000 0.00000 -0.00003 -0.00003 1.27092 D78 -1.88704 -0.00000 0.00000 -0.00003 -0.00003 -1.88707 D79 -2.67954 -0.00000 0.00000 -0.00003 -0.00003 -2.67957 D80 0.44566 -0.00000 0.00000 -0.00003 -0.00003 0.44563 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 0.00000 0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95346 -0.00000 0.00000 -0.00003 -0.00003 -2.95349 D86 0.18854 -0.00000 0.00000 -0.00003 -0.00003 0.18850 D87 0.19847 -0.00000 0.00000 -0.00003 -0.00003 0.19844 D88 -2.94272 -0.00000 0.00000 -0.00003 -0.00003 -2.94275 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02158 -0.00000 0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 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 0.000038 0.000004 NO Predicted change in Energy=-1.744569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708040 5.250770 7.303182 2 9 0 -1.091596 8.017428 3.885122 3 9 0 3.926303 9.708389 4.030380 4 8 0 3.114445 5.636643 4.849347 5 1 0 3.289064 5.419102 3.912016 6 7 0 5.231373 7.470079 0.931308 7 7 0 4.367664 6.040625 2.442244 8 7 0 4.965574 7.083332 3.067008 9 7 0 2.060507 7.508361 8.471418 10 7 0 -0.517355 9.401911 15.385928 11 6 0 4.551035 6.321897 1.164622 12 6 0 5.469509 7.922556 2.151301 13 6 0 4.957399 7.164379 4.517669 14 6 0 3.556729 6.923842 5.050519 15 6 0 2.444201 8.031708 4.946868 16 6 0 1.085417 7.559525 4.605703 17 6 0 0.142477 8.435574 4.209633 18 6 0 0.383047 9.854992 4.363883 19 6 0 1.672007 10.260668 4.334250 20 6 0 2.684659 9.396683 4.460451 21 6 0 3.107265 7.546343 6.302340 22 6 0 2.326234 6.878742 7.363693 23 6 0 1.051664 5.472471 8.871398 24 6 0 1.337723 6.723963 9.342313 25 6 0 0.940411 7.282706 10.649329 26 6 0 0.404747 6.470882 11.657036 27 6 0 0.025964 7.010882 12.875444 28 6 0 0.185266 8.382411 13.105132 29 6 0 0.725902 9.203143 12.109360 30 6 0 1.099087 8.652046 10.893570 31 6 0 -0.203287 8.946352 14.366554 32 1 0 4.181117 5.675184 0.382444 33 1 0 5.988401 8.832236 2.413381 34 1 0 0.853051 6.506309 4.692625 35 1 0 -0.451606 10.488739 4.658443 36 1 0 3.749292 8.320854 6.709080 37 1 0 0.490816 4.681464 9.347152 38 1 0 0.289786 5.404136 11.500324 39 1 0 -0.386538 6.375183 13.650467 40 1 0 0.849888 10.264913 12.289517 41 1 0 1.518217 9.281363 10.117760 42 1 0 5.348585 8.135731 4.806497 43 1 0 5.602517 6.381480 4.924290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213011 0.000000 3 F 5.958379 5.297147 0.000000 4 O 2.854501 4.928351 4.231895 0.000000 5 H 3.745395 5.093349 4.337979 0.977960 0.000000 6 N 7.611831 7.000325 4.039490 4.816005 4.106542 7 N 5.596981 5.982739 4.021127 2.743703 1.926110 8 N 5.649334 6.183135 2.983134 2.948952 2.508861 9 N 2.566267 5.588292 5.295672 4.211118 5.163575 10 N 9.354953 11.598063 12.197889 11.763790 12.728011 11 C 6.849223 6.489625 4.480087 4.013797 3.155278 12 C 6.915849 6.786990 3.016889 4.248668 3.757890 13 C 4.688210 6.141511 2.787937 2.416706 2.489207 14 C 3.360255 4.915384 2.988472 1.375851 1.905801 15 C 3.718569 3.691797 2.418230 2.488990 2.934353 16 C 3.604774 2.338439 3.608220 2.806028 3.149393 17 C 4.707866 1.342792 3.996190 4.132293 4.369061 18 C 5.620849 2.404252 3.561935 5.048829 5.322241 19 C 5.823652 3.587665 2.340770 4.871094 5.121906 20 C 5.120888 4.061213 1.350482 3.804452 4.060448 21 C 2.868653 4.867781 3.241461 2.399624 3.204975 22 C 1.742446 5.007856 4.655975 2.913078 3.869324 23 C 1.714434 5.994441 7.045709 4.523153 5.440982 24 C 2.542733 6.111921 6.619984 4.952348 5.915955 25 C 3.989325 7.100941 7.655715 6.409035 7.374319 26 C 4.705666 8.064334 9.002705 7.374486 8.331319 27 C 6.080911 9.115259 10.036152 8.708931 9.670813 28 C 6.766730 9.315158 9.904782 9.180267 10.145351 29 C 6.299619 8.505722 8.704468 8.434029 9.385373 30 C 4.983011 7.370222 7.497493 7.048898 7.999377 31 C 8.197665 10.559943 11.156644 10.608428 11.573045 32 H 7.361579 6.749545 5.444180 4.592657 3.649550 33 H 7.420144 7.277107 2.763074 4.940179 4.602370 34 H 3.020329 2.591755 4.487401 2.427917 2.779484 35 H 6.252601 2.667394 4.491046 6.024616 6.344367 36 H 3.734311 5.612575 3.021924 3.326654 4.056543 37 H 2.446132 6.592909 8.083354 5.293963 6.157517 38 H 4.432941 8.168770 9.356865 7.229678 8.159554 39 H 6.777875 9.927539 11.056986 9.500633 10.452826 40 H 7.123313 8.913720 8.831047 9.050151 9.980681 41 H 4.919711 6.874186 6.560292 6.602128 7.520919 42 H 5.273519 6.506831 2.257984 3.352411 3.524457 43 H 4.701551 6.969027 3.831069 2.598249 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179799 6.620285 6.150424 0.000000 10 N 15.675327 14.237297 13.681890 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408459 12 C 1.322811 2.200085 1.340435 7.192825 14.600903 13 C 3.609779 2.432694 1.452947 4.913496 12.373299 14 C 4.480034 2.870677 2.438155 3.779272 11.382428 15 C 4.920211 3.733265 3.284907 3.583792 10.937195 16 C 5.540589 4.214352 4.201186 3.987125 11.053348 17 C 6.129964 5.168332 5.137744 4.764596 11.237382 18 C 6.401300 5.841170 5.510312 5.019202 11.068039 19 C 5.660078 5.353038 4.748573 4.984204 11.299131 20 C 4.759454 4.262486 3.534947 4.476961 11.385033 21 C 5.776300 4.330836 3.759664 2.408743 9.954525 22 C 7.082732 5.393565 5.046729 1.301571 8.877423 23 C 9.192684 7.256217 7.183628 2.307075 7.767974 24 C 9.298505 7.566932 7.257403 1.377009 6.865712 25 C 10.624848 8.980260 8.586808 2.459437 5.389943 26 C 11.804065 10.040032 9.744990 3.737120 4.831753 27 C 13.037236 11.342108 10.982277 4.876709 3.509238 28 C 13.209751 11.690748 11.193877 5.074622 2.595205 29 C 12.175862 10.803568 10.209434 4.229430 3.510141 30 C 10.849862 9.430167 8.869367 2.845903 4.832852 31 C 14.567798 13.096794 12.564542 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157619 33 H 2.150605 3.228112 2.128866 7.340355 14.523649 34 H 5.852013 4.199236 4.459645 4.091617 11.162851 35 H 7.436403 6.922616 6.593580 5.452718 10.782599 36 H 6.025200 4.877266 4.034290 2.572542 9.729370 37 H 10.053640 8.034615 8.076673 3.349953 7.730837 38 H 11.848692 9.954046 9.787927 4.091147 5.633081 39 H 13.947642 12.179435 11.880917 5.839064 3.491422 40 H 12.490693 11.277772 10.588484 4.862309 3.493120 41 H 10.072694 8.805412 8.150381 2.479527 5.649042 42 H 3.933690 3.307774 2.068831 4.963537 12.162928 43 H 4.155322 2.793134 2.085135 5.137881 12.490865 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614086 1.517783 0.000000 15 C 4.654846 4.120631 2.693072 1.573476 0.000000 16 C 5.038181 5.037474 3.893089 2.590239 1.478392 17 C 5.759784 5.733864 4.989419 3.827471 2.450420 18 C 6.331678 5.873834 5.309213 4.374398 2.812933 19 C 5.818011 4.965184 4.518235 3.898669 2.437180 20 C 4.878540 3.906483 3.186189 2.687680 1.468870 21 C 5.475390 4.790914 2.598835 1.468531 1.585099 22 C 6.609712 6.175658 3.886447 2.620482 2.680352 23 C 8.506558 8.407138 6.088701 4.793845 4.887820 24 C 8.795548 8.379674 6.047579 4.835642 4.717460 25 C 10.194088 9.650835 7.331265 6.190362 5.944783 26 C 11.282937 10.868218 8.495772 7.333910 7.184838 27 C 12.573556 12.061118 9.705411 8.585064 8.351782 28 C 12.879496 12.170501 9.899564 8.852738 8.472487 29 C 11.946569 11.104263 8.927256 7.939523 7.458291 30 C 10.582910 9.801021 7.599463 6.570232 6.128411 31 C 14.275235 13.507078 11.260934 10.247769 9.827321 32 H 1.080222 3.136796 4.463228 4.872364 5.422550 33 H 3.150749 1.079561 2.876238 4.063188 4.429533 34 H 5.114284 5.456718 4.160450 2.759039 2.218837 35 H 7.388895 6.923197 6.350474 5.378564 3.808659 36 H 5.948078 4.887856 2.756672 2.177050 2.211845 37 H 9.280636 9.331256 7.031297 5.734906 5.865351 38 H 11.217275 10.980719 8.581523 7.387991 7.381966 39 H 13.426794 12.996863 10.610772 9.476787 9.301064 40 H 12.369687 11.384680 9.321297 8.419788 7.838592 41 H 9.905306 8.995750 6.904390 5.948980 5.399741 42 H 4.146002 2.666482 1.086265 2.176917 2.909634 43 H 3.904391 3.175228 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736325 4.063107 3.647040 2.644789 22 C 3.099936 4.140123 4.651118 4.587261 3.859703 23 C 4.749009 5.598094 6.322281 6.625509 6.125567 24 C 4.816357 5.540996 5.958147 6.140092 5.726277 25 C 6.051699 6.590560 6.814260 7.020236 6.768568 26 C 7.167269 7.706660 8.040072 8.342159 8.096243 27 C 8.355361 8.782915 8.981266 9.285610 9.141817 28 C 8.586483 8.895761 8.866625 9.092118 9.055729 29 C 7.689967 7.958344 7.780416 7.903532 7.898101 30 C 6.382089 6.755515 6.678069 6.777949 6.667350 31 C 9.942749 10.175632 10.060956 10.290349 10.328306 32 H 5.565071 6.211098 6.909991 6.552790 5.720059 33 H 5.519540 6.128515 6.022498 4.935728 3.927315 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308400 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389705 4.380084 3.703757 2.710569 37 H 5.578362 6.372502 7.184009 7.592886 7.136252 38 H 7.267360 7.897182 8.411160 8.766359 8.440122 39 H 9.239971 9.677521 9.946958 10.301772 10.149784 40 H 8.149576 8.314531 7.949947 7.997635 8.087922 41 H 5.790925 6.124866 5.892772 5.867852 5.777459 42 H 4.306615 5.248782 5.273360 4.272657 2.967532 43 H 4.679047 5.877251 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093684 4.721362 3.029043 2.508473 1.400524 27 C 7.279205 5.973951 4.410345 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794739 29 C 6.491329 5.521346 4.950599 3.765263 2.421938 30 C 5.131739 4.136488 3.768438 2.486132 1.399974 31 C 8.829004 7.727454 6.621139 5.705849 4.230074 32 H 6.300759 7.323045 9.049691 9.458545 10.885551 33 H 5.007841 6.460124 8.795759 8.607190 9.783358 34 H 2.958772 3.073040 4.309340 4.679944 6.007723 35 H 4.901596 5.297816 6.720994 6.270078 6.935926 36 H 1.085128 2.129154 4.479520 3.911475 4.949053 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288583 4.840795 2.737951 2.738088 2.162528 39 H 8.220294 6.865583 5.071766 4.653484 3.404588 40 H 6.952169 6.157068 5.889970 4.632744 3.404698 41 H 4.482498 3.743042 4.034693 2.678468 2.147337 42 H 2.758340 4.153779 6.486903 6.217213 7.368740 43 H 3.079320 4.114850 6.092308 6.150178 7.437978 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916817 13.233459 13.607450 12.724212 11.350965 33 H 11.054336 12.178783 12.173424 11.038274 9.790377 34 H 6.978915 8.239975 8.644996 7.892847 6.566311 35 H 8.115221 8.935472 8.728618 7.652153 6.682432 36 H 6.252251 7.321423 7.322264 6.251587 4.964195 37 H 2.923181 4.253365 5.283255 5.303833 4.304292 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610642 9.731571 9.776914 8.708638 7.441591 43 H 8.506155 9.732160 10.013816 9.130629 7.814644 31 32 33 34 35 31 C 0.000000 32 H 15.015954 0.000000 33 H 13.462109 4.166288 0.000000 34 H 10.032674 5.508580 6.080848 0.000000 35 H 9.833007 7.931998 7.018404 4.190829 0.000000 36 H 8.640083 6.871126 4.871156 3.968233 5.152900 37 H 6.623099 9.745347 9.773921 5.012573 7.523071 38 H 4.583196 11.782325 11.260489 6.919307 8.556529 39 H 2.675308 14.049694 13.151010 9.044153 9.888482 40 H 2.676166 13.188672 11.224747 8.475841 7.744499 41 H 4.596527 10.717832 8.918616 6.129882 5.928077 42 H 11.084903 5.195143 2.573225 4.783075 6.261052 43 H 11.377270 4.811195 3.529841 4.756750 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590253 2.280091 0.000000 39 H 8.311051 4.707117 2.454274 0.000000 40 H 6.582339 6.321499 4.956177 4.302434 0.000000 41 H 4.185614 4.775820 4.295743 4.955198 2.475997 42 H 2.492355 7.493159 8.823853 10.686766 8.987062 43 H 3.221970 6.970025 8.510260 10.583713 9.587236 41 42 43 41 H 0.000000 42 H 6.647834 0.000000 43 H 7.215466 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252934 0.0642912 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3141865491 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2800555803 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000015 -0.000020 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2170 398. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2328 1631. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001685 -0.000000324 0.000000059 2 9 -0.000000122 -0.000002491 -0.000000201 3 9 -0.000001453 0.000001096 -0.000000002 4 8 0.000001556 0.000000666 0.000000144 5 1 0.000001742 0.000000666 0.000000169 6 7 0.000000369 0.000001881 0.000000214 7 7 0.000001407 0.000001325 0.000000141 8 7 0.000000560 0.000001823 0.000000296 9 7 -0.000000105 0.000000006 -0.000000076 10 7 -0.000001707 -0.000001512 -0.000000211 11 6 0.000001143 0.000001450 0.000000161 12 6 -0.000000017 0.000002168 0.000000071 13 6 0.000000409 0.000001928 0.000000127 14 6 0.000000457 0.000000624 0.000000120 15 6 -0.000000165 0.000000423 -0.000000044 16 6 0.000000076 -0.000000897 -0.000000052 17 6 -0.000000539 -0.000001627 -0.000000097 18 6 -0.000001417 -0.000001458 -0.000000161 19 6 -0.000001703 -0.000000491 -0.000000167 20 6 -0.000001237 0.000000243 -0.000000095 21 6 0.000000227 0.000000632 0.000000047 22 6 0.000000409 0.000000126 0.000000080 23 6 0.000001489 -0.000000683 0.000000016 24 6 0.000000499 -0.000000447 0.000000023 25 6 0.000000034 -0.000000665 -0.000000047 26 6 0.000000556 -0.000000998 -0.000000047 27 6 0.000000129 -0.000001197 -0.000000057 28 6 -0.000000866 -0.000001154 -0.000000135 29 6 -0.000001438 -0.000000797 -0.000000175 30 6 -0.000000960 -0.000000590 -0.000000094 31 6 -0.000001400 -0.000001322 -0.000000195 32 1 0.000001714 0.000001121 0.000000193 33 1 -0.000000668 0.000002560 0.000000149 34 1 0.000000883 -0.000001095 -0.000000005 35 1 -0.000002022 -0.000001969 -0.000000311 36 1 -0.000000508 0.000001110 0.000000062 37 1 0.000001976 -0.000001090 0.000000077 38 1 0.000001382 -0.000001144 0.000000026 39 1 0.000000567 -0.000001498 -0.000000052 40 1 -0.000002224 -0.000000669 -0.000000202 41 1 -0.000001401 -0.000000307 -0.000000131 42 1 -0.000000293 0.000002216 0.000000142 43 1 0.000000978 0.000002363 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002560 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000038 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= 1.73D-11 DEPred=-1.74D-11 R=-9.91D-01 Trust test=-9.91D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.28420223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79410 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 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2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 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-2.58405 D41 2.44632 0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10411 -0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07995 0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 0.00001 0.00001 -2.88747 D48 0.27080 -0.00000 0.00000 0.00001 0.00001 0.27081 D49 -0.26608 0.00000 0.00000 0.00000 0.00000 -0.26607 D50 2.89220 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 0.00000 0.00000 0.00001 0.00001 2.29320 D52 -0.83171 0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04287 0.00000 0.00000 -0.00001 -0.00001 0.04287 D54 3.07869 0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52965 0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 0.00000 0.00000 -0.00001 -0.00001 0.50617 D57 1.20082 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04655 -0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22920 0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69895 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06328 0.00000 0.00000 0.00004 0.00004 -0.06325 D76 3.06192 0.00000 0.00000 0.00003 0.00003 3.06195 D77 1.27092 0.00000 0.00000 0.00004 0.00004 1.27096 D78 -1.88707 0.00000 0.00000 0.00003 0.00003 -1.88704 D79 -2.67957 0.00000 0.00000 0.00003 0.00003 -2.67953 D80 0.44563 0.00000 0.00000 0.00003 0.00003 0.44566 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95349 0.00000 0.00000 0.00003 0.00003 -2.95346 D86 0.18850 0.00000 0.00000 0.00003 0.00003 0.18854 D87 0.19844 0.00000 0.00000 0.00003 0.00003 0.19847 D88 -2.94275 0.00000 0.00000 0.00003 0.00003 -2.94272 D89 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 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 0.000039 0.000004 NO Predicted change in Energy=-1.784986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708076 5.250753 7.303194 2 9 0 -1.091588 8.017476 3.885163 3 9 0 3.926332 9.708384 4.030398 4 8 0 3.114433 5.636641 4.849337 5 1 0 3.289053 5.419100 3.912005 6 7 0 5.231338 7.470078 0.931295 7 7 0 4.367654 6.040612 2.442232 8 7 0 4.965565 7.083318 3.066995 9 7 0 2.060512 7.508356 8.471415 10 7 0 -0.517404 9.401920 15.385902 11 6 0 4.551009 6.321891 1.164610 12 6 0 5.469485 7.922550 2.151288 13 6 0 4.957402 7.164359 4.517657 14 6 0 3.556733 6.923833 5.050516 15 6 0 2.444216 8.031714 4.946883 16 6 0 1.085425 7.559547 4.605728 17 6 0 0.142492 8.435608 4.209666 18 6 0 0.383079 9.855022 4.363916 19 6 0 1.672043 10.260686 4.334277 20 6 0 2.684686 9.396688 4.460471 21 6 0 3.107287 7.546330 6.302345 22 6 0 2.326252 6.878731 7.363697 23 6 0 1.051693 5.472457 8.871407 24 6 0 1.337734 6.723956 9.342313 25 6 0 0.940409 7.282703 10.649323 26 6 0 0.404789 6.470872 11.657048 27 6 0 0.025994 7.010875 12.875450 28 6 0 0.185239 8.382415 13.105115 29 6 0 0.725831 9.203155 12.109325 30 6 0 1.099029 8.652054 10.893541 31 6 0 -0.203328 8.946359 14.366531 32 1 0 4.181086 5.675180 0.382433 33 1 0 5.988374 8.832232 2.413366 34 1 0 0.853048 6.506333 4.692651 35 1 0 -0.451566 10.488778 4.658478 36 1 0 3.749327 8.320829 6.709086 37 1 0 0.490849 4.681448 9.347164 38 1 0 0.289876 5.404118 11.500354 39 1 0 -0.386473 6.375171 13.650488 40 1 0 0.849773 10.264932 12.289464 41 1 0 1.518127 9.281375 10.117717 42 1 0 5.348599 8.135706 4.806487 43 1 0 5.602515 6.381451 4.924269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213042 0.000000 3 F 5.958383 5.297149 0.000000 4 O 2.854499 4.928349 4.231895 0.000000 5 H 3.745396 5.093357 4.337983 0.977961 0.000000 6 N 7.611825 7.000312 4.039492 4.815997 4.106533 7 N 5.596979 5.982755 4.021143 2.743703 1.926107 8 N 5.649328 6.183134 2.983139 2.948950 2.508855 9 N 2.566267 5.588260 5.295663 4.211119 5.163577 10 N 9.354952 11.597990 12.197876 11.763791 12.728011 11 C 6.849220 6.489631 4.480100 4.013792 3.155272 12 C 6.915840 6.786974 3.016882 4.248661 3.757881 13 C 4.688200 6.141509 2.787936 2.416706 2.489203 14 C 3.360251 4.915383 2.988473 1.375851 1.905802 15 C 3.718582 3.691797 2.418229 2.488992 2.934361 16 C 3.604795 2.338439 3.608221 2.806028 3.149404 17 C 4.707895 1.342792 3.996191 4.132291 4.369069 18 C 5.620878 2.404251 3.561935 5.048829 5.322247 19 C 5.823676 3.587666 2.340769 4.871095 5.121912 20 C 5.120901 4.061213 1.350483 3.804452 4.060453 21 C 2.868652 4.867782 3.241459 2.399625 3.204976 22 C 1.742446 5.007851 4.655972 2.913078 3.869326 23 C 1.714434 5.994448 7.045708 4.523152 5.440983 24 C 2.542733 6.111897 6.619977 4.952348 5.915956 25 C 3.989325 7.100899 7.655706 6.409036 7.374320 26 C 4.705666 8.064324 9.002696 7.374486 8.331320 27 C 6.080911 9.115235 10.036142 8.708931 9.670814 28 C 6.766730 9.315094 9.904769 9.180268 10.145352 29 C 6.299618 8.505627 8.704455 8.434031 9.385373 30 C 4.983010 7.370133 7.497480 7.048899 7.999378 31 C 8.197665 10.559873 11.156631 10.608429 11.573046 32 H 7.361579 6.749560 5.444197 4.592653 3.649545 33 H 7.420132 7.277079 2.763051 4.940171 4.602361 34 H 3.020346 2.591756 4.487403 2.427917 2.779497 35 H 6.252638 2.667392 4.491046 6.024618 6.344374 36 H 3.734306 5.612577 3.021921 3.326653 4.056543 37 H 2.446132 6.592924 8.083355 5.293962 6.157518 38 H 4.432941 8.168795 9.356856 7.229677 8.159554 39 H 6.777875 9.927534 11.056976 9.500633 10.452828 40 H 7.123312 8.913598 8.831033 9.050153 9.980681 41 H 4.919710 6.874067 6.560278 6.602130 7.520918 42 H 5.273510 6.506829 2.257980 3.352411 3.524453 43 H 4.701534 6.969027 3.831067 2.598251 2.702389 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179794 6.620289 6.150427 0.000000 10 N 15.675322 14.237302 13.681897 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408456 12 C 1.322811 2.200085 1.340435 7.192821 14.600904 13 C 3.609778 2.432694 1.452947 4.913503 12.373315 14 C 4.480030 2.870682 2.438154 3.779272 11.382430 15 C 4.920207 3.733280 3.284910 3.583777 10.937174 16 C 5.540583 4.214369 4.201188 3.987098 11.053304 17 C 6.129953 5.168348 5.137744 4.764568 11.237325 18 C 6.401286 5.841184 5.510310 5.019181 11.067987 19 C 5.660067 5.353053 4.748574 4.984189 11.299096 20 C 4.759449 4.262501 3.534949 4.476948 11.385010 21 C 5.776295 4.330841 3.759663 2.408744 9.954527 22 C 7.082726 5.393568 5.046729 1.301571 8.877423 23 C 9.192676 7.256217 7.183625 2.307075 7.767972 24 C 9.298499 7.566934 7.257404 1.377009 6.865712 25 C 10.624841 8.980264 8.586811 2.459437 5.389943 26 C 11.804057 10.040032 9.744987 3.737117 4.831753 27 C 13.037228 11.342110 10.982276 4.876707 3.509237 28 C 13.209745 11.690753 11.193883 5.074623 2.595205 29 C 12.175858 10.803575 10.209446 4.229433 3.510142 30 C 10.849857 9.430173 8.869377 2.845907 4.832852 31 C 14.567792 13.096799 12.564548 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560900 16.157614 33 H 2.150605 3.228113 2.128866 7.340349 14.523649 34 H 5.852011 4.199255 4.459649 4.091586 11.162803 35 H 7.436387 6.922630 6.593579 5.452700 10.782542 36 H 6.025198 4.877270 4.034289 2.572550 9.729383 37 H 10.053633 8.034614 8.076669 3.349953 7.730834 38 H 11.848681 9.954043 9.787917 4.091142 5.633081 39 H 13.947634 12.179435 11.880913 5.839061 3.491421 40 H 12.490690 11.277781 10.588500 4.862314 3.493120 41 H 10.072690 8.805420 8.150396 2.479534 5.649043 42 H 3.933691 3.307774 2.068832 4.963546 12.162949 43 H 4.155324 2.793127 2.085135 5.137894 12.490893 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056006 3.614081 1.517783 0.000000 15 C 4.654853 4.120622 2.693073 1.573478 0.000000 16 C 5.038190 5.037463 3.893089 2.590238 1.478392 17 C 5.759790 5.733848 4.989418 3.827471 2.450419 18 C 6.331683 5.873815 5.309212 4.374400 2.812933 19 C 5.818018 4.965167 4.518236 3.898672 2.437181 20 C 4.878549 3.906471 3.186190 2.687682 1.468869 21 C 5.475391 4.790908 2.598834 1.468530 1.585098 22 C 6.609712 6.175653 3.886448 2.620481 2.680350 23 C 8.506554 8.407131 6.088697 4.793842 4.887822 24 C 8.795545 8.379669 6.047583 4.835642 4.717451 25 C 10.194085 9.650831 7.331273 6.190362 5.944769 26 C 11.282933 10.868210 8.495770 7.333907 7.184831 27 C 12.573553 12.061112 9.705413 8.585062 8.351771 28 C 12.879494 12.170500 9.899577 8.852739 8.472468 29 C 11.946566 11.104266 8.927279 7.939528 7.458264 30 C 10.582907 9.801024 7.599485 6.570236 6.128384 31 C 14.275233 13.507078 11.260949 10.247771 9.827300 32 H 1.080222 3.136797 4.463228 4.872366 5.422562 33 H 3.150749 1.079561 2.876238 4.063180 4.429514 34 H 5.114295 5.456711 4.160450 2.759037 2.218837 35 H 7.388898 6.923177 6.350475 5.378568 3.808661 36 H 5.948080 4.887852 2.756670 2.177050 2.211846 37 H 9.280632 9.331248 7.031292 5.734903 5.865356 38 H 11.217271 10.980706 8.581509 7.387983 7.381966 39 H 13.426791 12.996855 10.610769 9.476783 9.301057 40 H 12.369685 11.384688 9.321328 8.419795 7.838559 41 H 9.905304 8.995757 6.904422 5.948987 5.399705 42 H 4.146002 2.666483 1.086265 2.176918 2.909633 43 H 3.904388 3.175233 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639434 3.736326 4.063112 3.647046 2.644790 22 C 3.099928 4.140119 4.651120 4.587264 3.859703 23 C 4.749010 5.598101 6.322294 6.625520 6.125570 24 C 4.816338 5.540977 5.958136 6.140086 5.726269 25 C 6.051670 6.590527 6.814234 7.020219 6.768554 26 C 7.167258 7.706652 8.040070 8.342158 8.096237 27 C 8.355342 8.782895 8.981253 9.285601 9.141806 28 C 8.586444 8.895711 8.866582 9.092089 9.055708 29 C 7.689910 7.958268 7.780346 7.903485 7.898072 30 C 6.382033 6.755442 6.678003 6.777905 6.667322 31 C 9.942706 10.175577 10.060907 10.290316 10.328284 32 H 5.565086 6.211112 6.910003 6.552803 5.720073 33 H 5.519519 6.128486 6.022465 4.935696 3.927290 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389708 4.380091 3.703765 2.710573 37 H 5.578368 6.372516 7.184028 7.592901 7.136258 38 H 7.267368 7.897201 8.411182 8.766373 8.440123 39 H 9.239962 9.677516 9.946959 10.301772 10.149778 40 H 8.149505 8.314434 7.949852 7.997572 8.087885 41 H 5.790850 6.124767 5.892677 5.867787 5.777421 42 H 4.306613 5.248780 5.273358 4.272656 2.967531 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491334 5.521348 4.950597 3.765263 2.421938 30 C 5.131745 4.136490 3.768436 2.486132 1.399973 31 C 8.829006 7.727454 6.621138 5.705849 4.230074 32 H 6.300763 7.323045 9.049689 9.458543 10.885548 33 H 5.007831 6.460115 8.795750 8.607183 9.783353 34 H 2.958767 3.073027 4.309334 4.679918 6.007688 35 H 4.901605 5.297822 6.721014 6.270071 6.935902 36 H 1.085128 2.129156 4.479519 3.911479 4.949060 37 H 4.931959 3.482944 1.080086 2.211125 2.943510 38 H 6.288575 4.840790 2.737955 2.738087 2.162528 39 H 8.220290 6.865580 5.071768 4.653484 3.404588 40 H 6.952177 6.157072 5.889967 4.632744 3.404698 41 H 4.482508 3.743046 4.034689 2.678467 2.147337 42 H 2.758339 4.153780 6.486900 6.217218 7.368751 43 H 3.079318 4.114851 6.092303 6.150186 7.437993 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916815 13.233456 13.607445 12.724205 11.350958 33 H 11.054325 12.178774 12.173423 11.038278 9.790380 34 H 6.978897 8.239950 8.644952 7.892786 6.566251 35 H 8.115226 8.935463 8.728571 7.652072 6.682358 36 H 6.252248 7.321423 7.322274 6.251609 4.964217 37 H 2.923185 4.253366 5.283252 5.303827 4.304286 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610640 9.731575 9.776931 8.708667 7.441619 43 H 8.506155 9.732166 10.013839 9.130668 7.814681 31 32 33 34 35 31 C 0.000000 32 H 15.015948 0.000000 33 H 13.462108 4.166288 0.000000 34 H 10.032627 5.508597 6.080833 0.000000 35 H 9.832954 7.932008 7.018369 4.190830 0.000000 36 H 8.640094 6.871129 4.871148 3.968229 5.152912 37 H 6.623096 9.745345 9.773912 5.012572 7.523098 38 H 4.583197 11.782324 11.260471 6.919310 8.556563 39 H 2.675308 14.049693 13.150998 9.044139 9.888490 40 H 2.676166 13.188664 11.224757 8.475768 7.744388 41 H 4.596527 10.717824 8.918625 6.129807 5.927968 42 H 11.084922 5.195144 2.573225 4.783074 6.261052 43 H 11.377297 4.811191 3.529851 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590239 2.280103 0.000000 39 H 8.311046 4.707121 2.454275 0.000000 40 H 6.582368 6.321492 4.956177 4.302434 0.000000 41 H 4.185650 4.775812 4.295743 4.955199 2.475998 42 H 2.492353 7.493155 8.823838 10.686762 8.987102 43 H 3.221966 6.970017 8.510242 10.583710 9.587288 41 42 43 41 H 0.000000 42 H 6.647875 0.000000 43 H 7.215518 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252942 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3148152595 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2806842757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000015 0.000020 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2359 1840. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001645 -0.000000297 0.000000132 2 9 -0.000000193 -0.000002506 -0.000000168 3 9 -0.000001308 0.000001158 -0.000000037 4 8 0.000001466 0.000000504 0.000000144 5 1 0.000001689 0.000000653 0.000000162 6 7 0.000000404 0.000001944 0.000000103 7 7 0.000001274 0.000001403 0.000000233 8 7 0.000000557 0.000001835 0.000000037 9 7 0.000000061 0.000000001 0.000000069 10 7 -0.000001754 -0.000001503 -0.000000241 11 6 0.000001256 0.000001413 0.000000209 12 6 0.000000010 0.000002117 0.000000226 13 6 0.000000438 0.000001862 0.000000194 14 6 0.000000673 0.000001190 0.000000085 15 6 -0.000000272 -0.000000212 0.000000026 16 6 0.000000195 -0.000000887 -0.000000051 17 6 -0.000000410 -0.000001561 -0.000000191 18 6 -0.000001593 -0.000001361 -0.000000244 19 6 -0.000001895 -0.000000477 -0.000000151 20 6 -0.000001131 0.000000260 -0.000000033 21 6 -0.000000094 0.000000666 0.000000055 22 6 0.000000566 0.000000159 0.000000011 23 6 0.000001373 -0.000000722 0.000000083 24 6 0.000000501 -0.000000498 -0.000000017 25 6 0.000000034 -0.000000721 -0.000000045 26 6 0.000000581 -0.000001059 -0.000000021 27 6 0.000000107 -0.000001284 -0.000000098 28 6 -0.000000897 -0.000001078 -0.000000146 29 6 -0.000001409 -0.000000753 -0.000000129 30 6 -0.000000970 -0.000000551 -0.000000120 31 6 -0.000001306 -0.000001338 -0.000000172 32 1 0.000001699 0.000001132 0.000000200 33 1 -0.000000674 0.000002502 0.000000110 34 1 0.000000901 -0.000001018 -0.000000017 35 1 -0.000001933 -0.000002028 -0.000000241 36 1 -0.000000525 0.000001155 0.000000024 37 1 0.000001971 -0.000001078 0.000000047 38 1 0.000001306 -0.000001096 0.000000007 39 1 0.000000507 -0.000001501 -0.000000081 40 1 -0.000002172 -0.000000684 -0.000000198 41 1 -0.000001359 -0.000000300 -0.000000105 42 1 -0.000000285 0.000002164 0.000000121 43 1 0.000000963 0.000002394 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002506 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000039 Search for a local minimum. Step number 140 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -1.59D-11 DEPred=-1.78D-11 R= 8.92D-01 Trust test= 8.92D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.42955614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685446D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 0.00000 0.00000 2.02659 A27 2.16561 -0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 -0.00000 0.00000 0.00000 0.00000 2.13130 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12272 -0.00000 0.00000 0.00000 0.00000 3.12272 D5 -0.84998 -0.00000 0.00000 -0.00001 -0.00001 -0.84999 D6 1.68292 0.00000 0.00000 -0.00001 -0.00001 1.68290 D7 2.90550 -0.00000 0.00000 -0.00001 -0.00001 2.90549 D8 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00710 D11 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D13 3.11875 0.00000 0.00000 0.00000 0.00000 3.11875 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D19 0.01826 -0.00000 0.00000 -0.00000 -0.00000 0.01825 D20 -0.84111 0.00000 0.00000 0.00001 0.00001 -0.84110 D21 -2.99361 -0.00000 0.00000 0.00001 0.00001 -2.99360 D22 1.21645 0.00000 0.00000 0.00001 0.00001 1.21646 D23 2.27304 0.00000 0.00000 0.00002 0.00002 2.27306 D24 0.12054 0.00000 0.00000 0.00002 0.00002 0.12056 D25 -1.95258 0.00000 0.00000 0.00002 0.00002 -1.95256 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13094 -0.00000 0.00000 -0.00001 -0.00001 -3.13095 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D30 1.17440 -0.00000 0.00000 0.00000 0.00000 1.17441 D31 -1.31616 0.00000 0.00000 0.00000 0.00000 -1.31616 D32 -2.62173 -0.00000 0.00000 0.00000 0.00000 -2.62172 D33 -2.99869 0.00000 0.00000 0.00000 0.00000 -2.99869 D34 0.79393 0.00000 0.00000 0.00000 0.00000 0.79394 D35 -0.51163 -0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 -0.00000 0.00000 0.00000 0.00000 -0.90097 D37 2.89165 0.00000 0.00000 0.00000 0.00000 2.89166 D38 1.58608 -0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03361 -0.00000 0.00000 -0.00000 -0.00000 -0.03362 D40 -2.58405 0.00000 0.00000 -0.00000 -0.00000 -2.58405 D41 2.44632 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0.00000 0.00000 -0.22920 D60 -2.56898 -0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69895 D73 2.78065 -0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 -0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06325 -0.00000 0.00000 -0.00004 -0.00004 -0.06328 D76 3.06195 -0.00000 0.00000 -0.00003 -0.00003 3.06192 D77 1.27096 -0.00000 0.00000 -0.00004 -0.00004 1.27092 D78 -1.88704 -0.00000 0.00000 -0.00003 -0.00003 -1.88707 D79 -2.67953 -0.00000 0.00000 -0.00003 -0.00003 -2.67957 D80 0.44566 -0.00000 0.00000 -0.00003 -0.00003 0.44563 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 0.00000 0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95346 -0.00000 0.00000 -0.00004 -0.00004 -2.95349 D86 0.18854 -0.00000 0.00000 -0.00003 -0.00003 0.18850 D87 0.19847 -0.00000 0.00000 -0.00004 -0.00004 0.19844 D88 -2.94272 -0.00000 0.00000 -0.00003 -0.00003 -2.94275 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02158 -0.00000 0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.853494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708039 5.250771 7.303181 2 9 0 -1.091596 8.017427 3.885122 3 9 0 3.926303 9.708389 4.030379 4 8 0 3.114445 5.636643 4.849347 5 1 0 3.289065 5.419102 3.912016 6 7 0 5.231373 7.470079 0.931308 7 7 0 4.367664 6.040626 2.442244 8 7 0 4.965574 7.083332 3.067008 9 7 0 2.060506 7.508361 8.471418 10 7 0 -0.517355 9.401911 15.385928 11 6 0 4.551036 6.321897 1.164622 12 6 0 5.469510 7.922556 2.151302 13 6 0 4.957399 7.164379 4.517670 14 6 0 3.556729 6.923843 5.050519 15 6 0 2.444201 8.031708 4.946868 16 6 0 1.085417 7.559525 4.605703 17 6 0 0.142477 8.435574 4.209633 18 6 0 0.383047 9.854992 4.363882 19 6 0 1.672006 10.260667 4.334249 20 6 0 2.684659 9.396682 4.460450 21 6 0 3.107265 7.546344 6.302340 22 6 0 2.326234 6.878742 7.363693 23 6 0 1.051664 5.472471 8.871398 24 6 0 1.337723 6.723963 9.342313 25 6 0 0.940411 7.282706 10.649329 26 6 0 0.404745 6.470882 11.657036 27 6 0 0.025963 7.010882 12.875443 28 6 0 0.185266 8.382411 13.105132 29 6 0 0.725903 9.203143 12.109361 30 6 0 1.099088 8.652046 10.893571 31 6 0 -0.203287 8.946352 14.366554 32 1 0 4.181117 5.675184 0.382444 33 1 0 5.988401 8.832236 2.413381 34 1 0 0.853051 6.506308 4.692625 35 1 0 -0.451606 10.488738 4.658443 36 1 0 3.749291 8.320854 6.709080 37 1 0 0.490815 4.681464 9.347152 38 1 0 0.289784 5.404137 11.500323 39 1 0 -0.386540 6.375183 13.650466 40 1 0 0.849890 10.264913 12.289518 41 1 0 1.518219 9.281362 10.117761 42 1 0 5.348584 8.135732 4.806497 43 1 0 5.602517 6.381480 4.924290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213010 0.000000 3 F 5.958379 5.297147 0.000000 4 O 2.854501 4.928351 4.231895 0.000000 5 H 3.745395 5.093349 4.337979 0.977960 0.000000 6 N 7.611832 7.000325 4.039490 4.816005 4.106542 7 N 5.596981 5.982739 4.021127 2.743703 1.926110 8 N 5.649334 6.183135 2.983134 2.948952 2.508861 9 N 2.566267 5.588292 5.295672 4.211118 5.163575 10 N 9.354953 11.598064 12.197889 11.763790 12.728011 11 C 6.849223 6.489625 4.480087 4.013797 3.155278 12 C 6.915849 6.786991 3.016889 4.248668 3.757890 13 C 4.688210 6.141511 2.787937 2.416706 2.489207 14 C 3.360255 4.915384 2.988472 1.375851 1.905801 15 C 3.718569 3.691797 2.418230 2.488990 2.934353 16 C 3.604774 2.338439 3.608219 2.806028 3.149393 17 C 4.707866 1.342792 3.996190 4.132293 4.369061 18 C 5.620848 2.404252 3.561935 5.048829 5.322241 19 C 5.823652 3.587665 2.340770 4.871094 5.121906 20 C 5.120888 4.061213 1.350482 3.804452 4.060448 21 C 2.868653 4.867781 3.241461 2.399624 3.204975 22 C 1.742446 5.007856 4.655975 2.913078 3.869324 23 C 1.714434 5.994441 7.045709 4.523153 5.440982 24 C 2.542733 6.111921 6.619984 4.952348 5.915955 25 C 3.989325 7.100941 7.655716 6.409035 7.374319 26 C 4.705666 8.064334 9.002705 7.374486 8.331319 27 C 6.080911 9.115259 10.036152 8.708931 9.670813 28 C 6.766730 9.315158 9.904782 9.180268 10.145351 29 C 6.299619 8.505723 8.704468 8.434029 9.385373 30 C 4.983011 7.370224 7.497493 7.048898 7.999377 31 C 8.197666 10.559944 11.156644 10.608428 11.573045 32 H 7.361579 6.749545 5.444180 4.592657 3.649550 33 H 7.420144 7.277108 2.763074 4.940179 4.602370 34 H 3.020328 2.591755 4.487401 2.427917 2.779484 35 H 6.252601 2.667394 4.491046 6.024616 6.344367 36 H 3.734311 5.612575 3.021924 3.326654 4.056543 37 H 2.446132 6.592909 8.083354 5.293963 6.157517 38 H 4.432941 8.168769 9.356865 7.229679 8.159554 39 H 6.777875 9.927538 11.056986 9.500633 10.452826 40 H 7.123313 8.913722 8.831047 9.050151 9.980681 41 H 4.919711 6.874188 6.560292 6.602128 7.520919 42 H 5.273519 6.506831 2.257984 3.352411 3.524457 43 H 4.701551 6.969027 3.831069 2.598249 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179799 6.620285 6.150424 0.000000 10 N 15.675327 14.237297 13.681890 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408459 12 C 1.322811 2.200085 1.340435 7.192825 14.600903 13 C 3.609779 2.432694 1.452947 4.913496 12.373299 14 C 4.480034 2.870677 2.438155 3.779272 11.382428 15 C 4.920211 3.733265 3.284907 3.583792 10.937195 16 C 5.540589 4.214352 4.201186 3.987126 11.053349 17 C 6.129964 5.168332 5.137744 4.764596 11.237382 18 C 6.401300 5.841169 5.510312 5.019203 11.068039 19 C 5.660078 5.353037 4.748573 4.984204 11.299131 20 C 4.759454 4.262486 3.534947 4.476962 11.385033 21 C 5.776300 4.330836 3.759664 2.408743 9.954525 22 C 7.082732 5.393565 5.046729 1.301571 8.877423 23 C 9.192684 7.256217 7.183628 2.307075 7.767974 24 C 9.298506 7.566932 7.257404 1.377009 6.865712 25 C 10.624848 8.980260 8.586808 2.459437 5.389943 26 C 11.804065 10.040032 9.744990 3.737120 4.831753 27 C 13.037236 11.342108 10.982277 4.876709 3.509238 28 C 13.209751 11.690748 11.193877 5.074622 2.595205 29 C 12.175862 10.803568 10.209434 4.229430 3.510141 30 C 10.849862 9.430166 8.869367 2.845903 4.832852 31 C 14.567798 13.096794 12.564541 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157619 33 H 2.150605 3.228112 2.128866 7.340355 14.523649 34 H 5.852013 4.199236 4.459645 4.091618 11.162852 35 H 7.436403 6.922616 6.593580 5.452718 10.782600 36 H 6.025200 4.877266 4.034290 2.572542 9.729370 37 H 10.053640 8.034615 8.076673 3.349953 7.730837 38 H 11.848692 9.954046 9.787927 4.091147 5.633081 39 H 13.947642 12.179435 11.880917 5.839064 3.491422 40 H 12.490693 11.277772 10.588484 4.862309 3.493120 41 H 10.072694 8.805412 8.150381 2.479526 5.649042 42 H 3.933690 3.307774 2.068831 4.963537 12.162928 43 H 4.155322 2.793134 2.085135 5.137880 12.490864 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614086 1.517783 0.000000 15 C 4.654846 4.120631 2.693072 1.573476 0.000000 16 C 5.038181 5.037474 3.893089 2.590239 1.478392 17 C 5.759784 5.733864 4.989419 3.827471 2.450420 18 C 6.331679 5.873834 5.309213 4.374398 2.812933 19 C 5.818011 4.965185 4.518235 3.898669 2.437180 20 C 4.878540 3.906483 3.186189 2.687680 1.468870 21 C 5.475390 4.790914 2.598835 1.468531 1.585099 22 C 6.609712 6.175658 3.886447 2.620482 2.680353 23 C 8.506558 8.407138 6.088701 4.793845 4.887820 24 C 8.795548 8.379674 6.047579 4.835642 4.717460 25 C 10.194088 9.650835 7.331265 6.190362 5.944783 26 C 11.282937 10.868219 8.495772 7.333910 7.184838 27 C 12.573556 12.061118 9.705411 8.585064 8.351782 28 C 12.879496 12.170501 9.899564 8.852738 8.472488 29 C 11.946569 11.104262 8.927255 7.939523 7.458291 30 C 10.582910 9.801021 7.599463 6.570232 6.128411 31 C 14.275235 13.507078 11.260934 10.247769 9.827321 32 H 1.080222 3.136796 4.463228 4.872364 5.422550 33 H 3.150749 1.079561 2.876238 4.063188 4.429533 34 H 5.114284 5.456718 4.160450 2.759039 2.218837 35 H 7.388895 6.923197 6.350474 5.378564 3.808659 36 H 5.948078 4.887856 2.756672 2.177050 2.211845 37 H 9.280636 9.331256 7.031297 5.734906 5.865351 38 H 11.217275 10.980719 8.581523 7.387991 7.381966 39 H 13.426794 12.996864 10.610772 9.476787 9.301064 40 H 12.369687 11.384680 9.321296 8.419788 7.838593 41 H 9.905306 8.995750 6.904390 5.948980 5.399742 42 H 4.146002 2.666482 1.086265 2.176917 2.909634 43 H 3.904391 3.175228 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736325 4.063107 3.647040 2.644789 22 C 3.099936 4.140123 4.651118 4.587261 3.859703 23 C 4.749009 5.598094 6.322281 6.625509 6.125567 24 C 4.816357 5.540996 5.958147 6.140092 5.726277 25 C 6.051700 6.590561 6.814260 7.020236 6.768568 26 C 7.167269 7.706660 8.040072 8.342159 8.096243 27 C 8.355361 8.782915 8.981266 9.285610 9.141817 28 C 8.586484 8.895761 8.866626 9.092119 9.055729 29 C 7.689968 7.958345 7.780417 7.903532 7.898101 30 C 6.382090 6.755516 6.678070 6.777949 6.667350 31 C 9.942749 10.175632 10.060957 10.290349 10.328306 32 H 5.565071 6.211098 6.909991 6.552790 5.720059 33 H 5.519540 6.128515 6.022498 4.935729 3.927316 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308400 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389705 4.380084 3.703756 2.710569 37 H 5.578362 6.372502 7.184008 7.592886 7.136251 38 H 7.267360 7.897182 8.411159 8.766359 8.440122 39 H 9.239971 9.677521 9.946958 10.301772 10.149784 40 H 8.149577 8.314533 7.949948 7.997636 8.087923 41 H 5.790926 6.124868 5.892774 5.867853 5.777460 42 H 4.306615 5.248782 5.273360 4.272657 2.967532 43 H 4.679047 5.877251 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093684 4.721362 3.029043 2.508473 1.400524 27 C 7.279205 5.973952 4.410345 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794739 29 C 6.491329 5.521346 4.950599 3.765263 2.421938 30 C 5.131739 4.136488 3.768438 2.486132 1.399974 31 C 8.829004 7.727454 6.621139 5.705849 4.230074 32 H 6.300759 7.323045 9.049691 9.458546 10.885551 33 H 5.007841 6.460124 8.795760 8.607190 9.783358 34 H 2.958773 3.073041 4.309340 4.679944 6.007724 35 H 4.901596 5.297815 6.720993 6.270078 6.935926 36 H 1.085128 2.129154 4.479520 3.911475 4.949053 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288583 4.840795 2.737951 2.738088 2.162528 39 H 8.220294 6.865583 5.071766 4.653484 3.404588 40 H 6.952169 6.157068 5.889970 4.632744 3.404698 41 H 4.482498 3.743042 4.034693 2.678468 2.147337 42 H 2.758340 4.153779 6.486903 6.217213 7.368740 43 H 3.079320 4.114850 6.092308 6.150178 7.437977 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916817 13.233459 13.607450 12.724212 11.350965 33 H 11.054337 12.178783 12.173424 11.038273 9.790377 34 H 6.978915 8.239975 8.644997 7.892848 6.566312 35 H 8.115221 8.935472 8.728618 7.652154 6.682433 36 H 6.252251 7.321423 7.322263 6.251587 4.964195 37 H 2.923181 4.253365 5.283255 5.303833 4.304292 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610642 9.731571 9.776914 8.708638 7.441591 43 H 8.506156 9.732160 10.013815 9.130629 7.814643 31 32 33 34 35 31 C 0.000000 32 H 15.015954 0.000000 33 H 13.462109 4.166288 0.000000 34 H 10.032675 5.508580 6.080848 0.000000 35 H 9.833008 7.931998 7.018404 4.190829 0.000000 36 H 8.640082 6.871126 4.871156 3.968233 5.152900 37 H 6.623099 9.745347 9.773921 5.012573 7.523070 38 H 4.583196 11.782325 11.260490 6.919307 8.556527 39 H 2.675308 14.049694 13.151010 9.044153 9.888481 40 H 2.676166 13.188673 11.224747 8.475842 7.744501 41 H 4.596527 10.717833 8.918616 6.129884 5.928079 42 H 11.084903 5.195143 2.573225 4.783075 6.261052 43 H 11.377270 4.811195 3.529841 4.756750 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590254 2.280091 0.000000 39 H 8.311051 4.707117 2.454274 0.000000 40 H 6.582338 6.321499 4.956177 4.302434 0.000000 41 H 4.185614 4.775820 4.295743 4.955198 2.475997 42 H 2.492355 7.493159 8.823853 10.686766 8.987061 43 H 3.221970 6.970025 8.510261 10.583713 9.587235 41 42 43 41 H 0.000000 42 H 6.647834 0.000000 43 H 7.215465 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252933 0.0642912 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3141786655 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2800476970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000016 -0.000021 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2354 1843. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2154 375. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001686 -0.000000324 0.000000058 2 9 -0.000000121 -0.000002491 -0.000000201 3 9 -0.000001457 0.000001094 -0.000000002 4 8 0.000001557 0.000000667 0.000000145 5 1 0.000001742 0.000000666 0.000000169 6 7 0.000000368 0.000001879 0.000000217 7 7 0.000001408 0.000001324 0.000000140 8 7 0.000000559 0.000001822 0.000000300 9 7 -0.000000107 0.000000006 -0.000000078 10 7 -0.000001706 -0.000001512 -0.000000210 11 6 0.000001142 0.000001450 0.000000159 12 6 -0.000000017 0.000002170 0.000000069 13 6 0.000000410 0.000001928 0.000000127 14 6 0.000000456 0.000000617 0.000000121 15 6 -0.000000163 0.000000431 -0.000000044 16 6 0.000000075 -0.000000898 -0.000000052 17 6 -0.000000542 -0.000001628 -0.000000096 18 6 -0.000001416 -0.000001461 -0.000000162 19 6 -0.000001700 -0.000000489 -0.000000168 20 6 -0.000001235 0.000000242 -0.000000092 21 6 0.000000231 0.000000632 0.000000045 22 6 0.000000406 0.000000125 0.000000080 23 6 0.000001489 -0.000000682 0.000000016 24 6 0.000000500 -0.000000447 0.000000024 25 6 0.000000034 -0.000000665 -0.000000047 26 6 0.000000556 -0.000000997 -0.000000047 27 6 0.000000129 -0.000001197 -0.000000057 28 6 -0.000000866 -0.000001154 -0.000000135 29 6 -0.000001438 -0.000000798 -0.000000177 30 6 -0.000000960 -0.000000589 -0.000000093 31 6 -0.000001401 -0.000001322 -0.000000196 32 1 0.000001714 0.000001121 0.000000193 33 1 -0.000000668 0.000002561 0.000000149 34 1 0.000000882 -0.000001096 -0.000000005 35 1 -0.000002023 -0.000001968 -0.000000312 36 1 -0.000000508 0.000001109 0.000000062 37 1 0.000001976 -0.000001090 0.000000078 38 1 0.000001384 -0.000001145 0.000000026 39 1 0.000000568 -0.000001498 -0.000000052 40 1 -0.000002225 -0.000000669 -0.000000202 41 1 -0.000001402 -0.000000308 -0.000000131 42 1 -0.000000293 0.000002217 0.000000143 43 1 0.000000977 0.000002363 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002561 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000039 Search for a local minimum. Step number 141 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 1.27D-11 DEPred=-1.85D-11 R=-6.87D-01 Trust test=-6.87D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.50494694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79410 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 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2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 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-2.58405 D41 2.44632 0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10411 -0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07995 0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 0.00001 0.00001 -2.88747 D48 0.27080 -0.00000 0.00000 0.00001 0.00001 0.27081 D49 -0.26608 0.00000 0.00000 0.00000 0.00000 -0.26607 D50 2.89220 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 0.00000 0.00000 0.00001 0.00001 2.29320 D52 -0.83171 0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04287 0.00000 0.00000 -0.00001 -0.00001 0.04287 D54 3.07869 0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52965 0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 0.00000 0.00000 -0.00001 -0.00001 0.50617 D57 1.20082 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04655 -0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22920 0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69895 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 -0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06328 0.00000 0.00000 0.00004 0.00004 -0.06324 D76 3.06192 0.00000 0.00000 0.00003 0.00003 3.06195 D77 1.27092 0.00000 0.00000 0.00004 0.00004 1.27096 D78 -1.88707 0.00000 0.00000 0.00003 0.00003 -1.88704 D79 -2.67957 0.00000 0.00000 0.00003 0.00003 -2.67953 D80 0.44563 0.00000 0.00000 0.00003 0.00003 0.44566 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95349 0.00000 0.00000 0.00004 0.00004 -2.95346 D86 0.18850 0.00000 0.00000 0.00003 0.00003 0.18854 D87 0.19844 0.00000 0.00000 0.00004 0.00004 0.19847 D88 -2.94275 0.00000 0.00000 0.00003 0.00003 -2.94272 D89 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 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 0.000040 0.000004 NO Predicted change in Energy=-1.901387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708077 5.250752 7.303194 2 9 0 -1.091588 8.017476 3.885164 3 9 0 3.926333 9.708384 4.030398 4 8 0 3.114433 5.636641 4.849337 5 1 0 3.289053 5.419100 3.912005 6 7 0 5.231337 7.470078 0.931294 7 7 0 4.367654 6.040612 2.442232 8 7 0 4.965564 7.083318 3.066995 9 7 0 2.060512 7.508356 8.471415 10 7 0 -0.517405 9.401921 15.385901 11 6 0 4.551008 6.321891 1.164610 12 6 0 5.469485 7.922550 2.151287 13 6 0 4.957402 7.164359 4.517657 14 6 0 3.556733 6.923833 5.050516 15 6 0 2.444216 8.031714 4.946884 16 6 0 1.085425 7.559548 4.605729 17 6 0 0.142492 8.435608 4.209667 18 6 0 0.383079 9.855023 4.363916 19 6 0 1.672043 10.260686 4.334277 20 6 0 2.684686 9.396688 4.460471 21 6 0 3.107287 7.546330 6.302345 22 6 0 2.326252 6.878731 7.363697 23 6 0 1.051693 5.472456 8.871407 24 6 0 1.337734 6.723956 9.342313 25 6 0 0.940409 7.282703 10.649323 26 6 0 0.404789 6.470872 11.657048 27 6 0 0.025994 7.010875 12.875450 28 6 0 0.185238 8.382415 13.105114 29 6 0 0.725830 9.203155 12.109325 30 6 0 1.099028 8.652054 10.893541 31 6 0 -0.203328 8.946359 14.366531 32 1 0 4.181085 5.675180 0.382433 33 1 0 5.988373 8.832232 2.413365 34 1 0 0.853048 6.506334 4.692652 35 1 0 -0.451566 10.488779 4.658479 36 1 0 3.749328 8.320829 6.709086 37 1 0 0.490850 4.681447 9.347164 38 1 0 0.289876 5.404118 11.500354 39 1 0 -0.386472 6.375171 13.650488 40 1 0 0.849771 10.264933 12.289464 41 1 0 1.518126 9.281375 10.117717 42 1 0 5.348599 8.135705 4.806486 43 1 0 5.602515 6.381451 4.924268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213043 0.000000 3 F 5.958383 5.297149 0.000000 4 O 2.854499 4.928349 4.231895 0.000000 5 H 3.745396 5.093358 4.337983 0.977961 0.000000 6 N 7.611824 7.000312 4.039492 4.815997 4.106533 7 N 5.596979 5.982756 4.021143 2.743703 1.926107 8 N 5.649328 6.183134 2.983139 2.948950 2.508855 9 N 2.566267 5.588259 5.295662 4.211119 5.163577 10 N 9.354952 11.597989 12.197876 11.763791 12.728011 11 C 6.849220 6.489631 4.480100 4.013792 3.155272 12 C 6.915840 6.786974 3.016882 4.248661 3.757881 13 C 4.688200 6.141509 2.787936 2.416706 2.489203 14 C 3.360251 4.915383 2.988473 1.375851 1.905802 15 C 3.718582 3.691797 2.418229 2.488993 2.934361 16 C 3.604795 2.338439 3.608221 2.806028 3.149404 17 C 4.707895 1.342792 3.996191 4.132291 4.369069 18 C 5.620879 2.404251 3.561935 5.048829 5.322247 19 C 5.823676 3.587666 2.340769 4.871095 5.121912 20 C 5.120901 4.061213 1.350483 3.804452 4.060453 21 C 2.868652 4.867782 3.241459 2.399625 3.204976 22 C 1.742446 5.007851 4.655972 2.913078 3.869326 23 C 1.714434 5.994448 7.045708 4.523152 5.440983 24 C 2.542733 6.111897 6.619977 4.952348 5.915956 25 C 3.989325 7.100898 7.655706 6.409036 7.374320 26 C 4.705666 8.064324 9.002696 7.374486 8.331320 27 C 6.080911 9.115234 10.036142 8.708931 9.670814 28 C 6.766730 9.315093 9.904769 9.180268 10.145352 29 C 6.299618 8.505625 8.704454 8.434031 9.385373 30 C 4.983010 7.370132 7.497480 7.048899 7.999377 31 C 8.197665 10.559872 11.156631 10.608429 11.573046 32 H 7.361579 6.749560 5.444198 4.592653 3.649545 33 H 7.420132 7.277078 2.763051 4.940171 4.602360 34 H 3.020346 2.591756 4.487403 2.427917 2.779497 35 H 6.252639 2.667392 4.491046 6.024618 6.344375 36 H 3.734306 5.612577 3.021921 3.326653 4.056543 37 H 2.446132 6.592924 8.083355 5.293962 6.157518 38 H 4.432941 8.168795 9.356856 7.229677 8.159554 39 H 6.777875 9.927533 11.056976 9.500633 10.452828 40 H 7.123312 8.913596 8.831032 9.050153 9.980681 41 H 4.919710 6.874065 6.560278 6.602130 7.520918 42 H 5.273510 6.506829 2.257980 3.352411 3.524453 43 H 4.701533 6.969027 3.831067 2.598251 2.702389 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179793 6.620289 6.150427 0.000000 10 N 15.675322 14.237302 13.681898 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408456 12 C 1.322811 2.200085 1.340435 7.192821 14.600904 13 C 3.609778 2.432694 1.452947 4.913503 12.373315 14 C 4.480030 2.870682 2.438154 3.779272 11.382430 15 C 4.920207 3.733280 3.284910 3.583777 10.937173 16 C 5.540583 4.214370 4.201188 3.987098 11.053303 17 C 6.129952 5.168348 5.137744 4.764567 11.237324 18 C 6.401286 5.841184 5.510310 5.019180 11.067986 19 C 5.660067 5.353053 4.748574 4.984189 11.299096 20 C 4.759448 4.262502 3.534949 4.476948 11.385009 21 C 5.776295 4.330841 3.759663 2.408744 9.954527 22 C 7.082726 5.393568 5.046729 1.301571 8.877423 23 C 9.192676 7.256217 7.183624 2.307075 7.767972 24 C 9.298499 7.566934 7.257404 1.377009 6.865712 25 C 10.624841 8.980264 8.586811 2.459437 5.389943 26 C 11.804057 10.040032 9.744987 3.737117 4.831753 27 C 13.037228 11.342110 10.982276 4.876707 3.509237 28 C 13.209745 11.690753 11.193883 5.074623 2.595205 29 C 12.175858 10.803575 10.209446 4.229433 3.510142 30 C 10.849857 9.430173 8.869377 2.845907 4.832852 31 C 14.567792 13.096799 12.564549 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560900 16.157614 33 H 2.150605 3.228113 2.128866 7.340349 14.523649 34 H 5.852011 4.199255 4.459649 4.091585 11.162802 35 H 7.436386 6.922631 6.593579 5.452700 10.782541 36 H 6.025198 4.877270 4.034289 2.572550 9.729383 37 H 10.053633 8.034614 8.076669 3.349953 7.730834 38 H 11.848681 9.954043 9.787917 4.091142 5.633081 39 H 13.947634 12.179435 11.880913 5.839061 3.491421 40 H 12.490690 11.277781 10.588501 4.862314 3.493120 41 H 10.072690 8.805420 8.150397 2.479534 5.649043 42 H 3.933691 3.307774 2.068832 4.963546 12.162949 43 H 4.155324 2.793127 2.085135 5.137894 12.490894 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056006 3.614081 1.517783 0.000000 15 C 4.654853 4.120622 2.693073 1.573479 0.000000 16 C 5.038190 5.037463 3.893089 2.590238 1.478392 17 C 5.759790 5.733847 4.989418 3.827471 2.450419 18 C 6.331683 5.873814 5.309212 4.374400 2.812933 19 C 5.818018 4.965167 4.518236 3.898672 2.437181 20 C 4.878549 3.906471 3.186190 2.687682 1.468869 21 C 5.475391 4.790908 2.598834 1.468530 1.585098 22 C 6.609712 6.175652 3.886448 2.620481 2.680350 23 C 8.506554 8.407131 6.088697 4.793842 4.887822 24 C 8.795545 8.379669 6.047583 4.835642 4.717450 25 C 10.194085 9.650831 7.331273 6.190362 5.944768 26 C 11.282933 10.868210 8.495770 7.333907 7.184831 27 C 12.573553 12.061112 9.705413 8.585062 8.351771 28 C 12.879494 12.170500 9.899577 8.852739 8.472467 29 C 11.946566 11.104266 8.927279 7.939528 7.458263 30 C 10.582907 9.801023 7.599486 6.570236 6.128384 31 C 14.275232 13.507078 11.260949 10.247771 9.827300 32 H 1.080222 3.136797 4.463228 4.872366 5.422562 33 H 3.150749 1.079561 2.876238 4.063180 4.429514 34 H 5.114295 5.456711 4.160450 2.759037 2.218837 35 H 7.388898 6.923177 6.350475 5.378568 3.808661 36 H 5.948080 4.887852 2.756670 2.177050 2.211846 37 H 9.280632 9.331248 7.031292 5.734903 5.865356 38 H 11.217271 10.980706 8.581509 7.387983 7.381966 39 H 13.426790 12.996855 10.610769 9.476783 9.301057 40 H 12.369685 11.384688 9.321328 8.419795 7.838558 41 H 9.905304 8.995757 6.904422 5.948987 5.399705 42 H 4.146002 2.666483 1.086265 2.176918 2.909633 43 H 3.904388 3.175234 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639434 3.736326 4.063112 3.647046 2.644790 22 C 3.099928 4.140119 4.651120 4.587264 3.859702 23 C 4.749010 5.598101 6.322294 6.625521 6.125571 24 C 4.816337 5.540976 5.958136 6.140085 5.726269 25 C 6.051669 6.590526 6.814234 7.020219 6.768554 26 C 7.167257 7.706651 8.040069 8.342158 8.096237 27 C 8.355341 8.782895 8.981252 9.285601 9.141806 28 C 8.586443 8.895710 8.866581 9.092089 9.055708 29 C 7.689909 7.958267 7.780344 7.903484 7.898071 30 C 6.382032 6.755441 6.678002 6.777904 6.667321 31 C 9.942705 10.175576 10.060907 10.290315 10.328283 32 H 5.565087 6.211113 6.910003 6.552803 5.720073 33 H 5.519519 6.128486 6.022464 4.935695 3.927290 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389708 4.380091 3.703765 2.710573 37 H 5.578368 6.372516 7.184028 7.592902 7.136258 38 H 7.267368 7.897201 8.411182 8.766373 8.440123 39 H 9.239962 9.677516 9.946959 10.301772 10.149778 40 H 8.149504 8.314433 7.949851 7.997571 8.087885 41 H 5.790849 6.124765 5.892675 5.867786 5.777420 42 H 4.306613 5.248780 5.273358 4.272656 2.967530 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491334 5.521348 4.950597 3.765263 2.421938 30 C 5.131745 4.136490 3.768436 2.486132 1.399973 31 C 8.829006 7.727454 6.621138 5.705849 4.230074 32 H 6.300763 7.323045 9.049689 9.458543 10.885548 33 H 5.007831 6.460115 8.795749 8.607183 9.783352 34 H 2.958767 3.073027 4.309333 4.679918 6.007688 35 H 4.901605 5.297823 6.721015 6.270071 6.935901 36 H 1.085128 2.129156 4.479519 3.911479 4.949060 37 H 4.931959 3.482944 1.080086 2.211125 2.943510 38 H 6.288575 4.840790 2.737955 2.738087 2.162528 39 H 8.220290 6.865580 5.071768 4.653484 3.404588 40 H 6.952177 6.157072 5.889967 4.632744 3.404698 41 H 4.482508 3.743046 4.034688 2.678467 2.147337 42 H 2.758339 4.153780 6.486900 6.217218 7.368751 43 H 3.079318 4.114851 6.092303 6.150186 7.437993 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916815 13.233456 13.607445 12.724205 11.350958 33 H 11.054325 12.178774 12.173423 11.038278 9.790380 34 H 6.978897 8.239949 8.644951 7.892785 6.566251 35 H 8.115226 8.935463 8.728570 7.652071 6.682357 36 H 6.252248 7.321423 7.322275 6.251609 4.964218 37 H 2.923185 4.253366 5.283252 5.303827 4.304286 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610640 9.731575 9.776931 8.708668 7.441619 43 H 8.506155 9.732166 10.013840 9.130668 7.814681 31 32 33 34 35 31 C 0.000000 32 H 15.015948 0.000000 33 H 13.462108 4.166288 0.000000 34 H 10.032626 5.508597 6.080832 0.000000 35 H 9.832952 7.932009 7.018369 4.190830 0.000000 36 H 8.640095 6.871129 4.871148 3.968228 5.152912 37 H 6.623096 9.745345 9.773911 5.012572 7.523099 38 H 4.583197 11.782324 11.260471 6.919310 8.556563 39 H 2.675307 14.049693 13.150998 9.044138 9.888490 40 H 2.676166 13.188664 11.224757 8.475767 7.744386 41 H 4.596527 10.717824 8.918625 6.129805 5.927967 42 H 11.084923 5.195144 2.573225 4.783074 6.261052 43 H 11.377297 4.811190 3.529851 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590239 2.280103 0.000000 39 H 8.311046 4.707121 2.454275 0.000000 40 H 6.582369 6.321492 4.956177 4.302434 0.000000 41 H 4.185651 4.775812 4.295743 4.955199 2.475998 42 H 2.492353 7.493155 8.823838 10.686762 8.987102 43 H 3.221966 6.970017 8.510242 10.583710 9.587289 41 42 43 41 H 0.000000 42 H 6.647876 0.000000 43 H 7.215518 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252942 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3148256690 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2806946850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000016 0.000021 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 413. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2460 1722. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 413. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2253 2162. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001644 -0.000000296 0.000000133 2 9 -0.000000194 -0.000002506 -0.000000168 3 9 -0.000001305 0.000001160 -0.000000036 4 8 0.000001464 0.000000501 0.000000145 5 1 0.000001688 0.000000653 0.000000162 6 7 0.000000405 0.000001944 0.000000101 7 7 0.000001272 0.000001404 0.000000235 8 7 0.000000557 0.000001834 0.000000032 9 7 0.000000065 0.000000001 0.000000073 10 7 -0.000001755 -0.000001502 -0.000000242 11 6 0.000001258 0.000001413 0.000000210 12 6 0.000000011 0.000002116 0.000000229 13 6 0.000000439 0.000001861 0.000000195 14 6 0.000000679 0.000001201 0.000000084 15 6 -0.000000275 -0.000000223 0.000000027 16 6 0.000000197 -0.000000887 -0.000000051 17 6 -0.000000407 -0.000001560 -0.000000193 18 6 -0.000001595 -0.000001359 -0.000000244 19 6 -0.000001897 -0.000000479 -0.000000150 20 6 -0.000001131 0.000000261 -0.000000036 21 6 -0.000000101 0.000000667 0.000000056 22 6 0.000000570 0.000000158 0.000000010 23 6 0.000001371 -0.000000723 0.000000084 24 6 0.000000501 -0.000000498 -0.000000018 25 6 0.000000034 -0.000000721 -0.000000045 26 6 0.000000581 -0.000001060 -0.000000020 27 6 0.000000107 -0.000001285 -0.000000099 28 6 -0.000000898 -0.000001077 -0.000000146 29 6 -0.000001409 -0.000000752 -0.000000128 30 6 -0.000000970 -0.000000550 -0.000000121 31 6 -0.000001304 -0.000001339 -0.000000171 32 1 0.000001698 0.000001132 0.000000200 33 1 -0.000000675 0.000002501 0.000000109 34 1 0.000000901 -0.000001016 -0.000000017 35 1 -0.000001931 -0.000002029 -0.000000241 36 1 -0.000000525 0.000001156 0.000000024 37 1 0.000001971 -0.000001078 0.000000047 38 1 0.000001305 -0.000001095 0.000000006 39 1 0.000000506 -0.000001501 -0.000000081 40 1 -0.000002171 -0.000000684 -0.000000198 41 1 -0.000001358 -0.000000300 -0.000000104 42 1 -0.000000285 0.000002164 0.000000121 43 1 0.000000963 0.000002394 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002506 RMS 0.000001003 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 0.000000040 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= -2.91D-11 DEPred=-1.90D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.65001542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 0.00000 0.00000 2.02659 A27 2.16561 -0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12496 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 -0.00000 0.00000 0.00000 0.00000 2.13130 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12272 -0.00000 0.00000 0.00000 0.00000 3.12272 D5 -0.84998 -0.00000 0.00000 -0.00001 -0.00001 -0.84999 D6 1.68292 0.00000 0.00000 -0.00001 -0.00001 1.68290 D7 2.90550 -0.00000 0.00000 -0.00001 -0.00001 2.90549 D8 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00710 D11 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D13 3.11875 0.00000 0.00000 0.00000 0.00000 3.11875 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D19 0.01826 -0.00000 0.00000 -0.00000 -0.00000 0.01825 D20 -0.84111 0.00000 0.00000 0.00001 0.00001 -0.84110 D21 -2.99361 -0.00000 0.00000 0.00001 0.00001 -2.99360 D22 1.21645 0.00000 0.00000 0.00001 0.00001 1.21646 D23 2.27304 0.00000 0.00000 0.00002 0.00002 2.27306 D24 0.12054 0.00000 0.00000 0.00002 0.00002 0.12056 D25 -1.95258 0.00000 0.00000 0.00002 0.00002 -1.95256 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13094 -0.00000 0.00000 -0.00001 -0.00001 -3.13095 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D30 1.17440 -0.00000 0.00000 0.00000 0.00000 1.17441 D31 -1.31616 0.00000 0.00000 0.00000 0.00000 -1.31616 D32 -2.62173 -0.00000 0.00000 0.00000 0.00000 -2.62172 D33 -2.99869 0.00000 0.00000 0.00000 0.00000 -2.99869 D34 0.79393 0.00000 0.00000 0.00000 0.00000 0.79394 D35 -0.51163 -0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 -0.00000 0.00000 0.00000 0.00000 -0.90097 D37 2.89165 0.00000 0.00000 0.00000 0.00000 2.89166 D38 1.58608 -0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03361 -0.00000 0.00000 -0.00000 -0.00000 -0.03362 D40 -2.58405 0.00000 0.00000 -0.00000 -0.00000 -2.58405 D41 2.44632 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0.00000 0.00000 -0.22920 D60 -2.56898 -0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00001 0.00001 -2.47649 D71 -0.25570 0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69895 D73 2.78065 0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 -0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06324 -0.00000 0.00000 -0.00004 -0.00004 -0.06328 D76 3.06195 -0.00000 0.00000 -0.00003 -0.00003 3.06191 D77 1.27096 -0.00000 0.00000 -0.00004 -0.00004 1.27092 D78 -1.88704 -0.00000 0.00000 -0.00003 -0.00003 -1.88707 D79 -2.67953 -0.00000 0.00000 -0.00003 -0.00003 -2.67957 D80 0.44566 -0.00000 0.00000 -0.00003 -0.00003 0.44563 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 0.00000 0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95346 -0.00000 0.00000 -0.00004 -0.00004 -2.95349 D86 0.18854 -0.00000 0.00000 -0.00004 -0.00004 0.18850 D87 0.19847 -0.00000 0.00000 -0.00004 -0.00004 0.19843 D88 -2.94272 -0.00000 0.00000 -0.00004 -0.00004 -2.94275 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02158 -0.00000 0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 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 0.000041 0.000004 NO Predicted change in Energy=-1.971610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708039 5.250771 7.303181 2 9 0 -1.091596 8.017426 3.885121 3 9 0 3.926302 9.708389 4.030379 4 8 0 3.114445 5.636643 4.849347 5 1 0 3.289065 5.419102 3.912016 6 7 0 5.231374 7.470079 0.931308 7 7 0 4.367665 6.040626 2.442244 8 7 0 4.965574 7.083332 3.067008 9 7 0 2.060506 7.508361 8.471418 10 7 0 -0.517354 9.401911 15.385928 11 6 0 4.551036 6.321897 1.164622 12 6 0 5.469510 7.922556 2.151302 13 6 0 4.957399 7.164380 4.517670 14 6 0 3.556729 6.923843 5.050519 15 6 0 2.444200 8.031708 4.946868 16 6 0 1.085417 7.559524 4.605703 17 6 0 0.142476 8.435573 4.209632 18 6 0 0.383046 9.854991 4.363882 19 6 0 1.672005 10.260667 4.334249 20 6 0 2.684658 9.396682 4.460450 21 6 0 3.107264 7.546344 6.302340 22 6 0 2.326234 6.878742 7.363693 23 6 0 1.051664 5.472471 8.871398 24 6 0 1.337723 6.723963 9.342313 25 6 0 0.940411 7.282706 10.649329 26 6 0 0.404744 6.470882 11.657035 27 6 0 0.025962 7.010882 12.875443 28 6 0 0.185267 8.382411 13.105132 29 6 0 0.725905 9.203143 12.109361 30 6 0 1.099089 8.652046 10.893571 31 6 0 -0.203286 8.946352 14.366554 32 1 0 4.181118 5.675184 0.382444 33 1 0 5.988401 8.832236 2.413381 34 1 0 0.853051 6.506308 4.692625 35 1 0 -0.451607 10.488737 4.658442 36 1 0 3.749291 8.320854 6.709080 37 1 0 0.490815 4.681464 9.347152 38 1 0 0.289782 5.404137 11.500323 39 1 0 -0.386541 6.375183 13.650466 40 1 0 0.849893 10.264912 12.289519 41 1 0 1.518221 9.281362 10.117762 42 1 0 5.348584 8.135732 4.806497 43 1 0 5.602517 6.381481 4.924291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213010 0.000000 3 F 5.958379 5.297147 0.000000 4 O 2.854501 4.928351 4.231895 0.000000 5 H 3.745395 5.093349 4.337979 0.977960 0.000000 6 N 7.611832 7.000325 4.039490 4.816005 4.106542 7 N 5.596981 5.982739 4.021127 2.743703 1.926110 8 N 5.649335 6.183135 2.983134 2.948952 2.508861 9 N 2.566267 5.588293 5.295672 4.211118 5.163575 10 N 9.354953 11.598065 12.197889 11.763790 12.728011 11 C 6.849223 6.489625 4.480087 4.013797 3.155279 12 C 6.915849 6.786991 3.016889 4.248668 3.757890 13 C 4.688210 6.141511 2.787937 2.416706 2.489207 14 C 3.360255 4.915384 2.988472 1.375851 1.905801 15 C 3.718569 3.691797 2.418230 2.488990 2.934353 16 C 3.604774 2.338439 3.608219 2.806028 3.149393 17 C 4.707865 1.342792 3.996190 4.132293 4.369061 18 C 5.620848 2.404252 3.561935 5.048829 5.322240 19 C 5.823652 3.587665 2.340770 4.871094 5.121906 20 C 5.120887 4.061213 1.350482 3.804452 4.060448 21 C 2.868653 4.867781 3.241461 2.399624 3.204975 22 C 1.742446 5.007856 4.655975 2.913078 3.869324 23 C 1.714434 5.994440 7.045709 4.523153 5.440982 24 C 2.542733 6.111921 6.619984 4.952348 5.915955 25 C 3.989325 7.100942 7.655716 6.409035 7.374319 26 C 4.705666 8.064334 9.002705 7.374486 8.331319 27 C 6.080911 9.115259 10.036152 8.708931 9.670813 28 C 6.766730 9.315159 9.904782 9.180268 10.145351 29 C 6.299619 8.505725 8.704468 8.434029 9.385373 30 C 4.983011 7.370225 7.497493 7.048898 7.999377 31 C 8.197666 10.559945 11.156645 10.608428 11.573045 32 H 7.361579 6.749545 5.444180 4.592657 3.649550 33 H 7.420145 7.277108 2.763074 4.940179 4.602370 34 H 3.020328 2.591755 4.487401 2.427917 2.779484 35 H 6.252600 2.667394 4.491046 6.024616 6.344366 36 H 3.734311 5.612575 3.021924 3.326654 4.056543 37 H 2.446132 6.592909 8.083354 5.293963 6.157517 38 H 4.432941 8.168768 9.356865 7.229679 8.159554 39 H 6.777875 9.927538 11.056986 9.500633 10.452826 40 H 7.123313 8.913724 8.831048 9.050150 9.980681 41 H 4.919711 6.874190 6.560292 6.602128 7.520919 42 H 5.273519 6.506831 2.257984 3.352411 3.524457 43 H 4.701552 6.969028 3.831069 2.598249 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179800 6.620285 6.150424 0.000000 10 N 15.675327 14.237297 13.681890 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408459 12 C 1.322811 2.200085 1.340435 7.192825 14.600903 13 C 3.609779 2.432694 1.452947 4.913496 12.373298 14 C 4.480034 2.870677 2.438155 3.779272 11.382428 15 C 4.920211 3.733264 3.284907 3.583792 10.937195 16 C 5.540590 4.214351 4.201186 3.987126 11.053349 17 C 6.129964 5.168331 5.137744 4.764597 11.237383 18 C 6.401301 5.841169 5.510312 5.019203 11.068040 19 C 5.660078 5.353037 4.748573 4.984204 11.299132 20 C 4.759454 4.262486 3.534947 4.476962 11.385033 21 C 5.776300 4.330836 3.759664 2.408743 9.954525 22 C 7.082732 5.393565 5.046729 1.301571 8.877423 23 C 9.192684 7.256217 7.183628 2.307075 7.767974 24 C 9.298506 7.566932 7.257404 1.377009 6.865712 25 C 10.624848 8.980260 8.586808 2.459437 5.389943 26 C 11.804065 10.040032 9.744990 3.737120 4.831753 27 C 13.037236 11.342108 10.982277 4.876709 3.509238 28 C 13.209751 11.690748 11.193877 5.074622 2.595205 29 C 12.175862 10.803568 10.209434 4.229430 3.510141 30 C 10.849862 9.430166 8.869366 2.845903 4.832852 31 C 14.567798 13.096794 12.564541 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157619 33 H 2.150605 3.228112 2.128866 7.340356 14.523649 34 H 5.852013 4.199236 4.459645 4.091618 11.162852 35 H 7.436403 6.922616 6.593580 5.452719 10.782600 36 H 6.025200 4.877266 4.034290 2.572542 9.729370 37 H 10.053641 8.034615 8.076673 3.349953 7.730837 38 H 11.848692 9.954046 9.787927 4.091147 5.633081 39 H 13.947642 12.179435 11.880917 5.839064 3.491422 40 H 12.490693 11.277772 10.588484 4.862309 3.493120 41 H 10.072694 8.805411 8.150380 2.479526 5.649042 42 H 3.933690 3.307774 2.068831 4.963537 12.162928 43 H 4.155322 2.793134 2.085135 5.137880 12.490864 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614086 1.517783 0.000000 15 C 4.654846 4.120631 2.693072 1.573476 0.000000 16 C 5.038181 5.037475 3.893089 2.590239 1.478392 17 C 5.759784 5.733864 4.989419 3.827471 2.450420 18 C 6.331679 5.873834 5.309213 4.374398 2.812933 19 C 5.818011 4.965185 4.518235 3.898669 2.437180 20 C 4.878540 3.906484 3.186189 2.687680 1.468870 21 C 5.475390 4.790914 2.598835 1.468531 1.585099 22 C 6.609712 6.175658 3.886447 2.620482 2.680353 23 C 8.506558 8.407139 6.088701 4.793845 4.887820 24 C 8.795548 8.379674 6.047579 4.835642 4.717460 25 C 10.194088 9.650835 7.331265 6.190362 5.944783 26 C 11.282937 10.868219 8.495772 7.333910 7.184838 27 C 12.573556 12.061118 9.705411 8.585064 8.351782 28 C 12.879497 12.170501 9.899564 8.852738 8.472488 29 C 11.946569 11.104262 8.927255 7.939523 7.458291 30 C 10.582910 9.801021 7.599463 6.570231 6.128411 31 C 14.275235 13.507078 11.260934 10.247769 9.827322 32 H 1.080222 3.136796 4.463228 4.872364 5.422550 33 H 3.150749 1.079561 2.876238 4.063188 4.429533 34 H 5.114284 5.456718 4.160450 2.759039 2.218837 35 H 7.388895 6.923198 6.350474 5.378564 3.808659 36 H 5.948078 4.887856 2.756672 2.177050 2.211845 37 H 9.280636 9.331256 7.031297 5.734906 5.865351 38 H 11.217275 10.980720 8.581524 7.387991 7.381965 39 H 13.426794 12.996864 10.610772 9.476787 9.301064 40 H 12.369687 11.384680 9.321295 8.419788 7.838593 41 H 9.905307 8.995750 6.904389 5.948980 5.399742 42 H 4.146002 2.666482 1.086265 2.176917 2.909634 43 H 3.904391 3.175228 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384524 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736325 4.063107 3.647040 2.644789 22 C 3.099936 4.140123 4.651118 4.587261 3.859703 23 C 4.749009 5.598094 6.322280 6.625509 6.125567 24 C 4.816358 5.540996 5.958147 6.140092 5.726277 25 C 6.051700 6.590561 6.814261 7.020236 6.768568 26 C 7.167269 7.706660 8.040071 8.342159 8.096243 27 C 8.355361 8.782915 8.981266 9.285610 9.141817 28 C 8.586485 8.895762 8.866626 9.092119 9.055729 29 C 7.689969 7.958346 7.780418 7.903533 7.898102 30 C 6.382091 6.755517 6.678071 6.777950 6.667350 31 C 9.942750 10.175633 10.060957 10.290349 10.328307 32 H 5.565071 6.211098 6.909991 6.552790 5.720059 33 H 5.519541 6.128515 6.022499 4.935729 3.927316 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308400 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389705 4.380084 3.703756 2.710569 37 H 5.578362 6.372502 7.184008 7.592885 7.136251 38 H 7.267359 7.897181 8.411158 8.766358 8.440122 39 H 9.239971 9.677520 9.946957 10.301771 10.149784 40 H 8.149578 8.314535 7.949950 7.997637 8.087923 41 H 5.790927 6.124870 5.892776 5.867854 5.777460 42 H 4.306615 5.248782 5.273360 4.272657 2.967532 43 H 4.679047 5.877251 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093684 4.721362 3.029043 2.508473 1.400524 27 C 7.279205 5.973952 4.410345 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794739 29 C 6.491329 5.521346 4.950599 3.765263 2.421938 30 C 5.131739 4.136488 3.768439 2.486132 1.399974 31 C 8.829004 7.727454 6.621139 5.705849 4.230074 32 H 6.300759 7.323045 9.049691 9.458546 10.885551 33 H 5.007841 6.460124 8.795760 8.607191 9.783358 34 H 2.958773 3.073041 4.309340 4.679945 6.007724 35 H 4.901596 5.297815 6.720993 6.270078 6.935926 36 H 1.085128 2.129154 4.479520 3.911475 4.949052 37 H 4.931959 3.482944 1.080086 2.211126 2.943512 38 H 6.288583 4.840795 2.737951 2.738088 2.162528 39 H 8.220294 6.865583 5.071766 4.653484 3.404588 40 H 6.952168 6.157068 5.889970 4.632744 3.404698 41 H 4.482498 3.743041 4.034693 2.678468 2.147337 42 H 2.758340 4.153779 6.486903 6.217212 7.368740 43 H 3.079320 4.114850 6.092309 6.150178 7.437977 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916817 13.233459 13.607450 12.724212 11.350965 33 H 11.054337 12.178783 12.173424 11.038273 9.790377 34 H 6.978915 8.239975 8.644998 7.892849 6.566313 35 H 8.115220 8.935472 8.728619 7.652155 6.682434 36 H 6.252251 7.321423 7.322263 6.251586 4.964194 37 H 2.923181 4.253365 5.283255 5.303833 4.304292 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610642 9.731571 9.776914 8.708637 7.441590 43 H 8.506156 9.732160 10.013815 9.130628 7.814643 31 32 33 34 35 31 C 0.000000 32 H 15.015954 0.000000 33 H 13.462109 4.166288 0.000000 34 H 10.032676 5.508579 6.080848 0.000000 35 H 9.833008 7.931998 7.018405 4.190829 0.000000 36 H 8.640082 6.871126 4.871156 3.968233 5.152900 37 H 6.623099 9.745347 9.773922 5.012573 7.523070 38 H 4.583196 11.782325 11.260490 6.919307 8.556526 39 H 2.675308 14.049694 13.151010 9.044153 9.888480 40 H 2.676166 13.188673 11.224746 8.475843 7.744503 41 H 4.596527 10.717833 8.918616 6.129885 5.928081 42 H 11.084903 5.195143 2.573225 4.783075 6.261052 43 H 11.377269 4.811195 3.529841 4.756750 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590254 2.280091 0.000000 39 H 8.311051 4.707117 2.454274 0.000000 40 H 6.582337 6.321499 4.956177 4.302434 0.000000 41 H 4.185613 4.775821 4.295743 4.955198 2.475997 42 H 2.492355 7.493159 8.823854 10.686767 8.987060 43 H 3.221970 6.970026 8.510262 10.583713 9.587234 41 42 43 41 H 0.000000 42 H 6.647833 0.000000 43 H 7.215464 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252933 0.0642912 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3141699417 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2800389734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000016 -0.000021 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2631 2503. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1803 1311. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001687 -0.000000323 0.000000057 2 9 -0.000000120 -0.000002490 -0.000000201 3 9 -0.000001461 0.000001093 -0.000000003 4 8 0.000001558 0.000000668 0.000000145 5 1 0.000001742 0.000000666 0.000000169 6 7 0.000000366 0.000001878 0.000000219 7 7 0.000001410 0.000001323 0.000000138 8 7 0.000000559 0.000001822 0.000000303 9 7 -0.000000110 0.000000007 -0.000000080 10 7 -0.000001706 -0.000001512 -0.000000210 11 6 0.000001141 0.000001450 0.000000158 12 6 -0.000000016 0.000002172 0.000000067 13 6 0.000000410 0.000001930 0.000000126 14 6 0.000000454 0.000000609 0.000000122 15 6 -0.000000162 0.000000441 -0.000000045 16 6 0.000000073 -0.000000898 -0.000000053 17 6 -0.000000545 -0.000001628 -0.000000094 18 6 -0.000001415 -0.000001463 -0.000000162 19 6 -0.000001697 -0.000000488 -0.000000169 20 6 -0.000001234 0.000000242 -0.000000091 21 6 0.000000235 0.000000632 0.000000044 22 6 0.000000404 0.000000124 0.000000081 23 6 0.000001490 -0.000000681 0.000000015 24 6 0.000000501 -0.000000447 0.000000024 25 6 0.000000034 -0.000000665 -0.000000047 26 6 0.000000555 -0.000000996 -0.000000047 27 6 0.000000130 -0.000001196 -0.000000056 28 6 -0.000000865 -0.000001155 -0.000000134 29 6 -0.000001439 -0.000000798 -0.000000178 30 6 -0.000000960 -0.000000589 -0.000000092 31 6 -0.000001402 -0.000001322 -0.000000197 32 1 0.000001714 0.000001121 0.000000193 33 1 -0.000000668 0.000002562 0.000000150 34 1 0.000000882 -0.000001097 -0.000000005 35 1 -0.000002024 -0.000001968 -0.000000312 36 1 -0.000000508 0.000001109 0.000000063 37 1 0.000001976 -0.000001090 0.000000078 38 1 0.000001385 -0.000001146 0.000000026 39 1 0.000000570 -0.000001498 -0.000000051 40 1 -0.000002226 -0.000000669 -0.000000202 41 1 -0.000001403 -0.000000308 -0.000000131 42 1 -0.000000293 0.000002217 0.000000143 43 1 0.000000977 0.000002363 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002562 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000041 Search for a local minimum. Step number 143 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 2.46D-11 DEPred=-1.97D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.74060763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79410 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 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2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 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0.00000 -2.58405 D41 2.44632 0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10411 -0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07995 0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 0.00001 0.00001 -2.88747 D48 0.27080 -0.00000 0.00000 0.00001 0.00001 0.27081 D49 -0.26608 0.00000 0.00000 0.00001 0.00001 -0.26607 D50 2.89220 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 0.00000 0.00000 0.00001 0.00001 2.29320 D52 -0.83171 0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04287 0.00000 0.00000 -0.00001 -0.00001 0.04287 D54 3.07869 0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52964 0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 0.00000 0.00000 -0.00001 -0.00001 0.50617 D57 1.20082 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04655 -0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 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0.00000 0.00004 0.00004 1.27096 D78 -1.88707 0.00000 0.00000 0.00003 0.00003 -1.88704 D79 -2.67957 0.00000 0.00000 0.00004 0.00004 -2.67953 D80 0.44563 0.00000 0.00000 0.00003 0.00003 0.44566 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95349 0.00000 0.00000 0.00004 0.00004 -2.95346 D86 0.18850 0.00000 0.00000 0.00004 0.00004 0.18854 D87 0.19843 0.00000 0.00000 0.00004 0.00004 0.19847 D88 -2.94275 0.00000 0.00000 0.00004 0.00004 -2.94272 D89 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.026181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708078 5.250752 7.303194 2 9 0 -1.091588 8.017477 3.885164 3 9 0 3.926333 9.708384 4.030399 4 8 0 3.114433 5.636641 4.849337 5 1 0 3.289053 5.419100 3.912005 6 7 0 5.231336 7.470078 0.931294 7 7 0 4.367653 6.040611 2.442232 8 7 0 4.965564 7.083318 3.066995 9 7 0 2.060512 7.508356 8.471415 10 7 0 -0.517406 9.401921 15.385901 11 6 0 4.551008 6.321891 1.164610 12 6 0 5.469484 7.922550 2.151287 13 6 0 4.957402 7.164358 4.517657 14 6 0 3.556733 6.923832 5.050516 15 6 0 2.444217 8.031715 4.946884 16 6 0 1.085425 7.559548 4.605729 17 6 0 0.142492 8.435609 4.209667 18 6 0 0.383080 9.855023 4.363917 19 6 0 1.672044 10.260686 4.334277 20 6 0 2.684686 9.396688 4.460472 21 6 0 3.107288 7.546330 6.302345 22 6 0 2.326253 6.878731 7.363697 23 6 0 1.051694 5.472456 8.871407 24 6 0 1.337734 6.723956 9.342313 25 6 0 0.940409 7.282703 10.649323 26 6 0 0.404789 6.470872 11.657048 27 6 0 0.025994 7.010875 12.875450 28 6 0 0.185238 8.382415 13.105114 29 6 0 0.725829 9.203155 12.109324 30 6 0 1.099028 8.652054 10.893540 31 6 0 -0.203329 8.946359 14.366530 32 1 0 4.181085 5.675180 0.382432 33 1 0 5.988373 8.832232 2.413365 34 1 0 0.853048 6.506334 4.692652 35 1 0 -0.451565 10.488779 4.658479 36 1 0 3.749328 8.320828 6.709086 37 1 0 0.490851 4.681447 9.347165 38 1 0 0.289877 5.404118 11.500355 39 1 0 -0.386472 6.375170 13.650488 40 1 0 0.849770 10.264933 12.289463 41 1 0 1.518125 9.281375 10.117716 42 1 0 5.348599 8.135705 4.806486 43 1 0 5.602515 6.381451 4.924268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213044 0.000000 3 F 5.958383 5.297149 0.000000 4 O 2.854499 4.928349 4.231895 0.000000 5 H 3.745396 5.093358 4.337983 0.977961 0.000000 6 N 7.611824 7.000312 4.039492 4.815997 4.106533 7 N 5.596979 5.982756 4.021143 2.743703 1.926107 8 N 5.649328 6.183134 2.983139 2.948950 2.508855 9 N 2.566267 5.588259 5.295662 4.211119 5.163577 10 N 9.354952 11.597987 12.197875 11.763791 12.728011 11 C 6.849220 6.489631 4.480100 4.013792 3.155272 12 C 6.915839 6.786973 3.016882 4.248661 3.757881 13 C 4.688200 6.141509 2.787936 2.416706 2.489203 14 C 3.360251 4.915383 2.988473 1.375851 1.905802 15 C 3.718582 3.691797 2.418229 2.488993 2.934361 16 C 3.604796 2.338439 3.608221 2.806028 3.149404 17 C 4.707896 1.342792 3.996191 4.132291 4.369070 18 C 5.620879 2.404251 3.561935 5.048829 5.322247 19 C 5.823676 3.587666 2.340769 4.871095 5.121912 20 C 5.120901 4.061213 1.350483 3.804452 4.060453 21 C 2.868652 4.867782 3.241459 2.399625 3.204976 22 C 1.742446 5.007851 4.655972 2.913078 3.869326 23 C 1.714434 5.994448 7.045708 4.523152 5.440983 24 C 2.542733 6.111896 6.619977 4.952348 5.915956 25 C 3.989325 7.100897 7.655706 6.409036 7.374320 26 C 4.705666 8.064323 9.002696 7.374486 8.331320 27 C 6.080911 9.115233 10.036141 8.708931 9.670814 28 C 6.766730 9.315092 9.904769 9.180268 10.145352 29 C 6.299618 8.505624 8.704454 8.434031 9.385373 30 C 4.983010 7.370130 7.497480 7.048899 7.999377 31 C 8.197665 10.559870 11.156631 10.608429 11.573046 32 H 7.361579 6.749560 5.444198 4.592653 3.649545 33 H 7.420132 7.277078 2.763051 4.940171 4.602360 34 H 3.020346 2.591756 4.487403 2.427917 2.779498 35 H 6.252640 2.667392 4.491046 6.024618 6.344375 36 H 3.734306 5.612577 3.021921 3.326653 4.056543 37 H 2.446132 6.592925 8.083355 5.293962 6.157518 38 H 4.432941 8.168795 9.356856 7.229677 8.159554 39 H 6.777875 9.927533 11.056976 9.500633 10.452828 40 H 7.123312 8.913594 8.831032 9.050153 9.980681 41 H 4.919710 6.874063 6.560277 6.602130 7.520918 42 H 5.273510 6.506829 2.257980 3.352411 3.524453 43 H 4.701533 6.969027 3.831067 2.598251 2.702389 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179793 6.620289 6.150427 0.000000 10 N 15.675322 14.237302 13.681898 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408456 12 C 1.322811 2.200085 1.340435 7.192821 14.600904 13 C 3.609778 2.432694 1.452947 4.913503 12.373316 14 C 4.480030 2.870682 2.438154 3.779272 11.382430 15 C 4.920206 3.733280 3.284910 3.583777 10.937173 16 C 5.540583 4.214370 4.201188 3.987097 11.053303 17 C 6.129952 5.168349 5.137744 4.764566 11.237323 18 C 6.401285 5.841185 5.510310 5.019180 11.067985 19 C 5.660067 5.353053 4.748574 4.984189 11.299095 20 C 4.759448 4.262502 3.534949 4.476948 11.385009 21 C 5.776295 4.330841 3.759663 2.408744 9.954527 22 C 7.082726 5.393569 5.046729 1.301571 8.877423 23 C 9.192676 7.256217 7.183624 2.307075 7.767972 24 C 9.298499 7.566934 7.257404 1.377009 6.865712 25 C 10.624841 8.980264 8.586811 2.459437 5.389943 26 C 11.804057 10.040032 9.744987 3.737117 4.831753 27 C 13.037228 11.342110 10.982276 4.876707 3.509237 28 C 13.209745 11.690753 11.193883 5.074623 2.595205 29 C 12.175858 10.803575 10.209446 4.229433 3.510142 30 C 10.849857 9.430173 8.869377 2.845907 4.832852 31 C 14.567792 13.096799 12.564549 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560900 16.157614 33 H 2.150605 3.228113 2.128866 7.340348 14.523649 34 H 5.852011 4.199255 4.459649 4.091585 11.162801 35 H 7.436386 6.922631 6.593579 5.452699 10.782540 36 H 6.025198 4.877270 4.034289 2.572550 9.729383 37 H 10.053633 8.034614 8.076668 3.349953 7.730834 38 H 11.848681 9.954043 9.787917 4.091142 5.633081 39 H 13.947634 12.179435 11.880913 5.839061 3.491421 40 H 12.490690 11.277781 10.588501 4.862314 3.493120 41 H 10.072690 8.805420 8.150397 2.479534 5.649043 42 H 3.933691 3.307774 2.068832 4.963546 12.162949 43 H 4.155324 2.793127 2.085135 5.137894 12.490894 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056006 3.614081 1.517783 0.000000 15 C 4.654854 4.120621 2.693073 1.573479 0.000000 16 C 5.038191 5.037463 3.893089 2.590238 1.478392 17 C 5.759791 5.733847 4.989418 3.827471 2.450419 18 C 6.331683 5.873814 5.309212 4.374400 2.812933 19 C 5.818018 4.965167 4.518236 3.898672 2.437181 20 C 4.878549 3.906471 3.186190 2.687682 1.468869 21 C 5.475391 4.790908 2.598834 1.468530 1.585098 22 C 6.609712 6.175652 3.886448 2.620481 2.680350 23 C 8.506554 8.407131 6.088697 4.793842 4.887822 24 C 8.795545 8.379668 6.047583 4.835642 4.717450 25 C 10.194085 9.650831 7.331273 6.190362 5.944768 26 C 11.282933 10.868210 8.495770 7.333907 7.184831 27 C 12.573553 12.061112 9.705414 8.585062 8.351771 28 C 12.879493 12.170500 9.899578 8.852739 8.472467 29 C 11.946566 11.104266 8.927279 7.939528 7.458263 30 C 10.582907 9.801024 7.599486 6.570236 6.128383 31 C 14.275232 13.507078 11.260950 10.247771 9.827300 32 H 1.080222 3.136797 4.463228 4.872366 5.422562 33 H 3.150749 1.079561 2.876238 4.063179 4.429513 34 H 5.114295 5.456711 4.160450 2.759037 2.218837 35 H 7.388898 6.923176 6.350475 5.378568 3.808661 36 H 5.948080 4.887852 2.756670 2.177050 2.211846 37 H 9.280632 9.331248 7.031292 5.734903 5.865356 38 H 11.217271 10.980706 8.581509 7.387983 7.381966 39 H 13.426790 12.996855 10.610769 9.476783 9.301057 40 H 12.369684 11.384688 9.321329 8.419795 7.838558 41 H 9.905304 8.995757 6.904423 5.948987 5.399704 42 H 4.146002 2.666483 1.086265 2.176918 2.909633 43 H 3.904388 3.175234 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639434 3.736326 4.063112 3.647046 2.644790 22 C 3.099928 4.140119 4.651120 4.587264 3.859702 23 C 4.749010 5.598101 6.322294 6.625521 6.125571 24 C 4.816337 5.540976 5.958135 6.140085 5.726269 25 C 6.051669 6.590526 6.814233 7.020219 6.768554 26 C 7.167257 7.706651 8.040069 8.342158 8.096236 27 C 8.355341 8.782894 8.981252 9.285601 9.141806 28 C 8.586442 8.895709 8.866580 9.092088 9.055707 29 C 7.689908 7.958265 7.780343 7.903483 7.898071 30 C 6.382031 6.755440 6.678001 6.777903 6.667321 31 C 9.942704 10.175575 10.060906 10.290315 10.328283 32 H 5.565087 6.211113 6.910004 6.552804 5.720073 33 H 5.519519 6.128485 6.022463 4.935695 3.927289 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389708 4.380092 3.703765 2.710573 37 H 5.578368 6.372516 7.184028 7.592902 7.136258 38 H 7.267368 7.897201 8.411182 8.766373 8.440123 39 H 9.239962 9.677516 9.946959 10.301772 10.149778 40 H 8.149503 8.314431 7.949849 7.997570 8.087884 41 H 5.790848 6.124764 5.892674 5.867785 5.777420 42 H 4.306613 5.248780 5.273358 4.272656 2.967530 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491334 5.521348 4.950597 3.765263 2.421938 30 C 5.131745 4.136490 3.768436 2.486132 1.399973 31 C 8.829006 7.727454 6.621138 5.705849 4.230074 32 H 6.300763 7.323045 9.049689 9.458543 10.885548 33 H 5.007830 6.460115 8.795749 8.607183 9.783352 34 H 2.958767 3.073027 4.309333 4.679917 6.007687 35 H 4.901605 5.297823 6.721015 6.270071 6.935901 36 H 1.085128 2.129156 4.479519 3.911480 4.949060 37 H 4.931959 3.482944 1.080086 2.211125 2.943510 38 H 6.288575 4.840790 2.737955 2.738087 2.162528 39 H 8.220290 6.865580 5.071768 4.653484 3.404588 40 H 6.952177 6.157072 5.889967 4.632744 3.404698 41 H 4.482508 3.743046 4.034688 2.678467 2.147337 42 H 2.758339 4.153780 6.486900 6.217218 7.368751 43 H 3.079318 4.114851 6.092303 6.150186 7.437993 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916815 13.233456 13.607445 12.724205 11.350958 33 H 11.054325 12.178774 12.173422 11.038278 9.790380 34 H 6.978896 8.239949 8.644950 7.892784 6.566250 35 H 8.115225 8.935462 8.728569 7.652070 6.682356 36 H 6.252248 7.321423 7.322275 6.251609 4.964218 37 H 2.923185 4.253366 5.283252 5.303827 4.304286 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610640 9.731575 9.776932 8.708668 7.441620 43 H 8.506155 9.732166 10.013840 9.130669 7.814682 31 32 33 34 35 31 C 0.000000 32 H 15.015948 0.000000 33 H 13.462108 4.166288 0.000000 34 H 10.032625 5.508597 6.080832 0.000000 35 H 9.832951 7.932009 7.018368 4.190830 0.000000 36 H 8.640095 6.871129 4.871147 3.968228 5.152912 37 H 6.623096 9.745345 9.773911 5.012572 7.523099 38 H 4.583197 11.782324 11.260471 6.919310 8.556563 39 H 2.675307 14.049693 13.150997 9.044138 9.888490 40 H 2.676166 13.188664 11.224757 8.475766 7.744384 41 H 4.596527 10.717824 8.918625 6.129804 5.927965 42 H 11.084923 5.195145 2.573225 4.783074 6.261052 43 H 11.377298 4.811190 3.529851 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590239 2.280103 0.000000 39 H 8.311046 4.707121 2.454275 0.000000 40 H 6.582369 6.321491 4.956177 4.302434 0.000000 41 H 4.185651 4.775812 4.295743 4.955199 2.475998 42 H 2.492353 7.493155 8.823838 10.686763 8.987103 43 H 3.221966 6.970017 8.510242 10.583710 9.587289 41 42 43 41 H 0.000000 42 H 6.647876 0.000000 43 H 7.215519 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252943 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3148363977 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2807054135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000016 0.000022 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1991. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1991. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3336 361. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001643 -0.000000296 0.000000134 2 9 -0.000000195 -0.000002506 -0.000000167 3 9 -0.000001302 0.000001161 -0.000000035 4 8 0.000001463 0.000000498 0.000000145 5 1 0.000001687 0.000000653 0.000000162 6 7 0.000000405 0.000001945 0.000000099 7 7 0.000001270 0.000001405 0.000000237 8 7 0.000000557 0.000001834 0.000000028 9 7 0.000000068 0.000000001 0.000000076 10 7 -0.000001756 -0.000001502 -0.000000243 11 6 0.000001260 0.000001414 0.000000211 12 6 0.000000011 0.000002115 0.000000231 13 6 0.000000439 0.000001859 0.000000196 14 6 0.000000684 0.000001212 0.000000083 15 6 -0.000000278 -0.000000235 0.000000028 16 6 0.000000199 -0.000000887 -0.000000051 17 6 -0.000000404 -0.000001558 -0.000000194 18 6 -0.000001597 -0.000001357 -0.000000244 19 6 -0.000001900 -0.000000480 -0.000000149 20 6 -0.000001130 0.000000262 -0.000000038 21 6 -0.000000108 0.000000667 0.000000056 22 6 0.000000573 0.000000158 0.000000008 23 6 0.000001369 -0.000000724 0.000000085 24 6 0.000000501 -0.000000499 -0.000000019 25 6 0.000000034 -0.000000722 -0.000000045 26 6 0.000000582 -0.000001061 -0.000000019 27 6 0.000000106 -0.000001287 -0.000000100 28 6 -0.000000898 -0.000001075 -0.000000146 29 6 -0.000001408 -0.000000751 -0.000000128 30 6 -0.000000970 -0.000000549 -0.000000121 31 6 -0.000001303 -0.000001339 -0.000000170 32 1 0.000001698 0.000001132 0.000000200 33 1 -0.000000675 0.000002500 0.000000108 34 1 0.000000901 -0.000001015 -0.000000017 35 1 -0.000001930 -0.000002029 -0.000000240 36 1 -0.000000526 0.000001157 0.000000023 37 1 0.000001971 -0.000001077 0.000000046 38 1 0.000001303 -0.000001095 0.000000006 39 1 0.000000505 -0.000001501 -0.000000082 40 1 -0.000002170 -0.000000685 -0.000000198 41 1 -0.000001358 -0.000000300 -0.000000104 42 1 -0.000000285 0.000002163 0.000000121 43 1 0.000000963 0.000002395 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002506 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000041 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= -7.28D-11 DEPred=-2.03D-11 R= 3.59D+00 Trust test= 3.59D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.88742247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 0.00000 0.00000 2.02659 A27 2.16561 -0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12496 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 -0.00000 0.00000 0.00000 0.00000 2.13130 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12272 -0.00000 0.00000 0.00000 0.00000 3.12272 D5 -0.84998 -0.00000 0.00000 -0.00001 -0.00001 -0.84999 D6 1.68292 0.00000 0.00000 -0.00001 -0.00001 1.68290 D7 2.90550 -0.00000 0.00000 -0.00001 -0.00001 2.90549 D8 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00710 D11 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D13 3.11875 0.00000 0.00000 0.00000 0.00000 3.11875 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D19 0.01826 -0.00000 0.00000 -0.00000 -0.00000 0.01825 D20 -0.84111 0.00000 0.00000 0.00001 0.00001 -0.84110 D21 -2.99361 -0.00000 0.00000 0.00002 0.00002 -2.99360 D22 1.21645 0.00000 0.00000 0.00002 0.00002 1.21646 D23 2.27304 0.00000 0.00000 0.00002 0.00002 2.27306 D24 0.12054 0.00000 0.00000 0.00002 0.00002 0.12056 D25 -1.95258 0.00000 0.00000 0.00002 0.00002 -1.95256 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13094 -0.00000 0.00000 -0.00001 -0.00001 -3.13095 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D30 1.17440 -0.00000 0.00000 0.00000 0.00000 1.17441 D31 -1.31616 0.00000 0.00000 0.00000 0.00000 -1.31615 D32 -2.62173 -0.00000 0.00000 0.00000 0.00000 -2.62172 D33 -2.99869 0.00000 0.00000 0.00000 0.00000 -2.99869 D34 0.79393 0.00000 0.00000 0.00000 0.00000 0.79394 D35 -0.51163 -0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 -0.00000 0.00000 0.00000 0.00000 -0.90097 D37 2.89165 0.00000 0.00000 0.00000 0.00000 2.89166 D38 1.58608 -0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03361 -0.00000 0.00000 -0.00000 -0.00000 -0.03362 D40 -2.58405 0.00000 0.00000 -0.00000 -0.00000 -2.58405 D41 2.44632 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0.00000 0.00000 -0.22920 D60 -2.56898 -0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00001 0.00001 -2.47649 D71 -0.25570 0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69895 D73 2.78065 0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 -0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06324 -0.00000 0.00000 -0.00004 -0.00004 -0.06328 D76 3.06195 -0.00000 0.00000 -0.00003 -0.00003 3.06191 D77 1.27096 -0.00000 0.00000 -0.00004 -0.00004 1.27092 D78 -1.88704 -0.00000 0.00000 -0.00003 -0.00003 -1.88707 D79 -2.67953 -0.00000 0.00000 -0.00004 -0.00004 -2.67957 D80 0.44566 -0.00000 0.00000 -0.00003 -0.00003 0.44563 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 0.00000 0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95346 -0.00000 0.00000 -0.00004 -0.00004 -2.95349 D86 0.18854 -0.00000 0.00000 -0.00004 -0.00004 0.18850 D87 0.19847 -0.00000 0.00000 -0.00004 -0.00004 0.19843 D88 -2.94272 -0.00000 0.00000 -0.00004 -0.00004 -2.94275 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02158 -0.00000 0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.098980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708038 5.250771 7.303181 2 9 0 -1.091597 8.017425 3.885121 3 9 0 3.926302 9.708389 4.030379 4 8 0 3.114446 5.636643 4.849348 5 1 0 3.289065 5.419102 3.912016 6 7 0 5.231374 7.470079 0.931309 7 7 0 4.367665 6.040626 2.442244 8 7 0 4.965574 7.083333 3.067008 9 7 0 2.060506 7.508361 8.471418 10 7 0 -0.517353 9.401911 15.385929 11 6 0 4.551037 6.321898 1.164623 12 6 0 5.469510 7.922557 2.151302 13 6 0 4.957399 7.164380 4.517670 14 6 0 3.556729 6.923843 5.050519 15 6 0 2.444200 8.031708 4.946868 16 6 0 1.085416 7.559524 4.605702 17 6 0 0.142476 8.435572 4.209632 18 6 0 0.383045 9.854990 4.363882 19 6 0 1.672005 10.260667 4.334249 20 6 0 2.684658 9.396682 4.460450 21 6 0 3.107264 7.546344 6.302340 22 6 0 2.326233 6.878742 7.363693 23 6 0 1.051663 5.472472 8.871398 24 6 0 1.337723 6.723963 9.342313 25 6 0 0.940411 7.282706 10.649329 26 6 0 0.404744 6.470883 11.657035 27 6 0 0.025962 7.010882 12.875443 28 6 0 0.185267 8.382411 13.105132 29 6 0 0.725906 9.203143 12.109362 30 6 0 1.099090 8.652046 10.893572 31 6 0 -0.203285 8.946352 14.366555 32 1 0 4.181118 5.675184 0.382444 33 1 0 5.988402 8.832237 2.413381 34 1 0 0.853051 6.506307 4.692624 35 1 0 -0.451608 10.488737 4.658442 36 1 0 3.749290 8.320855 6.709080 37 1 0 0.490815 4.681464 9.347152 38 1 0 0.289780 5.404137 11.500322 39 1 0 -0.386543 6.375184 13.650465 40 1 0 0.849895 10.264912 12.289520 41 1 0 1.518223 9.281362 10.117763 42 1 0 5.348584 8.135733 4.806497 43 1 0 5.602517 6.381482 4.924291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213009 0.000000 3 F 5.958379 5.297146 0.000000 4 O 2.854501 4.928351 4.231895 0.000000 5 H 3.745395 5.093349 4.337979 0.977960 0.000000 6 N 7.611832 7.000325 4.039490 4.816005 4.106542 7 N 5.596981 5.982739 4.021126 2.743703 1.926110 8 N 5.649335 6.183135 2.983134 2.948952 2.508861 9 N 2.566267 5.588293 5.295672 4.211118 5.163575 10 N 9.354953 11.598066 12.197890 11.763790 12.728011 11 C 6.849223 6.489625 4.480087 4.013797 3.155279 12 C 6.915849 6.786991 3.016889 4.248668 3.757890 13 C 4.688211 6.141511 2.787938 2.416706 2.489207 14 C 3.360255 4.915384 2.988472 1.375851 1.905801 15 C 3.718569 3.691797 2.418230 2.488990 2.934352 16 C 3.604773 2.338439 3.608219 2.806028 3.149393 17 C 4.707865 1.342792 3.996190 4.132293 4.369061 18 C 5.620847 2.404252 3.561935 5.048829 5.322240 19 C 5.823651 3.587665 2.340770 4.871094 5.121906 20 C 5.120887 4.061213 1.350482 3.804452 4.060448 21 C 2.868653 4.867781 3.241461 2.399624 3.204975 22 C 1.742446 5.007856 4.655975 2.913078 3.869324 23 C 1.714434 5.994440 7.045709 4.523153 5.440982 24 C 2.542733 6.111921 6.619984 4.952348 5.915955 25 C 3.989325 7.100942 7.655716 6.409035 7.374319 26 C 4.705666 8.064334 9.002705 7.374486 8.331319 27 C 6.080911 9.115260 10.036152 8.708931 9.670813 28 C 6.766730 9.315160 9.904782 9.180268 10.145351 29 C 6.299619 8.505726 8.704469 8.434029 9.385373 30 C 4.983011 7.370226 7.497493 7.048898 7.999377 31 C 8.197666 10.559946 11.156645 10.608428 11.573045 32 H 7.361579 6.749545 5.444180 4.592657 3.649550 33 H 7.420145 7.277108 2.763074 4.940179 4.602370 34 H 3.020328 2.591755 4.487401 2.427917 2.779483 35 H 6.252599 2.667394 4.491046 6.024616 6.344366 36 H 3.734311 5.612575 3.021924 3.326654 4.056543 37 H 2.446131 6.592908 8.083354 5.293963 6.157517 38 H 4.432941 8.168767 9.356865 7.229679 8.159554 39 H 6.777875 9.927538 11.056986 9.500633 10.452826 40 H 7.123313 8.913726 8.831048 9.050150 9.980681 41 H 4.919711 6.874192 6.560292 6.602128 7.520919 42 H 5.273519 6.506831 2.257984 3.352411 3.524457 43 H 4.701552 6.969028 3.831069 2.598249 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179800 6.620285 6.150424 0.000000 10 N 15.675327 14.237296 13.681890 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408459 12 C 1.322811 2.200085 1.340435 7.192825 14.600903 13 C 3.609779 2.432694 1.452947 4.913495 12.373298 14 C 4.480034 2.870677 2.438155 3.779272 11.382428 15 C 4.920211 3.733264 3.284907 3.583792 10.937196 16 C 5.540590 4.214351 4.201186 3.987127 11.053350 17 C 6.129965 5.168331 5.137744 4.764597 11.237384 18 C 6.401301 5.841169 5.510312 5.019203 11.068041 19 C 5.660079 5.353037 4.748573 4.984204 11.299132 20 C 4.759454 4.262485 3.534947 4.476962 11.385034 21 C 5.776300 4.330836 3.759664 2.408743 9.954524 22 C 7.082732 5.393565 5.046729 1.301571 8.877423 23 C 9.192684 7.256217 7.183628 2.307075 7.767974 24 C 9.298506 7.566932 7.257404 1.377009 6.865712 25 C 10.624848 8.980260 8.586808 2.459437 5.389943 26 C 11.804066 10.040032 9.744990 3.737120 4.831753 27 C 13.037236 11.342108 10.982277 4.876709 3.509238 28 C 13.209751 11.690748 11.193877 5.074622 2.595205 29 C 12.175862 10.803568 10.209434 4.229430 3.510141 30 C 10.849862 9.430166 8.869366 2.845903 4.832852 31 C 14.567798 13.096794 12.564541 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157620 33 H 2.150605 3.228112 2.128866 7.340356 14.523648 34 H 5.852013 4.199235 4.459645 4.091619 11.162853 35 H 7.436404 6.922616 6.593580 5.452719 10.782601 36 H 6.025200 4.877266 4.034290 2.572542 9.729370 37 H 10.053641 8.034615 8.076673 3.349953 7.730838 38 H 11.848692 9.954046 9.787928 4.091148 5.633081 39 H 13.947642 12.179435 11.880917 5.839064 3.491422 40 H 12.490693 11.277772 10.588483 4.862309 3.493120 41 H 10.072694 8.805411 8.150380 2.479526 5.649042 42 H 3.933690 3.307774 2.068831 4.963537 12.162927 43 H 4.155322 2.793134 2.085136 5.137880 12.490864 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614087 1.517783 0.000000 15 C 4.654846 4.120631 2.693072 1.573476 0.000000 16 C 5.038181 5.037475 3.893089 2.590239 1.478392 17 C 5.759784 5.733864 4.989419 3.827471 2.450420 18 C 6.331679 5.873835 5.309213 4.374398 2.812933 19 C 5.818011 4.965185 4.518235 3.898669 2.437180 20 C 4.878540 3.906484 3.186189 2.687680 1.468870 21 C 5.475390 4.790915 2.598835 1.468531 1.585099 22 C 6.609712 6.175659 3.886447 2.620482 2.680353 23 C 8.506558 8.407139 6.088701 4.793845 4.887820 24 C 8.795548 8.379674 6.047579 4.835642 4.717460 25 C 10.194088 9.650835 7.331265 6.190362 5.944783 26 C 11.282937 10.868219 8.495772 7.333910 7.184838 27 C 12.573556 12.061118 9.705411 8.585064 8.351782 28 C 12.879497 12.170501 9.899563 8.852738 8.472488 29 C 11.946569 11.104262 8.927255 7.939523 7.458292 30 C 10.582910 9.801021 7.599462 6.570231 6.128412 31 C 14.275235 13.507078 11.260933 10.247769 9.827322 32 H 1.080222 3.136796 4.463228 4.872364 5.422550 33 H 3.150749 1.079561 2.876238 4.063188 4.429533 34 H 5.114284 5.456718 4.160449 2.759039 2.218837 35 H 7.388895 6.923198 6.350474 5.378564 3.808659 36 H 5.948078 4.887856 2.756672 2.177050 2.211845 37 H 9.280636 9.331256 7.031297 5.734906 5.865351 38 H 11.217276 10.980720 8.581524 7.387991 7.381965 39 H 13.426794 12.996864 10.610773 9.476787 9.301064 40 H 12.369687 11.384680 9.321295 8.419788 7.838594 41 H 9.905307 8.995750 6.904388 5.948979 5.399743 42 H 4.146002 2.666482 1.086265 2.176917 2.909634 43 H 3.904391 3.175228 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384524 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736325 4.063107 3.647040 2.644789 22 C 3.099936 4.140123 4.651118 4.587261 3.859703 23 C 4.749009 5.598094 6.322280 6.625508 6.125566 24 C 4.816358 5.540996 5.958147 6.140092 5.726277 25 C 6.051701 6.590562 6.814261 7.020237 6.768568 26 C 7.167269 7.706660 8.040071 8.342159 8.096243 27 C 8.355361 8.782915 8.981266 9.285610 9.141817 28 C 8.586485 8.895762 8.866627 9.092119 9.055729 29 C 7.689970 7.958347 7.780419 7.903534 7.898102 30 C 6.382092 6.755518 6.678072 6.777951 6.667351 31 C 9.942750 10.175634 10.060958 10.290350 10.328307 32 H 5.565071 6.211098 6.909991 6.552790 5.720059 33 H 5.519541 6.128516 6.022499 4.935729 3.927316 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478512 4.389705 4.380084 3.703756 2.710569 37 H 5.578362 6.372502 7.184008 7.592885 7.136251 38 H 7.267359 7.897180 8.411158 8.766358 8.440122 39 H 9.239971 9.677520 9.946957 10.301771 10.149784 40 H 8.149580 8.314536 7.949951 7.997639 8.087924 41 H 5.790929 6.124871 5.892777 5.867855 5.777461 42 H 4.306615 5.248782 5.273360 4.272657 2.967532 43 H 4.679047 5.877251 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093684 4.721362 3.029043 2.508473 1.400524 27 C 7.279205 5.973952 4.410345 3.779689 2.421918 28 C 7.450842 6.309428 5.209885 4.270528 2.794739 29 C 6.491329 5.521346 4.950599 3.765263 2.421938 30 C 5.131739 4.136488 3.768439 2.486132 1.399974 31 C 8.829004 7.727454 6.621139 5.705849 4.230074 32 H 6.300759 7.323045 9.049692 9.458546 10.885551 33 H 5.007842 6.460124 8.795760 8.607191 9.783358 34 H 2.958773 3.073041 4.309340 4.679945 6.007725 35 H 4.901596 5.297815 6.720992 6.270078 6.935927 36 H 1.085128 2.129154 4.479520 3.911475 4.949052 37 H 4.931959 3.482944 1.080086 2.211126 2.943512 38 H 6.288583 4.840795 2.737951 2.738088 2.162528 39 H 8.220294 6.865583 5.071766 4.653484 3.404588 40 H 6.952168 6.157068 5.889970 4.632744 3.404698 41 H 4.482497 3.743041 4.034693 2.678468 2.147337 42 H 2.758340 4.153779 6.486903 6.217212 7.368740 43 H 3.079320 4.114849 6.092309 6.150178 7.437977 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916817 13.233459 13.607450 12.724212 11.350965 33 H 11.054337 12.178783 12.173424 11.038273 9.790376 34 H 6.978915 8.239975 8.644998 7.892850 6.566314 35 H 8.115220 8.935471 8.728620 7.652156 6.682436 36 H 6.252252 7.321423 7.322263 6.251586 4.964194 37 H 2.923181 4.253365 5.283255 5.303833 4.304292 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610642 9.731571 9.776914 8.708636 7.441590 43 H 8.506156 9.732160 10.013815 9.130627 7.814642 31 32 33 34 35 31 C 0.000000 32 H 15.015954 0.000000 33 H 13.462109 4.166288 0.000000 34 H 10.032676 5.508579 6.080848 0.000000 35 H 9.833009 7.931998 7.018405 4.190829 0.000000 36 H 8.640082 6.871125 4.871156 3.968233 5.152900 37 H 6.623099 9.745347 9.773922 5.012573 7.523069 38 H 4.583196 11.782325 11.260490 6.919306 8.556525 39 H 2.675308 14.049694 13.151011 9.044153 9.888480 40 H 2.676166 13.188673 11.224746 8.475845 7.744505 41 H 4.596527 10.717833 8.918615 6.129886 5.928083 42 H 11.084902 5.195143 2.573225 4.783075 6.261052 43 H 11.377269 4.811195 3.529841 4.756750 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590254 2.280091 0.000000 39 H 8.311052 4.707117 2.454274 0.000000 40 H 6.582337 6.321499 4.956177 4.302434 0.000000 41 H 4.185612 4.775821 4.295743 4.955198 2.475997 42 H 2.492355 7.493159 8.823854 10.686767 8.987059 43 H 3.221970 6.970026 8.510262 10.583714 9.587233 41 42 43 41 H 0.000000 42 H 6.647832 0.000000 43 H 7.215463 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252933 0.0642912 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3141603835 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2800294154 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000017 -0.000022 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1311. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2338 1571. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1311. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2703 2503. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001688 -0.000000324 0.000000055 2 9 -0.000000119 -0.000002490 -0.000000202 3 9 -0.000001464 0.000001091 -0.000000002 4 8 0.000001559 0.000000670 0.000000145 5 1 0.000001743 0.000000667 0.000000169 6 7 0.000000365 0.000001877 0.000000221 7 7 0.000001411 0.000001322 0.000000137 8 7 0.000000558 0.000001821 0.000000307 9 7 -0.000000112 0.000000007 -0.000000082 10 7 -0.000001705 -0.000001512 -0.000000209 11 6 0.000001139 0.000001450 0.000000156 12 6 -0.000000016 0.000002173 0.000000064 13 6 0.000000411 0.000001931 0.000000125 14 6 0.000000451 0.000000600 0.000000123 15 6 -0.000000160 0.000000451 -0.000000046 16 6 0.000000072 -0.000000898 -0.000000053 17 6 -0.000000548 -0.000001629 -0.000000093 18 6 -0.000001413 -0.000001465 -0.000000162 19 6 -0.000001694 -0.000000487 -0.000000170 20 6 -0.000001234 0.000000242 -0.000000089 21 6 0.000000240 0.000000631 0.000000044 22 6 0.000000402 0.000000124 0.000000081 23 6 0.000001491 -0.000000681 0.000000014 24 6 0.000000501 -0.000000447 0.000000025 25 6 0.000000034 -0.000000664 -0.000000047 26 6 0.000000555 -0.000000996 -0.000000047 27 6 0.000000130 -0.000001195 -0.000000056 28 6 -0.000000865 -0.000001156 -0.000000134 29 6 -0.000001439 -0.000000799 -0.000000179 30 6 -0.000000960 -0.000000589 -0.000000092 31 6 -0.000001404 -0.000001322 -0.000000198 32 1 0.000001714 0.000001121 0.000000193 33 1 -0.000000668 0.000002563 0.000000150 34 1 0.000000882 -0.000001098 -0.000000005 35 1 -0.000002026 -0.000001967 -0.000000313 36 1 -0.000000508 0.000001108 0.000000063 37 1 0.000001977 -0.000001090 0.000000079 38 1 0.000001387 -0.000001146 0.000000027 39 1 0.000000571 -0.000001498 -0.000000051 40 1 -0.000002227 -0.000000669 -0.000000202 41 1 -0.000001403 -0.000000308 -0.000000131 42 1 -0.000000293 0.000002218 0.000000143 43 1 0.000000977 0.000002362 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002563 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000042 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= 4.27D-11 DEPred=-2.10D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.99186584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79410 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 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2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 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0.00000 -2.58404 D41 2.44632 0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10411 -0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07995 0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 0.00001 0.00001 -2.88747 D48 0.27080 -0.00000 0.00000 0.00001 0.00001 0.27081 D49 -0.26608 0.00000 0.00000 0.00001 0.00001 -0.26607 D50 2.89220 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 0.00000 0.00000 0.00001 0.00001 2.29320 D52 -0.83171 0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04288 0.00000 0.00000 -0.00001 -0.00001 0.04287 D54 3.07869 0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52964 0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 0.00000 0.00000 -0.00001 -0.00001 0.50617 D57 1.20082 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04655 -0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22920 0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00001 -0.00001 -2.47649 D71 -0.25570 -0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69895 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 -0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06328 0.00000 0.00000 0.00004 0.00004 -0.06324 D76 3.06191 0.00000 0.00000 0.00003 0.00003 3.06195 D77 1.27092 0.00000 0.00000 0.00004 0.00004 1.27096 D78 -1.88707 0.00000 0.00000 0.00003 0.00003 -1.88704 D79 -2.67957 0.00000 0.00000 0.00004 0.00004 -2.67953 D80 0.44563 0.00000 0.00000 0.00003 0.00003 0.44566 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95349 0.00000 0.00000 0.00004 0.00004 -2.95346 D86 0.18850 0.00000 0.00000 0.00004 0.00004 0.18854 D87 0.19843 0.00000 0.00000 0.00004 0.00004 0.19847 D88 -2.94275 0.00000 0.00000 0.00004 0.00004 -2.94272 D89 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.159775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708078 5.250751 7.303194 2 9 0 -1.091588 8.017478 3.885165 3 9 0 3.926334 9.708384 4.030399 4 8 0 3.114433 5.636641 4.849336 5 1 0 3.289052 5.419100 3.912005 6 7 0 5.231336 7.470078 0.931294 7 7 0 4.367653 6.040611 2.442232 8 7 0 4.965564 7.083318 3.066995 9 7 0 2.060512 7.508356 8.471415 10 7 0 -0.517407 9.401921 15.385900 11 6 0 4.551008 6.321891 1.164610 12 6 0 5.469484 7.922550 2.151287 13 6 0 4.957402 7.164358 4.517657 14 6 0 3.556733 6.923832 5.050516 15 6 0 2.444217 8.031715 4.946884 16 6 0 1.085425 7.559548 4.605730 17 6 0 0.142492 8.435609 4.209668 18 6 0 0.383080 9.855024 4.363918 19 6 0 1.672044 10.260686 4.334278 20 6 0 2.684687 9.396689 4.460472 21 6 0 3.107288 7.546330 6.302345 22 6 0 2.326253 6.878731 7.363697 23 6 0 1.051694 5.472456 8.871407 24 6 0 1.337735 6.723955 9.342313 25 6 0 0.940409 7.282703 10.649323 26 6 0 0.404790 6.470872 11.657048 27 6 0 0.025994 7.010875 12.875450 28 6 0 0.185237 8.382415 13.105114 29 6 0 0.725828 9.203155 12.109324 30 6 0 1.099027 8.652054 10.893540 31 6 0 -0.203330 8.946359 14.366530 32 1 0 4.181084 5.675180 0.382432 33 1 0 5.988372 8.832232 2.413365 34 1 0 0.853048 6.506334 4.692653 35 1 0 -0.451565 10.488780 4.658480 36 1 0 3.749329 8.320828 6.709086 37 1 0 0.490852 4.681447 9.347165 38 1 0 0.289879 5.404118 11.500355 39 1 0 -0.386471 6.375170 13.650488 40 1 0 0.849768 10.264933 12.289462 41 1 0 1.518124 9.281376 10.117716 42 1 0 5.348600 8.135705 4.806486 43 1 0 5.602515 6.381450 4.924268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213044 0.000000 3 F 5.958383 5.297149 0.000000 4 O 2.854499 4.928349 4.231895 0.000000 5 H 3.745396 5.093358 4.337983 0.977961 0.000000 6 N 7.611824 7.000312 4.039492 4.815997 4.106532 7 N 5.596979 5.982756 4.021143 2.743703 1.926107 8 N 5.649328 6.183134 2.983139 2.948950 2.508855 9 N 2.566267 5.588258 5.295662 4.211119 5.163577 10 N 9.354952 11.597986 12.197875 11.763791 12.728011 11 C 6.849220 6.489632 4.480100 4.013792 3.155272 12 C 6.915839 6.786973 3.016882 4.248661 3.757881 13 C 4.688200 6.141509 2.787936 2.416706 2.489203 14 C 3.360251 4.915383 2.988473 1.375851 1.905802 15 C 3.718582 3.691797 2.418229 2.488993 2.934361 16 C 3.604796 2.338439 3.608221 2.806028 3.149404 17 C 4.707896 1.342792 3.996191 4.132291 4.369070 18 C 5.620880 2.404251 3.561935 5.048829 5.322247 19 C 5.823677 3.587666 2.340769 4.871095 5.121912 20 C 5.120901 4.061213 1.350483 3.804452 4.060454 21 C 2.868652 4.867782 3.241459 2.399625 3.204976 22 C 1.742446 5.007850 4.655972 2.913078 3.869326 23 C 1.714434 5.994448 7.045708 4.523152 5.440983 24 C 2.542733 6.111896 6.619977 4.952348 5.915956 25 C 3.989325 7.100897 7.655706 6.409036 7.374320 26 C 4.705666 8.064323 9.002696 7.374486 8.331320 27 C 6.080911 9.115232 10.036141 8.708931 9.670814 28 C 6.766730 9.315091 9.904769 9.180268 10.145352 29 C 6.299618 8.505622 8.704454 8.434031 9.385373 30 C 4.983010 7.370129 7.497480 7.048899 7.999377 31 C 8.197665 10.559869 11.156631 10.608429 11.573046 32 H 7.361579 6.749561 5.444198 4.592653 3.649545 33 H 7.420132 7.277077 2.763050 4.940171 4.602360 34 H 3.020346 2.591756 4.487403 2.427917 2.779498 35 H 6.252640 2.667392 4.491046 6.024618 6.344375 36 H 3.734306 5.612578 3.021921 3.326653 4.056543 37 H 2.446132 6.592925 8.083355 5.293962 6.157518 38 H 4.432941 8.168795 9.356856 7.229677 8.159555 39 H 6.777875 9.927532 11.056976 9.500633 10.452828 40 H 7.123312 8.913592 8.831032 9.050153 9.980681 41 H 4.919710 6.874061 6.560277 6.602130 7.520918 42 H 5.273510 6.506829 2.257979 3.352411 3.524453 43 H 4.701533 6.969027 3.831067 2.598251 2.702388 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179793 6.620289 6.150427 0.000000 10 N 15.675322 14.237302 13.681898 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408456 12 C 1.322811 2.200085 1.340435 7.192821 14.600904 13 C 3.609778 2.432694 1.452947 4.913503 12.373316 14 C 4.480030 2.870683 2.438154 3.779272 11.382430 15 C 4.920206 3.733281 3.284910 3.583776 10.937172 16 C 5.540583 4.214370 4.201188 3.987097 11.053302 17 C 6.129952 5.168349 5.137744 4.764566 11.237322 18 C 6.401285 5.841185 5.510310 5.019179 11.067985 19 C 5.660067 5.353054 4.748574 4.984188 11.299094 20 C 4.759448 4.262502 3.534949 4.476947 11.385008 21 C 5.776295 4.330841 3.759663 2.408744 9.954527 22 C 7.082726 5.393569 5.046729 1.301571 8.877423 23 C 9.192676 7.256217 7.183624 2.307075 7.767972 24 C 9.298498 7.566934 7.257404 1.377009 6.865712 25 C 10.624841 8.980264 8.586811 2.459437 5.389943 26 C 11.804057 10.040032 9.744987 3.737117 4.831753 27 C 13.037228 11.342110 10.982277 4.876707 3.509237 28 C 13.209745 11.690753 11.193883 5.074623 2.595205 29 C 12.175857 10.803576 10.209446 4.229433 3.510142 30 C 10.849857 9.430173 8.869377 2.845907 4.832852 31 C 14.567792 13.096799 12.564549 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560900 16.157614 33 H 2.150605 3.228113 2.128866 7.340348 14.523649 34 H 5.852011 4.199256 4.459649 4.091584 11.162800 35 H 7.436386 6.922631 6.593579 5.452699 10.782539 36 H 6.025198 4.877270 4.034289 2.572551 9.729383 37 H 10.053633 8.034614 8.076668 3.349953 7.730834 38 H 11.848681 9.954043 9.787917 4.091141 5.633081 39 H 13.947633 12.179435 11.880913 5.839061 3.491421 40 H 12.490690 11.277782 10.588501 4.862314 3.493120 41 H 10.072690 8.805420 8.150397 2.479534 5.649043 42 H 3.933691 3.307774 2.068832 4.963546 12.162950 43 H 4.155325 2.793127 2.085135 5.137895 12.490895 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056006 3.614081 1.517783 0.000000 15 C 4.654854 4.120621 2.693073 1.573479 0.000000 16 C 5.038191 5.037463 3.893089 2.590238 1.478392 17 C 5.759791 5.733847 4.989418 3.827471 2.450419 18 C 6.331683 5.873814 5.309212 4.374400 2.812933 19 C 5.818018 4.965166 4.518236 3.898672 2.437181 20 C 4.878549 3.906471 3.186190 2.687682 1.468869 21 C 5.475391 4.790908 2.598834 1.468530 1.585098 22 C 6.609712 6.175652 3.886448 2.620481 2.680349 23 C 8.506554 8.407131 6.088697 4.793842 4.887822 24 C 8.795545 8.379668 6.047583 4.835642 4.717450 25 C 10.194085 9.650831 7.331273 6.190362 5.944768 26 C 11.282933 10.868210 8.495770 7.333907 7.184831 27 C 12.573553 12.061111 9.705414 8.585062 8.351771 28 C 12.879493 12.170500 9.899578 8.852739 8.472467 29 C 11.946566 11.104266 8.927280 7.939528 7.458262 30 C 10.582907 9.801024 7.599486 6.570236 6.128383 31 C 14.275232 13.507078 11.260950 10.247771 9.827299 32 H 1.080222 3.136797 4.463228 4.872366 5.422563 33 H 3.150749 1.079561 2.876238 4.063179 4.429513 34 H 5.114295 5.456711 4.160450 2.759037 2.218837 35 H 7.388899 6.923176 6.350475 5.378568 3.808661 36 H 5.948080 4.887852 2.756670 2.177050 2.211846 37 H 9.280632 9.331248 7.031292 5.734903 5.865356 38 H 11.217271 10.980705 8.581509 7.387983 7.381966 39 H 13.426790 12.996854 10.610769 9.476783 9.301057 40 H 12.369684 11.384688 9.321329 8.419795 7.838557 41 H 9.905304 8.995757 6.904423 5.948987 5.399704 42 H 4.146002 2.666483 1.086265 2.176918 2.909633 43 H 3.904388 3.175234 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639433 3.736326 4.063112 3.647046 2.644790 22 C 3.099928 4.140119 4.651120 4.587264 3.859702 23 C 4.749010 5.598102 6.322295 6.625521 6.125571 24 C 4.816336 5.540976 5.958135 6.140085 5.726269 25 C 6.051668 6.590525 6.814233 7.020219 6.768553 26 C 7.167257 7.706651 8.040069 8.342158 8.096236 27 C 8.355340 8.782894 8.981251 9.285601 9.141806 28 C 8.586441 8.895708 8.866579 9.092088 9.055707 29 C 7.689907 7.958264 7.780342 7.903482 7.898070 30 C 6.382030 6.755439 6.678000 6.777903 6.667320 31 C 9.942704 10.175574 10.060905 10.290314 10.328283 32 H 5.565087 6.211113 6.910004 6.552804 5.720074 33 H 5.519518 6.128485 6.022463 4.935694 3.927289 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389708 4.380092 3.703765 2.710573 37 H 5.578368 6.372516 7.184028 7.592902 7.136258 38 H 7.267368 7.897201 8.411183 8.766373 8.440123 39 H 9.239961 9.677515 9.946959 10.301771 10.149777 40 H 8.149502 8.314430 7.949848 7.997569 8.087883 41 H 5.790847 6.124762 5.892672 5.867784 5.777419 42 H 4.306613 5.248780 5.273358 4.272656 2.967530 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508473 1.400524 27 C 7.279202 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491334 5.521348 4.950597 3.765263 2.421938 30 C 5.131745 4.136490 3.768436 2.486132 1.399973 31 C 8.829006 7.727454 6.621138 5.705849 4.230074 32 H 6.300763 7.323045 9.049689 9.458543 10.885548 33 H 5.007830 6.460114 8.795749 8.607183 9.783352 34 H 2.958767 3.073026 4.309333 4.679917 6.007686 35 H 4.901606 5.297823 6.721015 6.270071 6.935901 36 H 1.085128 2.129156 4.479519 3.911480 4.949060 37 H 4.931959 3.482944 1.080086 2.211125 2.943510 38 H 6.288575 4.840790 2.737955 2.738087 2.162528 39 H 8.220290 6.865580 5.071768 4.653484 3.404588 40 H 6.952177 6.157072 5.889967 4.632744 3.404698 41 H 4.482508 3.743046 4.034688 2.678467 2.147337 42 H 2.758339 4.153780 6.486900 6.217218 7.368751 43 H 3.079318 4.114851 6.092303 6.150186 7.437993 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916815 13.233456 13.607444 12.724205 11.350958 33 H 11.054325 12.178774 12.173422 11.038278 9.790380 34 H 6.978896 8.239948 8.644949 7.892783 6.566248 35 H 8.115225 8.935462 8.728568 7.652068 6.682355 36 H 6.252248 7.321423 7.322275 6.251610 4.964218 37 H 2.923185 4.253366 5.283252 5.303827 4.304286 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610640 9.731575 9.776932 8.708668 7.441620 43 H 8.506155 9.732166 10.013841 9.130670 7.814683 31 32 33 34 35 31 C 0.000000 32 H 15.015948 0.000000 33 H 13.462108 4.166288 0.000000 34 H 10.032624 5.508598 6.080832 0.000000 35 H 9.832950 7.932009 7.018368 4.190830 0.000000 36 H 8.640095 6.871129 4.871147 3.968228 5.152913 37 H 6.623096 9.745345 9.773911 5.012572 7.523100 38 H 4.583197 11.782324 11.260470 6.919310 8.556564 39 H 2.675307 14.049693 13.150997 9.044138 9.888490 40 H 2.676166 13.188664 11.224758 8.475764 7.744382 41 H 4.596527 10.717824 8.918625 6.129803 5.927963 42 H 11.084923 5.195145 2.573225 4.783074 6.261052 43 H 11.377298 4.811190 3.529851 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590239 2.280103 0.000000 39 H 8.311046 4.707121 2.454275 0.000000 40 H 6.582370 6.321491 4.956177 4.302434 0.000000 41 H 4.185652 4.775812 4.295743 4.955199 2.475998 42 H 2.492353 7.493155 8.823838 10.686763 8.987103 43 H 3.221966 6.970017 8.510242 10.583710 9.587290 41 42 43 41 H 0.000000 42 H 6.647877 0.000000 43 H 7.215520 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252943 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3148473915 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2807164071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000017 0.000022 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2502 2429. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001643 -0.000000295 0.000000135 2 9 -0.000000196 -0.000002507 -0.000000167 3 9 -0.000001299 0.000001162 -0.000000035 4 8 0.000001461 0.000000495 0.000000145 5 1 0.000001686 0.000000653 0.000000161 6 7 0.000000406 0.000001946 0.000000096 7 7 0.000001268 0.000001407 0.000000239 8 7 0.000000557 0.000001834 0.000000023 9 7 0.000000072 0.000000001 0.000000079 10 7 -0.000001757 -0.000001502 -0.000000243 11 6 0.000001262 0.000001414 0.000000212 12 6 0.000000011 0.000002113 0.000000234 13 6 0.000000440 0.000001857 0.000000197 14 6 0.000000689 0.000001222 0.000000082 15 6 -0.000000280 -0.000000246 0.000000030 16 6 0.000000201 -0.000000887 -0.000000051 17 6 -0.000000401 -0.000001557 -0.000000196 18 6 -0.000001599 -0.000001355 -0.000000244 19 6 -0.000001903 -0.000000481 -0.000000148 20 6 -0.000001130 0.000000262 -0.000000039 21 6 -0.000000115 0.000000668 0.000000057 22 6 0.000000576 0.000000158 0.000000007 23 6 0.000001367 -0.000000725 0.000000087 24 6 0.000000501 -0.000000499 -0.000000020 25 6 0.000000033 -0.000000723 -0.000000045 26 6 0.000000582 -0.000001062 -0.000000019 27 6 0.000000106 -0.000001288 -0.000000100 28 6 -0.000000899 -0.000001074 -0.000000147 29 6 -0.000001408 -0.000000750 -0.000000127 30 6 -0.000000971 -0.000000548 -0.000000122 31 6 -0.000001301 -0.000001339 -0.000000170 32 1 0.000001698 0.000001132 0.000000200 33 1 -0.000000675 0.000002499 0.000000108 34 1 0.000000901 -0.000001014 -0.000000018 35 1 -0.000001929 -0.000002030 -0.000000239 36 1 -0.000000526 0.000001157 0.000000022 37 1 0.000001971 -0.000001077 0.000000046 38 1 0.000001302 -0.000001094 0.000000005 39 1 0.000000504 -0.000001501 -0.000000082 40 1 -0.000002169 -0.000000685 -0.000000197 41 1 -0.000001357 -0.000000300 -0.000000103 42 1 -0.000000285 0.000002162 0.000000120 43 1 0.000000963 0.000002395 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002507 RMS 0.000001003 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 0.000000043 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=-2.16D-11 R=-6.95D-01 Trust test=-6.95D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-4.14229101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 0.00000 0.00000 2.02659 A27 2.16561 -0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12496 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 -0.00000 0.00000 0.00000 0.00000 2.13130 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12272 -0.00000 0.00000 0.00000 0.00000 3.12272 D5 -0.84998 -0.00000 0.00000 -0.00001 -0.00001 -0.84999 D6 1.68292 0.00000 0.00000 -0.00001 -0.00001 1.68290 D7 2.90550 -0.00000 0.00000 -0.00001 -0.00001 2.90549 D8 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00710 D11 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D13 3.11875 0.00000 0.00000 0.00000 0.00000 3.11875 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D19 0.01826 -0.00000 0.00000 -0.00000 -0.00000 0.01825 D20 -0.84111 0.00000 0.00000 0.00001 0.00001 -0.84110 D21 -2.99361 -0.00000 0.00000 0.00002 0.00002 -2.99360 D22 1.21645 0.00000 0.00000 0.00002 0.00002 1.21646 D23 2.27304 0.00000 0.00000 0.00002 0.00002 2.27306 D24 0.12054 0.00000 0.00000 0.00002 0.00002 0.12056 D25 -1.95258 0.00000 0.00000 0.00002 0.00002 -1.95256 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13094 -0.00000 0.00000 -0.00001 -0.00001 -3.13095 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D30 1.17440 -0.00000 0.00000 0.00001 0.00001 1.17441 D31 -1.31616 0.00000 0.00000 0.00001 0.00001 -1.31615 D32 -2.62173 -0.00000 0.00000 0.00000 0.00000 -2.62172 D33 -2.99869 0.00000 0.00000 0.00000 0.00000 -2.99869 D34 0.79393 0.00000 0.00000 0.00000 0.00000 0.79394 D35 -0.51163 -0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 -0.00000 0.00000 0.00000 0.00000 -0.90097 D37 2.89165 0.00000 0.00000 0.00000 0.00000 2.89166 D38 1.58608 -0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03361 -0.00000 0.00000 -0.00000 -0.00000 -0.03362 D40 -2.58404 0.00000 0.00000 -0.00000 -0.00000 -2.58405 D41 2.44632 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0.00000 0.00000 -0.22920 D60 -2.56898 -0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00001 0.00001 -2.47649 D71 -0.25570 0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69895 D73 2.78065 0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 -0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06324 -0.00000 0.00000 -0.00004 -0.00004 -0.06328 D76 3.06195 -0.00000 0.00000 -0.00003 -0.00003 3.06191 D77 1.27096 -0.00000 0.00000 -0.00004 -0.00004 1.27092 D78 -1.88704 -0.00000 0.00000 -0.00003 -0.00003 -1.88707 D79 -2.67953 -0.00000 0.00000 -0.00004 -0.00004 -2.67957 D80 0.44566 -0.00000 0.00000 -0.00003 -0.00003 0.44563 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 0.00000 0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95346 -0.00000 0.00000 -0.00004 -0.00004 -2.95350 D86 0.18854 -0.00000 0.00000 -0.00004 -0.00004 0.18850 D87 0.19847 -0.00000 0.00000 -0.00004 -0.00004 0.19843 D88 -2.94272 -0.00000 0.00000 -0.00004 -0.00004 -2.94276 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02158 -0.00000 0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.235867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708038 5.250771 7.303181 2 9 0 -1.091597 8.017424 3.885120 3 9 0 3.926301 9.708389 4.030378 4 8 0 3.114446 5.636643 4.849348 5 1 0 3.289066 5.419102 3.912016 6 7 0 5.231375 7.470079 0.931309 7 7 0 4.367665 6.040626 2.442244 8 7 0 4.965574 7.083333 3.067008 9 7 0 2.060506 7.508362 8.471418 10 7 0 -0.517352 9.401911 15.385929 11 6 0 4.551037 6.321898 1.164623 12 6 0 5.469511 7.922557 2.151302 13 6 0 4.957399 7.164381 4.517670 14 6 0 3.556729 6.923843 5.050519 15 6 0 2.444200 8.031707 4.946867 16 6 0 1.085416 7.559523 4.605702 17 6 0 0.142476 8.435572 4.209631 18 6 0 0.383045 9.854990 4.363881 19 6 0 1.672004 10.260666 4.334248 20 6 0 2.684657 9.396682 4.460449 21 6 0 3.107264 7.546344 6.302340 22 6 0 2.326233 6.878742 7.363693 23 6 0 1.051663 5.472472 8.871398 24 6 0 1.337722 6.723963 9.342313 25 6 0 0.940411 7.282706 10.649329 26 6 0 0.404743 6.470883 11.657035 27 6 0 0.025961 7.010883 12.875443 28 6 0 0.185268 8.382411 13.105133 29 6 0 0.725907 9.203143 12.109362 30 6 0 1.099091 8.652046 10.893572 31 6 0 -0.203285 8.946352 14.366555 32 1 0 4.181119 5.675184 0.382445 33 1 0 5.988402 8.832237 2.413381 34 1 0 0.853052 6.506307 4.692624 35 1 0 -0.451609 10.488736 4.658441 36 1 0 3.749290 8.320855 6.709080 37 1 0 0.490814 4.681465 9.347151 38 1 0 0.289778 5.404138 11.500321 39 1 0 -0.386544 6.375184 13.650465 40 1 0 0.849897 10.264912 12.289521 41 1 0 1.518225 9.281361 10.117763 42 1 0 5.348584 8.135733 4.806497 43 1 0 5.602517 6.381482 4.924291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213009 0.000000 3 F 5.958379 5.297146 0.000000 4 O 2.854501 4.928352 4.231895 0.000000 5 H 3.745395 5.093349 4.337979 0.977960 0.000000 6 N 7.611832 7.000326 4.039490 4.816005 4.106542 7 N 5.596981 5.982739 4.021126 2.743703 1.926110 8 N 5.649335 6.183135 2.983134 2.948953 2.508861 9 N 2.566267 5.588294 5.295672 4.211118 5.163575 10 N 9.354953 11.598067 12.197890 11.763790 12.728011 11 C 6.849223 6.489625 4.480086 4.013797 3.155279 12 C 6.915849 6.786992 3.016889 4.248668 3.757891 13 C 4.688211 6.141511 2.787938 2.416706 2.489207 14 C 3.360255 4.915384 2.988472 1.375851 1.905801 15 C 3.718569 3.691797 2.418230 2.488990 2.934352 16 C 3.604773 2.338439 3.608219 2.806028 3.149393 17 C 4.707864 1.342792 3.996189 4.132293 4.369061 18 C 5.620847 2.404252 3.561935 5.048829 5.322240 19 C 5.823651 3.587665 2.340770 4.871094 5.121905 20 C 5.120887 4.061213 1.350482 3.804452 4.060448 21 C 2.868653 4.867781 3.241461 2.399624 3.204974 22 C 1.742446 5.007856 4.655975 2.913078 3.869324 23 C 1.714434 5.994440 7.045709 4.523153 5.440982 24 C 2.542733 6.111922 6.619984 4.952348 5.915955 25 C 3.989325 7.100943 7.655716 6.409035 7.374319 26 C 4.705666 8.064334 9.002706 7.374486 8.331319 27 C 6.080911 9.115260 10.036152 8.708931 9.670813 28 C 6.766730 9.315161 9.904782 9.180268 10.145351 29 C 6.299619 8.505728 8.704469 8.434029 9.385373 30 C 4.983011 7.370228 7.497493 7.048898 7.999377 31 C 8.197666 10.559947 11.156645 10.608428 11.573045 32 H 7.361579 6.749545 5.444180 4.592657 3.649550 33 H 7.420145 7.277109 2.763075 4.940179 4.602371 34 H 3.020328 2.591755 4.487401 2.427917 2.779483 35 H 6.252599 2.667394 4.491046 6.024616 6.344366 36 H 3.734311 5.612575 3.021924 3.326654 4.056543 37 H 2.446131 6.592908 8.083354 5.293963 6.157517 38 H 4.432941 8.168767 9.356865 7.229679 8.159554 39 H 6.777875 9.927538 11.056986 9.500633 10.452826 40 H 7.123313 8.913728 8.831048 9.050150 9.980681 41 H 4.919711 6.874194 6.560292 6.602128 7.520919 42 H 5.273520 6.506831 2.257984 3.352411 3.524457 43 H 4.701552 6.969028 3.831069 2.598249 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179800 6.620285 6.150424 0.000000 10 N 15.675327 14.237296 13.681889 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408459 12 C 1.322811 2.200085 1.340435 7.192825 14.600903 13 C 3.609779 2.432694 1.452947 4.913495 12.373298 14 C 4.480034 2.870677 2.438155 3.779272 11.382428 15 C 4.920212 3.733264 3.284907 3.583793 10.937196 16 C 5.540590 4.214351 4.201186 3.987127 11.053351 17 C 6.129965 5.168331 5.137744 4.764597 11.237385 18 C 6.401301 5.841169 5.510312 5.019203 11.068041 19 C 5.660079 5.353037 4.748573 4.984204 11.299133 20 C 4.759454 4.262485 3.534947 4.476962 11.385034 21 C 5.776300 4.330836 3.759664 2.408743 9.954524 22 C 7.082732 5.393565 5.046729 1.301571 8.877423 23 C 9.192684 7.256217 7.183628 2.307075 7.767974 24 C 9.298506 7.566932 7.257404 1.377009 6.865712 25 C 10.624848 8.980260 8.586808 2.459437 5.389943 26 C 11.804066 10.040032 9.744990 3.737120 4.831753 27 C 13.037236 11.342108 10.982277 4.876709 3.509238 28 C 13.209751 11.690748 11.193877 5.074622 2.595205 29 C 12.175862 10.803568 10.209434 4.229430 3.510141 30 C 10.849862 9.430166 8.869366 2.845903 4.832852 31 C 14.567798 13.096794 12.564541 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157620 33 H 2.150605 3.228112 2.128866 7.340356 14.523648 34 H 5.852014 4.199235 4.459644 4.091619 11.162854 35 H 7.436404 6.922616 6.593580 5.452719 10.782602 36 H 6.025200 4.877265 4.034290 2.572542 9.729369 37 H 10.053641 8.034615 8.076673 3.349953 7.730838 38 H 11.848692 9.954046 9.787928 4.091148 5.633081 39 H 13.947643 12.179435 11.880917 5.839064 3.491422 40 H 12.490693 11.277771 10.588483 4.862309 3.493120 41 H 10.072694 8.805411 8.150380 2.479526 5.649042 42 H 3.933690 3.307774 2.068831 4.963537 12.162927 43 H 4.155322 2.793134 2.085136 5.137880 12.490863 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614087 1.517783 0.000000 15 C 4.654846 4.120632 2.693072 1.573476 0.000000 16 C 5.038181 5.037475 3.893089 2.590239 1.478392 17 C 5.759784 5.733865 4.989419 3.827471 2.450420 18 C 6.331679 5.873835 5.309214 4.374398 2.812933 19 C 5.818011 4.965185 4.518235 3.898669 2.437180 20 C 4.878540 3.906484 3.186189 2.687680 1.468870 21 C 5.475390 4.790915 2.598835 1.468531 1.585099 22 C 6.609713 6.175659 3.886447 2.620482 2.680353 23 C 8.506558 8.407139 6.088701 4.793845 4.887820 24 C 8.795548 8.379674 6.047579 4.835642 4.717460 25 C 10.194088 9.650835 7.331264 6.190362 5.944784 26 C 11.282937 10.868219 8.495772 7.333910 7.184839 27 C 12.573556 12.061118 9.705411 8.585064 8.351782 28 C 12.879497 12.170501 9.899563 8.852738 8.472488 29 C 11.946569 11.104262 8.927254 7.939523 7.458292 30 C 10.582910 9.801021 7.599462 6.570231 6.128412 31 C 14.275235 13.507078 11.260933 10.247769 9.827322 32 H 1.080222 3.136796 4.463228 4.872364 5.422550 33 H 3.150749 1.079561 2.876238 4.063188 4.429534 34 H 5.114283 5.456718 4.160449 2.759039 2.218837 35 H 7.388895 6.923198 6.350474 5.378564 3.808659 36 H 5.948078 4.887856 2.756672 2.177050 2.211845 37 H 9.280636 9.331256 7.031297 5.734906 5.865351 38 H 11.217276 10.980720 8.581524 7.387992 7.381965 39 H 13.426794 12.996864 10.610773 9.476787 9.301064 40 H 12.369687 11.384680 9.321294 8.419787 7.838594 41 H 9.905307 8.995750 6.904388 5.948979 5.399743 42 H 4.146002 2.666482 1.086265 2.176917 2.909634 43 H 3.904391 3.175228 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384524 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736325 4.063107 3.647040 2.644789 22 C 3.099936 4.140123 4.651118 4.587261 3.859703 23 C 4.749009 5.598094 6.322280 6.625508 6.125566 24 C 4.816358 5.540996 5.958147 6.140092 5.726277 25 C 6.051701 6.590562 6.814261 7.020237 6.768569 26 C 7.167269 7.706660 8.040071 8.342159 8.096243 27 C 8.355362 8.782915 8.981266 9.285610 9.141817 28 C 8.586486 8.895763 8.866627 9.092120 9.055730 29 C 7.689971 7.958348 7.780420 7.903534 7.898103 30 C 6.382093 6.755520 6.678074 6.777951 6.667351 31 C 9.942751 10.175635 10.060959 10.290350 10.328307 32 H 5.565070 6.211098 6.909991 6.552790 5.720058 33 H 5.519541 6.128516 6.022500 4.935730 3.927317 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478512 4.389705 4.380084 3.703756 2.710569 37 H 5.578362 6.372501 7.184007 7.592885 7.136251 38 H 7.267359 7.897180 8.411157 8.766357 8.440121 39 H 9.239971 9.677520 9.946957 10.301771 10.149784 40 H 8.149581 8.314538 7.949953 7.997640 8.087924 41 H 5.790930 6.124873 5.892779 5.867856 5.777462 42 H 4.306615 5.248782 5.273360 4.272657 2.967532 43 H 4.679047 5.877251 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093685 4.721362 3.029043 2.508473 1.400524 27 C 7.279205 5.973952 4.410345 3.779689 2.421918 28 C 7.450842 6.309428 5.209885 4.270528 2.794739 29 C 6.491328 5.521346 4.950599 3.765263 2.421938 30 C 5.131739 4.136488 3.768439 2.486132 1.399974 31 C 8.829004 7.727454 6.621139 5.705849 4.230074 32 H 6.300759 7.323045 9.049692 9.458546 10.885552 33 H 5.007842 6.460124 8.795760 8.607191 9.783358 34 H 2.958773 3.073041 4.309340 4.679946 6.007725 35 H 4.901596 5.297815 6.720992 6.270078 6.935927 36 H 1.085128 2.129154 4.479520 3.911475 4.949052 37 H 4.931959 3.482944 1.080086 2.211126 2.943512 38 H 6.288583 4.840796 2.737951 2.738088 2.162528 39 H 8.220295 6.865583 5.071766 4.653484 3.404588 40 H 6.952168 6.157068 5.889970 4.632744 3.404698 41 H 4.482497 3.743041 4.034693 2.678468 2.147337 42 H 2.758340 4.153779 6.486903 6.217212 7.368740 43 H 3.079320 4.114849 6.092309 6.150178 7.437977 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916817 13.233459 13.607450 12.724212 11.350965 33 H 11.054337 12.178783 12.173424 11.038273 9.790376 34 H 6.978915 8.239976 8.644999 7.892851 6.566315 35 H 8.115220 8.935471 8.728620 7.652158 6.682437 36 H 6.252252 7.321423 7.322263 6.251586 4.964193 37 H 2.923181 4.253365 5.283255 5.303833 4.304292 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610642 9.731571 9.776913 8.708636 7.441589 43 H 8.506156 9.732160 10.013814 9.130626 7.814641 31 32 33 34 35 31 C 0.000000 32 H 15.015954 0.000000 33 H 13.462109 4.166288 0.000000 34 H 10.032677 5.508579 6.080849 0.000000 35 H 9.833010 7.931998 7.018406 4.190829 0.000000 36 H 8.640082 6.871125 4.871156 3.968234 5.152899 37 H 6.623099 9.745348 9.773922 5.012573 7.523069 38 H 4.583196 11.782325 11.260491 6.919306 8.556525 39 H 2.675308 14.049694 13.151011 9.044153 9.888479 40 H 2.676166 13.188673 11.224746 8.475846 7.744507 41 H 4.596527 10.717833 8.918615 6.129888 5.928085 42 H 11.084902 5.195143 2.573225 4.783075 6.261052 43 H 11.377268 4.811195 3.529841 4.756750 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590255 2.280090 0.000000 39 H 8.311052 4.707117 2.454274 0.000000 40 H 6.582336 6.321500 4.956177 4.302434 0.000000 41 H 4.185611 4.775821 4.295743 4.955198 2.475997 42 H 2.492355 7.493159 8.823854 10.686767 8.987058 43 H 3.221970 6.970026 8.510263 10.583714 9.587232 41 42 43 41 H 0.000000 42 H 6.647831 0.000000 43 H 7.215462 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252933 0.0642912 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3141500642 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2800190965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000017 -0.000023 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1311. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2257 2174. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1311. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3135 1147. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001689 -0.000000324 0.000000054 2 9 -0.000000118 -0.000002490 -0.000000202 3 9 -0.000001467 0.000001090 -0.000000002 4 8 0.000001561 0.000000672 0.000000145 5 1 0.000001743 0.000000667 0.000000170 6 7 0.000000364 0.000001876 0.000000224 7 7 0.000001413 0.000001321 0.000000135 8 7 0.000000558 0.000001821 0.000000312 9 7 -0.000000115 0.000000007 -0.000000085 10 7 -0.000001704 -0.000001512 -0.000000208 11 6 0.000001138 0.000001450 0.000000155 12 6 -0.000000016 0.000002174 0.000000062 13 6 0.000000411 0.000001932 0.000000124 14 6 0.000000448 0.000000590 0.000000124 15 6 -0.000000158 0.000000462 -0.000000048 16 6 0.000000070 -0.000000899 -0.000000053 17 6 -0.000000551 -0.000001630 -0.000000091 18 6 -0.000001410 -0.000001467 -0.000000162 19 6 -0.000001691 -0.000000486 -0.000000171 20 6 -0.000001234 0.000000241 -0.000000088 21 6 0.000000245 0.000000631 0.000000043 22 6 0.000000399 0.000000123 0.000000082 23 6 0.000001492 -0.000000680 0.000000013 24 6 0.000000502 -0.000000446 0.000000026 25 6 0.000000034 -0.000000664 -0.000000047 26 6 0.000000554 -0.000000995 -0.000000047 27 6 0.000000130 -0.000001194 -0.000000055 28 6 -0.000000864 -0.000001158 -0.000000134 29 6 -0.000001440 -0.000000799 -0.000000180 30 6 -0.000000960 -0.000000589 -0.000000091 31 6 -0.000001405 -0.000001321 -0.000000199 32 1 0.000001715 0.000001120 0.000000193 33 1 -0.000000667 0.000002564 0.000000151 34 1 0.000000881 -0.000001100 -0.000000005 35 1 -0.000002027 -0.000001966 -0.000000314 36 1 -0.000000508 0.000001107 0.000000064 37 1 0.000001977 -0.000001090 0.000000079 38 1 0.000001388 -0.000001147 0.000000027 39 1 0.000000572 -0.000001498 -0.000000050 40 1 -0.000002228 -0.000000669 -0.000000202 41 1 -0.000001404 -0.000000308 -0.000000132 42 1 -0.000000293 0.000002219 0.000000144 43 1 0.000000977 0.000002362 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002564 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000043 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= 1.00D-11 DEPred=-2.24D-11 R=-4.47D-01 Trust test=-4.47D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.25969907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79410 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 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2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 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0.00000 -2.58404 D41 2.44632 0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10411 -0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07995 0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 0.00001 0.00001 -2.88747 D48 0.27080 -0.00000 0.00000 0.00001 0.00001 0.27081 D49 -0.26608 0.00000 0.00000 0.00001 0.00001 -0.26607 D50 2.89220 0.00000 0.00000 0.00001 0.00001 2.89221 D51 2.29320 0.00000 0.00000 0.00001 0.00001 2.29321 D52 -0.83171 0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04288 0.00000 0.00000 -0.00001 -0.00001 0.04287 D54 3.07869 0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52964 0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 0.00000 0.00000 -0.00001 -0.00001 0.50617 D57 1.20082 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04655 -0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22920 0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00001 -0.00001 -2.47649 D71 -0.25570 -0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69895 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 -0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06328 0.00000 0.00000 0.00004 0.00004 -0.06324 D76 3.06191 0.00000 0.00000 0.00003 0.00003 3.06195 D77 1.27092 0.00000 0.00000 0.00004 0.00004 1.27096 D78 -1.88707 0.00000 0.00000 0.00003 0.00003 -1.88704 D79 -2.67957 0.00000 0.00000 0.00004 0.00004 -2.67953 D80 0.44563 0.00000 0.00000 0.00003 0.00003 0.44566 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95350 0.00000 0.00000 0.00004 0.00004 -2.95346 D86 0.18850 0.00000 0.00000 0.00004 0.00004 0.18854 D87 0.19843 0.00000 0.00000 0.00004 0.00004 0.19847 D88 -2.94276 0.00000 0.00000 0.00004 0.00004 -2.94272 D89 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.302641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708079 5.250751 7.303195 2 9 0 -1.091588 8.017479 3.885166 3 9 0 3.926334 9.708384 4.030399 4 8 0 3.114433 5.636641 4.849336 5 1 0 3.289052 5.419100 3.912004 6 7 0 5.231335 7.470078 0.931294 7 7 0 4.367653 6.040611 2.442231 8 7 0 4.965564 7.083318 3.066994 9 7 0 2.060512 7.508356 8.471415 10 7 0 -0.517408 9.401921 15.385900 11 6 0 4.551007 6.321891 1.164609 12 6 0 5.469483 7.922550 2.151286 13 6 0 4.957402 7.164358 4.517656 14 6 0 3.556733 6.923832 5.050516 15 6 0 2.444217 8.031715 4.946884 16 6 0 1.085425 7.559549 4.605730 17 6 0 0.142493 8.435610 4.209668 18 6 0 0.383081 9.855024 4.363918 19 6 0 1.672045 10.260687 4.334278 20 6 0 2.684687 9.396689 4.460472 21 6 0 3.107288 7.546330 6.302345 22 6 0 2.326253 6.878730 7.363697 23 6 0 1.051695 5.472456 8.871407 24 6 0 1.337735 6.723955 9.342313 25 6 0 0.940409 7.282703 10.649323 26 6 0 0.404790 6.470871 11.657048 27 6 0 0.025995 7.010875 12.875450 28 6 0 0.185237 8.382415 13.105113 29 6 0 0.725827 9.203155 12.109323 30 6 0 1.099026 8.652054 10.893540 31 6 0 -0.203330 8.946360 14.366530 32 1 0 4.181084 5.675180 0.382432 33 1 0 5.988372 8.832232 2.413364 34 1 0 0.853048 6.506335 4.692654 35 1 0 -0.451564 10.488781 4.658481 36 1 0 3.749330 8.320827 6.709086 37 1 0 0.490852 4.681446 9.347165 38 1 0 0.289880 5.404117 11.500356 39 1 0 -0.386470 6.375170 13.650489 40 1 0 0.849766 10.264933 12.289461 41 1 0 1.518122 9.281376 10.117715 42 1 0 5.348600 8.135704 4.806486 43 1 0 5.602515 6.381450 4.924267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213045 0.000000 3 F 5.958383 5.297149 0.000000 4 O 2.854499 4.928349 4.231895 0.000000 5 H 3.745396 5.093358 4.337983 0.977961 0.000000 6 N 7.611824 7.000311 4.039492 4.815997 4.106532 7 N 5.596979 5.982757 4.021144 2.743703 1.926107 8 N 5.649327 6.183134 2.983139 2.948949 2.508855 9 N 2.566267 5.588257 5.295662 4.211119 5.163577 10 N 9.354952 11.597984 12.197875 11.763791 12.728011 11 C 6.849220 6.489632 4.480101 4.013792 3.155272 12 C 6.915839 6.786973 3.016882 4.248661 3.757881 13 C 4.688200 6.141509 2.787936 2.416706 2.489203 14 C 3.360251 4.915383 2.988473 1.375851 1.905802 15 C 3.718583 3.691797 2.418229 2.488993 2.934361 16 C 3.604797 2.338439 3.608221 2.806028 3.149404 17 C 4.707897 1.342792 3.996192 4.132291 4.369070 18 C 5.620880 2.404251 3.561935 5.048829 5.322247 19 C 5.823677 3.587666 2.340769 4.871095 5.121912 20 C 5.120901 4.061213 1.350483 3.804452 4.060454 21 C 2.868652 4.867782 3.241459 2.399625 3.204976 22 C 1.742446 5.007850 4.655972 2.913078 3.869326 23 C 1.714434 5.994448 7.045708 4.523152 5.440983 24 C 2.542733 6.111895 6.619977 4.952348 5.915956 25 C 3.989325 7.100896 7.655705 6.409036 7.374320 26 C 4.705666 8.064322 9.002696 7.374486 8.331320 27 C 6.080911 9.115232 10.036141 8.708931 9.670814 28 C 6.766730 9.315089 9.904769 9.180268 10.145352 29 C 6.299618 8.505621 8.704454 8.434031 9.385373 30 C 4.983010 7.370127 7.497479 7.048899 7.999377 31 C 8.197665 10.559868 11.156630 10.608429 11.573046 32 H 7.361579 6.749561 5.444198 4.592653 3.649545 33 H 7.420132 7.277077 2.763050 4.940171 4.602360 34 H 3.020347 2.591756 4.487403 2.427917 2.779498 35 H 6.252641 2.667392 4.491046 6.024618 6.344375 36 H 3.734305 5.612578 3.021921 3.326653 4.056543 37 H 2.446132 6.592925 8.083355 5.293962 6.157518 38 H 4.432941 8.168796 9.356856 7.229677 8.159555 39 H 6.777875 9.927532 11.056976 9.500633 10.452828 40 H 7.123312 8.913590 8.831032 9.050153 9.980681 41 H 4.919710 6.874059 6.560277 6.602130 7.520918 42 H 5.273509 6.506829 2.257979 3.352411 3.524453 43 H 4.701532 6.969027 3.831067 2.598251 2.702388 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179793 6.620290 6.150427 0.000000 10 N 15.675321 14.237302 13.681898 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408456 12 C 1.322811 2.200085 1.340435 7.192821 14.600904 13 C 3.609778 2.432694 1.452947 4.913504 12.373316 14 C 4.480030 2.870683 2.438154 3.779272 11.382430 15 C 4.920206 3.733281 3.284910 3.583776 10.937172 16 C 5.540583 4.214371 4.201188 3.987096 11.053301 17 C 6.129952 5.168349 5.137744 4.764565 11.237321 18 C 6.401285 5.841185 5.510310 5.019179 11.067984 19 C 5.660066 5.353054 4.748574 4.984188 11.299094 20 C 4.759448 4.262503 3.534949 4.476947 11.385008 21 C 5.776295 4.330842 3.759663 2.408744 9.954527 22 C 7.082726 5.393569 5.046729 1.301571 8.877423 23 C 9.192676 7.256217 7.183624 2.307075 7.767972 24 C 9.298498 7.566934 7.257404 1.377009 6.865712 25 C 10.624841 8.980264 8.586811 2.459437 5.389943 26 C 11.804057 10.040032 9.744987 3.737117 4.831753 27 C 13.037228 11.342110 10.982277 4.876707 3.509237 28 C 13.209745 11.690753 11.193883 5.074623 2.595205 29 C 12.175857 10.803576 10.209446 4.229433 3.510142 30 C 10.849857 9.430173 8.869378 2.845907 4.832852 31 C 14.567792 13.096799 12.564549 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560900 16.157613 33 H 2.150605 3.228113 2.128866 7.340348 14.523649 34 H 5.852011 4.199256 4.459649 4.091584 11.162799 35 H 7.436386 6.922632 6.593579 5.452699 10.782538 36 H 6.025198 4.877270 4.034289 2.572551 9.729383 37 H 10.053633 8.034614 8.076668 3.349953 7.730834 38 H 11.848681 9.954043 9.787917 4.091141 5.633081 39 H 13.947633 12.179435 11.880913 5.839061 3.491421 40 H 12.490690 11.277782 10.588501 4.862314 3.493120 41 H 10.072690 8.805421 8.150397 2.479534 5.649043 42 H 3.933691 3.307774 2.068832 4.963547 12.162950 43 H 4.155325 2.793127 2.085135 5.137895 12.490895 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056006 3.614081 1.517783 0.000000 15 C 4.654854 4.120621 2.693073 1.573479 0.000000 16 C 5.038191 5.037463 3.893089 2.590238 1.478392 17 C 5.759791 5.733846 4.989418 3.827471 2.450419 18 C 6.331684 5.873813 5.309212 4.374400 2.812933 19 C 5.818018 4.965166 4.518236 3.898672 2.437181 20 C 4.878549 3.906471 3.186190 2.687682 1.468869 21 C 5.475391 4.790908 2.598834 1.468530 1.585098 22 C 6.609712 6.175652 3.886448 2.620481 2.680349 23 C 8.506554 8.407130 6.088697 4.793842 4.887822 24 C 8.795545 8.379668 6.047583 4.835642 4.717450 25 C 10.194085 9.650831 7.331274 6.190362 5.944768 26 C 11.282933 10.868210 8.495770 7.333907 7.184831 27 C 12.573553 12.061111 9.705414 8.585062 8.351771 28 C 12.879493 12.170500 9.899578 8.852739 8.472466 29 C 11.946566 11.104266 8.927280 7.939528 7.458262 30 C 10.582907 9.801024 7.599487 6.570236 6.128382 31 C 14.275232 13.507078 11.260950 10.247771 9.827299 32 H 1.080222 3.136797 4.463228 4.872366 5.422563 33 H 3.150749 1.079561 2.876239 4.063179 4.429513 34 H 5.114296 5.456711 4.160450 2.759037 2.218837 35 H 7.388899 6.923176 6.350475 5.378568 3.808661 36 H 5.948080 4.887852 2.756670 2.177050 2.211846 37 H 9.280632 9.331248 7.031292 5.734903 5.865356 38 H 11.217271 10.980705 8.581509 7.387983 7.381966 39 H 13.426790 12.996854 10.610769 9.476783 9.301057 40 H 12.369684 11.384688 9.321330 8.419795 7.838557 41 H 9.905304 8.995757 6.904424 5.948988 5.399703 42 H 4.146003 2.666483 1.086265 2.176918 2.909633 43 H 3.904388 3.175234 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639433 3.736326 4.063112 3.647046 2.644790 22 C 3.099927 4.140119 4.651120 4.587264 3.859702 23 C 4.749010 5.598102 6.322295 6.625521 6.125571 24 C 4.816336 5.540975 5.958135 6.140085 5.726269 25 C 6.051668 6.590524 6.814232 7.020218 6.768553 26 C 7.167256 7.706651 8.040069 8.342157 8.096236 27 C 8.355340 8.782893 8.981251 9.285600 9.141805 28 C 8.586441 8.895707 8.866578 9.092087 9.055707 29 C 7.689906 7.958263 7.780341 7.903482 7.898070 30 C 6.382029 6.755438 6.677999 6.777902 6.667320 31 C 9.942703 10.175573 10.060904 10.290314 10.328282 32 H 5.565087 6.211114 6.910004 6.552804 5.720074 33 H 5.519518 6.128485 6.022462 4.935694 3.927288 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389708 4.380092 3.703765 2.710573 37 H 5.578368 6.372517 7.184029 7.592903 7.136258 38 H 7.267368 7.897201 8.411183 8.766374 8.440123 39 H 9.239961 9.677515 9.946958 10.301771 10.149777 40 H 8.149501 8.314428 7.949846 7.997568 8.087883 41 H 5.790845 6.124761 5.892671 5.867783 5.777419 42 H 4.306613 5.248780 5.273358 4.272656 2.967530 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423901 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508473 1.400524 27 C 7.279202 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491334 5.521348 4.950597 3.765263 2.421938 30 C 5.131745 4.136490 3.768436 2.486132 1.399973 31 C 8.829006 7.727454 6.621138 5.705849 4.230074 32 H 6.300763 7.323046 9.049689 9.458543 10.885548 33 H 5.007830 6.460114 8.795749 8.607182 9.783352 34 H 2.958766 3.073026 4.309333 4.679916 6.007686 35 H 4.901606 5.297823 6.721016 6.270071 6.935900 36 H 1.085128 2.129156 4.479519 3.911480 4.949060 37 H 4.931959 3.482944 1.080086 2.211125 2.943510 38 H 6.288575 4.840789 2.737955 2.738087 2.162528 39 H 8.220290 6.865580 5.071768 4.653484 3.404588 40 H 6.952177 6.157072 5.889967 4.632744 3.404698 41 H 4.482508 3.743046 4.034688 2.678467 2.147337 42 H 2.758339 4.153780 6.486900 6.217218 7.368752 43 H 3.079318 4.114851 6.092303 6.150186 7.437994 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916815 13.233456 13.607444 12.724205 11.350958 33 H 11.054325 12.178774 12.173422 11.038278 9.790380 34 H 6.978896 8.239948 8.644948 7.892782 6.566247 35 H 8.115225 8.935462 8.728568 7.652067 6.682354 36 H 6.252248 7.321423 7.322275 6.251610 4.964219 37 H 2.923185 4.253366 5.283252 5.303827 4.304286 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610640 9.731575 9.776932 8.708669 7.441621 43 H 8.506155 9.732167 10.013841 9.130670 7.814683 31 32 33 34 35 31 C 0.000000 32 H 15.015948 0.000000 33 H 13.462108 4.166288 0.000000 34 H 10.032623 5.508598 6.080832 0.000000 35 H 9.832949 7.932009 7.018367 4.190830 0.000000 36 H 8.640095 6.871130 4.871147 3.968228 5.152913 37 H 6.623096 9.745345 9.773911 5.012572 7.523100 38 H 4.583197 11.782324 11.260470 6.919310 8.556564 39 H 2.675307 14.049693 13.150997 9.044137 9.888490 40 H 2.676166 13.188664 11.224758 8.475763 7.744380 41 H 4.596527 10.717824 8.918625 6.129802 5.927962 42 H 11.084924 5.195145 2.573225 4.783073 6.261052 43 H 11.377299 4.811190 3.529852 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590239 2.280104 0.000000 39 H 8.311046 4.707121 2.454275 0.000000 40 H 6.582370 6.321491 4.956177 4.302434 0.000000 41 H 4.185653 4.775812 4.295743 4.955199 2.475998 42 H 2.492353 7.493155 8.823837 10.686763 8.987104 43 H 3.221966 6.970017 8.510241 10.583710 9.587291 41 42 43 41 H 0.000000 42 H 6.647878 0.000000 43 H 7.215520 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252943 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3148586256 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2807276410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000017 0.000023 -0.000014 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1872 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3311 1209. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001642 -0.000000295 0.000000136 2 9 -0.000000198 -0.000002507 -0.000000166 3 9 -0.000001297 0.000001164 -0.000000035 4 8 0.000001460 0.000000492 0.000000146 5 1 0.000001685 0.000000653 0.000000161 6 7 0.000000407 0.000001948 0.000000094 7 7 0.000001265 0.000001408 0.000000241 8 7 0.000000557 0.000001834 0.000000018 9 7 0.000000075 0.000000000 0.000000082 10 7 -0.000001758 -0.000001502 -0.000000244 11 6 0.000001264 0.000001414 0.000000213 12 6 0.000000011 0.000002112 0.000000236 13 6 0.000000440 0.000001856 0.000000198 14 6 0.000000694 0.000001233 0.000000082 15 6 -0.000000283 -0.000000258 0.000000031 16 6 0.000000204 -0.000000886 -0.000000051 17 6 -0.000000398 -0.000001556 -0.000000198 18 6 -0.000001602 -0.000001353 -0.000000245 19 6 -0.000001906 -0.000000482 -0.000000147 20 6 -0.000001129 0.000000263 -0.000000040 21 6 -0.000000122 0.000000668 0.000000057 22 6 0.000000579 0.000000159 0.000000006 23 6 0.000001364 -0.000000726 0.000000088 24 6 0.000000501 -0.000000500 -0.000000021 25 6 0.000000033 -0.000000724 -0.000000045 26 6 0.000000583 -0.000001063 -0.000000018 27 6 0.000000105 -0.000001290 -0.000000101 28 6 -0.000000899 -0.000001073 -0.000000147 29 6 -0.000001407 -0.000000750 -0.000000126 30 6 -0.000000971 -0.000000547 -0.000000123 31 6 -0.000001299 -0.000001339 -0.000000169 32 1 0.000001698 0.000001132 0.000000201 33 1 -0.000000675 0.000002498 0.000000107 34 1 0.000000902 -0.000001012 -0.000000018 35 1 -0.000001927 -0.000002031 -0.000000239 36 1 -0.000000527 0.000001158 0.000000021 37 1 0.000001971 -0.000001077 0.000000045 38 1 0.000001301 -0.000001093 0.000000005 39 1 0.000000503 -0.000001501 -0.000000083 40 1 -0.000002168 -0.000000685 -0.000000197 41 1 -0.000001356 -0.000000300 -0.000000103 42 1 -0.000000285 0.000002161 0.000000120 43 1 0.000000962 0.000002396 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002507 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000044 Search for a local minimum. Step number 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= -3.32D-11 DEPred=-2.30D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.41528984D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 0.00000 0.00000 2.02659 A27 2.16561 -0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12496 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 -0.00000 0.00000 0.00000 0.00000 2.13130 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12272 -0.00000 0.00000 0.00000 0.00000 3.12272 D5 -0.84998 -0.00000 0.00000 -0.00001 -0.00001 -0.84999 D6 1.68292 0.00000 0.00000 -0.00001 -0.00001 1.68290 D7 2.90550 -0.00000 0.00000 -0.00001 -0.00001 2.90549 D8 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00710 D11 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D13 3.11875 0.00000 0.00000 0.00000 0.00000 3.11875 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D19 0.01826 -0.00000 0.00000 -0.00000 -0.00000 0.01825 D20 -0.84111 0.00000 0.00000 0.00002 0.00002 -0.84110 D21 -2.99361 -0.00000 0.00000 0.00002 0.00002 -2.99360 D22 1.21645 0.00000 0.00000 0.00002 0.00002 1.21646 D23 2.27304 0.00000 0.00000 0.00002 0.00002 2.27306 D24 0.12054 0.00000 0.00000 0.00002 0.00002 0.12056 D25 -1.95258 0.00000 0.00000 0.00002 0.00002 -1.95256 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13094 -0.00000 0.00000 -0.00001 -0.00001 -3.13095 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D30 1.17440 -0.00000 0.00000 0.00001 0.00001 1.17441 D31 -1.31616 0.00000 0.00000 0.00001 0.00001 -1.31615 D32 -2.62173 -0.00000 0.00000 0.00000 0.00000 -2.62172 D33 -2.99869 0.00000 0.00000 0.00000 0.00000 -2.99869 D34 0.79393 0.00000 0.00000 0.00000 0.00000 0.79394 D35 -0.51163 -0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 -0.00000 0.00000 0.00000 0.00000 -0.90097 D37 2.89165 0.00000 0.00000 0.00000 0.00000 2.89166 D38 1.58608 -0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03361 -0.00000 0.00000 -0.00000 -0.00000 -0.03362 D40 -2.58404 0.00000 0.00000 -0.00001 -0.00001 -2.58405 D41 2.44632 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0.00000 0.00000 -0.22920 D60 -2.56898 -0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00001 0.00001 -2.47649 D71 -0.25570 0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69895 D73 2.78065 0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 -0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06324 -0.00000 0.00000 -0.00004 -0.00004 -0.06328 D76 3.06195 -0.00000 0.00000 -0.00004 -0.00004 3.06191 D77 1.27096 -0.00000 0.00000 -0.00004 -0.00004 1.27092 D78 -1.88704 -0.00000 0.00000 -0.00003 -0.00003 -1.88707 D79 -2.67953 -0.00000 0.00000 -0.00004 -0.00004 -2.67957 D80 0.44566 -0.00000 0.00000 -0.00003 -0.00003 0.44563 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 0.00000 0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95346 -0.00000 0.00000 -0.00004 -0.00004 -2.95350 D86 0.18854 -0.00000 0.00000 -0.00004 -0.00004 0.18850 D87 0.19847 -0.00000 0.00000 -0.00004 -0.00004 0.19843 D88 -2.94272 -0.00000 0.00000 -0.00004 -0.00004 -2.94276 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02158 -0.00000 0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 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 0.000045 0.000004 NO Predicted change in Energy=-2.382633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708037 5.250772 7.303181 2 9 0 -1.091597 8.017423 3.885120 3 9 0 3.926301 9.708389 4.030378 4 8 0 3.114446 5.636643 4.849348 5 1 0 3.289066 5.419102 3.912016 6 7 0 5.231375 7.470079 0.931309 7 7 0 4.367665 6.040627 2.442244 8 7 0 4.965575 7.083333 3.067009 9 7 0 2.060506 7.508362 8.471418 10 7 0 -0.517351 9.401911 15.385930 11 6 0 4.551038 6.321898 1.164623 12 6 0 5.469511 7.922557 2.151302 13 6 0 4.957399 7.164381 4.517670 14 6 0 3.556728 6.923843 5.050519 15 6 0 2.444199 8.031707 4.946867 16 6 0 1.085416 7.559523 4.605701 17 6 0 0.142475 8.435571 4.209631 18 6 0 0.383044 9.854989 4.363881 19 6 0 1.672003 10.260666 4.334248 20 6 0 2.684657 9.396682 4.460449 21 6 0 3.107263 7.546345 6.302340 22 6 0 2.326233 6.878743 7.363693 23 6 0 1.051662 5.472472 8.871398 24 6 0 1.337722 6.723964 9.342313 25 6 0 0.940411 7.282706 10.649329 26 6 0 0.404742 6.470883 11.657034 27 6 0 0.025960 7.010883 12.875443 28 6 0 0.185268 8.382411 13.105133 29 6 0 0.725909 9.203142 12.109363 30 6 0 1.099093 8.652046 10.893573 31 6 0 -0.203284 8.946352 14.366555 32 1 0 4.181120 5.675185 0.382445 33 1 0 5.988402 8.832237 2.413381 34 1 0 0.853052 6.506306 4.692623 35 1 0 -0.451609 10.488735 4.658441 36 1 0 3.749289 8.320856 6.709080 37 1 0 0.490814 4.681465 9.347151 38 1 0 0.289776 5.404138 11.500321 39 1 0 -0.386546 6.375184 13.650464 40 1 0 0.849900 10.264911 12.289522 41 1 0 1.518227 9.281361 10.117764 42 1 0 5.348583 8.135734 4.806497 43 1 0 5.602517 6.381483 4.924292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213008 0.000000 3 F 5.958379 5.297146 0.000000 4 O 2.854501 4.928352 4.231895 0.000000 5 H 3.745395 5.093349 4.337979 0.977960 0.000000 6 N 7.611832 7.000326 4.039490 4.816005 4.106543 7 N 5.596981 5.982738 4.021126 2.743703 1.926110 8 N 5.649335 6.183135 2.983134 2.948953 2.508862 9 N 2.566267 5.588294 5.295673 4.211118 5.163575 10 N 9.354953 11.598069 12.197890 11.763790 12.728011 11 C 6.849223 6.489625 4.480086 4.013797 3.155279 12 C 6.915849 6.786992 3.016889 4.248668 3.757891 13 C 4.688211 6.141511 2.787938 2.416706 2.489207 14 C 3.360255 4.915384 2.988472 1.375851 1.905801 15 C 3.718568 3.691797 2.418230 2.488990 2.934352 16 C 3.604772 2.338439 3.608219 2.806028 3.149393 17 C 4.707864 1.342792 3.996189 4.132293 4.369061 18 C 5.620846 2.404252 3.561935 5.048829 5.322240 19 C 5.823650 3.587665 2.340770 4.871094 5.121905 20 C 5.120887 4.061213 1.350482 3.804452 4.060448 21 C 2.868653 4.867781 3.241461 2.399624 3.204974 22 C 1.742446 5.007856 4.655975 2.913078 3.869324 23 C 1.714434 5.994440 7.045709 4.523153 5.440982 24 C 2.542733 6.111922 6.619984 4.952348 5.915955 25 C 3.989325 7.100943 7.655716 6.409035 7.374319 26 C 4.705666 8.064334 9.002706 7.374486 8.331319 27 C 6.080911 9.115260 10.036153 8.708931 9.670813 28 C 6.766730 9.315162 9.904783 9.180267 10.145351 29 C 6.299619 8.505730 8.704469 8.434029 9.385373 30 C 4.983011 7.370230 7.497494 7.048898 7.999377 31 C 8.197666 10.559948 11.156645 10.608428 11.573045 32 H 7.361579 6.749545 5.444179 4.592657 3.649550 33 H 7.420145 7.277109 2.763075 4.940180 4.602371 34 H 3.020327 2.591755 4.487400 2.427917 2.779483 35 H 6.252598 2.667394 4.491046 6.024616 6.344366 36 H 3.734311 5.612575 3.021924 3.326654 4.056543 37 H 2.446131 6.592908 8.083354 5.293963 6.157517 38 H 4.432941 8.168766 9.356865 7.229679 8.159554 39 H 6.777875 9.927538 11.056987 9.500633 10.452826 40 H 7.123313 8.913730 8.831048 9.050150 9.980681 41 H 4.919711 6.874197 6.560293 6.602128 7.520919 42 H 5.273520 6.506831 2.257985 3.352411 3.524457 43 H 4.701552 6.969028 3.831069 2.598249 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179800 6.620284 6.150424 0.000000 10 N 15.675327 14.237296 13.681889 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408459 12 C 1.322811 2.200085 1.340435 7.192825 14.600903 13 C 3.609779 2.432694 1.452947 4.913495 12.373298 14 C 4.480034 2.870677 2.438155 3.779272 11.382428 15 C 4.920212 3.733264 3.284907 3.583793 10.937196 16 C 5.540590 4.214351 4.201186 3.987127 11.053351 17 C 6.129965 5.168331 5.137744 4.764598 11.237386 18 C 6.401301 5.841169 5.510312 5.019204 11.068042 19 C 5.660079 5.353037 4.748573 4.984204 11.299133 20 C 4.759454 4.262485 3.534947 4.476962 11.385034 21 C 5.776300 4.330836 3.759664 2.408743 9.954524 22 C 7.082732 5.393565 5.046729 1.301571 8.877423 23 C 9.192684 7.256217 7.183628 2.307075 7.767974 24 C 9.298506 7.566932 7.257404 1.377009 6.865712 25 C 10.624848 8.980260 8.586808 2.459437 5.389943 26 C 11.804066 10.040032 9.744990 3.737120 4.831753 27 C 13.037236 11.342108 10.982277 4.876709 3.509238 28 C 13.209752 11.690748 11.193877 5.074622 2.595205 29 C 12.175863 10.803568 10.209433 4.229429 3.510141 30 C 10.849862 9.430166 8.869366 2.845903 4.832852 31 C 14.567798 13.096794 12.564541 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157620 33 H 2.150605 3.228112 2.128866 7.340356 14.523648 34 H 5.852014 4.199235 4.459644 4.091620 11.162855 35 H 7.436404 6.922615 6.593580 5.452719 10.782603 36 H 6.025200 4.877265 4.034290 2.572542 9.729369 37 H 10.053641 8.034615 8.076673 3.349953 7.730838 38 H 11.848693 9.954046 9.787928 4.091148 5.633081 39 H 13.947643 12.179435 11.880917 5.839064 3.491422 40 H 12.490693 11.277771 10.588483 4.862309 3.493120 41 H 10.072694 8.805411 8.150379 2.479526 5.649042 42 H 3.933690 3.307774 2.068831 4.963536 12.162927 43 H 4.155322 2.793135 2.085136 5.137880 12.490863 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614087 1.517783 0.000000 15 C 4.654845 4.120632 2.693072 1.573476 0.000000 16 C 5.038181 5.037475 3.893089 2.590239 1.478392 17 C 5.759784 5.733865 4.989419 3.827471 2.450420 18 C 6.331679 5.873835 5.309214 4.374398 2.812933 19 C 5.818011 4.965186 4.518235 3.898669 2.437180 20 C 4.878539 3.906484 3.186189 2.687680 1.468870 21 C 5.475390 4.790915 2.598835 1.468531 1.585099 22 C 6.609713 6.175659 3.886447 2.620482 2.680353 23 C 8.506558 8.407139 6.088701 4.793845 4.887820 24 C 8.795548 8.379674 6.047579 4.835642 4.717460 25 C 10.194088 9.650835 7.331264 6.190362 5.944784 26 C 11.282937 10.868219 8.495773 7.333910 7.184839 27 C 12.573556 12.061118 9.705411 8.585064 8.351783 28 C 12.879497 12.170501 9.899563 8.852738 8.472489 29 C 11.946569 11.104262 8.927254 7.939523 7.458293 30 C 10.582910 9.801021 7.599461 6.570231 6.128413 31 C 14.275235 13.507078 11.260933 10.247769 9.827323 32 H 1.080222 3.136796 4.463228 4.872364 5.422549 33 H 3.150749 1.079561 2.876238 4.063188 4.429534 34 H 5.114283 5.456718 4.160449 2.759039 2.218837 35 H 7.388895 6.923199 6.350474 5.378564 3.808659 36 H 5.948078 4.887856 2.756672 2.177050 2.211845 37 H 9.280636 9.331256 7.031298 5.734906 5.865351 38 H 11.217276 10.980721 8.581525 7.387992 7.381965 39 H 13.426794 12.996864 10.610773 9.476787 9.301064 40 H 12.369687 11.384679 9.321294 8.419787 7.838595 41 H 9.905307 8.995749 6.904387 5.948979 5.399744 42 H 4.146001 2.666482 1.086265 2.176917 2.909634 43 H 3.904391 3.175228 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384524 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736325 4.063107 3.647040 2.644789 22 C 3.099936 4.140123 4.651118 4.587261 3.859704 23 C 4.749009 5.598093 6.322280 6.625508 6.125566 24 C 4.816358 5.540997 5.958148 6.140092 5.726277 25 C 6.051702 6.590563 6.814262 7.020237 6.768569 26 C 7.167270 7.706660 8.040071 8.342159 8.096243 27 C 8.355362 8.782916 8.981266 9.285610 9.141817 28 C 8.586486 8.895764 8.866628 9.092120 9.055730 29 C 7.689972 7.958350 7.780422 7.903535 7.898103 30 C 6.382094 6.755521 6.678075 6.777952 6.667352 31 C 9.942752 10.175636 10.060959 10.290351 10.328308 32 H 5.565070 6.211098 6.909991 6.552790 5.720058 33 H 5.519542 6.128517 6.022500 4.935731 3.927317 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478512 4.389705 4.380083 3.703756 2.710569 37 H 5.578362 6.372501 7.184007 7.592885 7.136251 38 H 7.267359 7.897179 8.411156 8.766357 8.440121 39 H 9.239971 9.677520 9.946957 10.301771 10.149784 40 H 8.149582 8.314540 7.949955 7.997641 8.087925 41 H 5.790932 6.124875 5.892781 5.867857 5.777462 42 H 4.306615 5.248782 5.273360 4.272657 2.967532 43 H 4.679047 5.877251 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093685 4.721362 3.029043 2.508473 1.400524 27 C 7.279205 5.973952 4.410345 3.779689 2.421918 28 C 7.450842 6.309428 5.209885 4.270528 2.794739 29 C 6.491328 5.521346 4.950600 3.765263 2.421938 30 C 5.131739 4.136488 3.768439 2.486132 1.399974 31 C 8.829004 7.727454 6.621139 5.705850 4.230074 32 H 6.300759 7.323045 9.049692 9.458546 10.885552 33 H 5.007842 6.460124 8.795760 8.607191 9.783358 34 H 2.958773 3.073041 4.309340 4.679946 6.007726 35 H 4.901596 5.297815 6.720992 6.270078 6.935927 36 H 1.085128 2.129154 4.479520 3.911475 4.949052 37 H 4.931959 3.482944 1.080086 2.211126 2.943512 38 H 6.288583 4.840796 2.737951 2.738088 2.162528 39 H 8.220295 6.865583 5.071766 4.653484 3.404588 40 H 6.952168 6.157068 5.889971 4.632744 3.404698 41 H 4.482497 3.743041 4.034693 2.678468 2.147337 42 H 2.758340 4.153779 6.486903 6.217212 7.368740 43 H 3.079320 4.114849 6.092309 6.150178 7.437976 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916817 13.233459 13.607450 12.724212 11.350965 33 H 11.054338 12.178783 12.173424 11.038273 9.790376 34 H 6.978915 8.239976 8.645000 7.892852 6.566316 35 H 8.115219 8.935471 8.728621 7.652159 6.682438 36 H 6.252252 7.321423 7.322263 6.251585 4.964193 37 H 2.923181 4.253365 5.283255 5.303834 4.304293 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610642 9.731571 9.776913 8.708635 7.441589 43 H 8.506156 9.732160 10.013814 9.130626 7.814641 31 32 33 34 35 31 C 0.000000 32 H 15.015954 0.000000 33 H 13.462109 4.166288 0.000000 34 H 10.032678 5.508579 6.080849 0.000000 35 H 9.833011 7.931998 7.018406 4.190829 0.000000 36 H 8.640082 6.871125 4.871156 3.968234 5.152899 37 H 6.623100 9.745348 9.773922 5.012573 7.523068 38 H 4.583196 11.782325 11.260491 6.919306 8.556524 39 H 2.675308 14.049694 13.151011 9.044153 9.888479 40 H 2.676166 13.188673 11.224745 8.475847 7.744509 41 H 4.596527 10.717833 8.918615 6.129889 5.928087 42 H 11.084902 5.195143 2.573225 4.783075 6.261052 43 H 11.377268 4.811195 3.529840 4.756750 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590255 2.280090 0.000000 39 H 8.311052 4.707117 2.454274 0.000000 40 H 6.582336 6.321500 4.956177 4.302434 0.000000 41 H 4.185611 4.775821 4.295743 4.955198 2.475997 42 H 2.492355 7.493159 8.823855 10.686767 8.987058 43 H 3.221970 6.970026 8.510263 10.583714 9.587231 41 42 43 41 H 0.000000 42 H 6.647830 0.000000 43 H 7.215461 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252933 0.0642912 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3141390296 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2800080621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000018 -0.000023 0.000014 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2144 1833. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 2358 1839. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001690 -0.000000324 0.000000053 2 9 -0.000000116 -0.000002490 -0.000000203 3 9 -0.000001471 0.000001088 -0.000000002 4 8 0.000001562 0.000000675 0.000000145 5 1 0.000001744 0.000000667 0.000000170 6 7 0.000000363 0.000001874 0.000000226 7 7 0.000001416 0.000001320 0.000000133 8 7 0.000000558 0.000001820 0.000000316 9 7 -0.000000118 0.000000007 -0.000000087 10 7 -0.000001704 -0.000001512 -0.000000208 11 6 0.000001136 0.000001451 0.000000154 12 6 -0.000000016 0.000002176 0.000000059 13 6 0.000000410 0.000001933 0.000000123 14 6 0.000000444 0.000000580 0.000000125 15 6 -0.000000156 0.000000474 -0.000000049 16 6 0.000000068 -0.000000899 -0.000000053 17 6 -0.000000553 -0.000001631 -0.000000089 18 6 -0.000001408 -0.000001469 -0.000000161 19 6 -0.000001687 -0.000000485 -0.000000171 20 6 -0.000001234 0.000000241 -0.000000088 21 6 0.000000251 0.000000630 0.000000042 22 6 0.000000396 0.000000123 0.000000083 23 6 0.000001493 -0.000000679 0.000000012 24 6 0.000000502 -0.000000445 0.000000026 25 6 0.000000034 -0.000000663 -0.000000047 26 6 0.000000553 -0.000000994 -0.000000047 27 6 0.000000131 -0.000001193 -0.000000055 28 6 -0.000000864 -0.000001159 -0.000000133 29 6 -0.000001440 -0.000000800 -0.000000181 30 6 -0.000000960 -0.000000589 -0.000000091 31 6 -0.000001407 -0.000001321 -0.000000199 32 1 0.000001715 0.000001120 0.000000193 33 1 -0.000000667 0.000002565 0.000000152 34 1 0.000000881 -0.000001101 -0.000000005 35 1 -0.000002029 -0.000001965 -0.000000315 36 1 -0.000000508 0.000001107 0.000000065 37 1 0.000001977 -0.000001090 0.000000080 38 1 0.000001389 -0.000001148 0.000000027 39 1 0.000000573 -0.000001498 -0.000000050 40 1 -0.000002229 -0.000000668 -0.000000203 41 1 -0.000001405 -0.000000308 -0.000000132 42 1 -0.000000293 0.000002220 0.000000144 43 1 0.000000978 0.000002362 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002565 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000045 Search for a local minimum. Step number 149 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 2.73D-11 DEPred=-2.38D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-4.54517149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79410 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11505 A25 2.11126 -0.00000 0.00000 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2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 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0.00001 -2.58404 D41 2.44632 0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10411 -0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07995 0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 0.00001 0.00001 -2.88747 D48 0.27080 -0.00000 0.00000 0.00001 0.00001 0.27081 D49 -0.26608 0.00000 0.00000 0.00001 0.00001 -0.26607 D50 2.89220 0.00000 0.00000 0.00001 0.00001 2.89221 D51 2.29320 0.00000 0.00000 0.00001 0.00001 2.29321 D52 -0.83171 0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04288 0.00000 0.00000 -0.00001 -0.00001 0.04287 D54 3.07869 0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52964 0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 0.00000 0.00000 -0.00001 -0.00001 0.50617 D57 1.20082 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04655 -0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22920 0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00001 -0.00001 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00001 -0.00001 -2.47649 D71 -0.25570 -0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69895 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 -0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06328 0.00000 0.00000 0.00004 0.00004 -0.06324 D76 3.06191 0.00000 0.00000 0.00004 0.00004 3.06195 D77 1.27092 0.00000 0.00000 0.00004 0.00004 1.27096 D78 -1.88707 0.00000 0.00000 0.00004 0.00004 -1.88704 D79 -2.67957 0.00000 0.00000 0.00004 0.00004 -2.67953 D80 0.44563 0.00000 0.00000 0.00003 0.00003 0.44566 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95350 0.00000 0.00000 0.00004 0.00004 -2.95346 D86 0.18850 0.00000 0.00000 0.00004 0.00004 0.18854 D87 0.19843 0.00000 0.00000 0.00004 0.00004 0.19847 D88 -2.94276 0.00000 0.00000 0.00004 0.00004 -2.94272 D89 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 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 0.000045 0.000004 NO Predicted change in Energy=-2.455325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708080 5.250751 7.303195 2 9 0 -1.091587 8.017480 3.885167 3 9 0 3.926334 9.708384 4.030399 4 8 0 3.114433 5.636641 4.849336 5 1 0 3.289052 5.419100 3.912004 6 7 0 5.231334 7.470078 0.931293 7 7 0 4.367653 6.040611 2.442231 8 7 0 4.965564 7.083317 3.066994 9 7 0 2.060512 7.508356 8.471415 10 7 0 -0.517409 9.401921 15.385899 11 6 0 4.551007 6.321891 1.164609 12 6 0 5.469483 7.922550 2.151286 13 6 0 4.957402 7.164357 4.517656 14 6 0 3.556733 6.923832 5.050516 15 6 0 2.444218 8.031715 4.946885 16 6 0 1.085425 7.559549 4.605731 17 6 0 0.142493 8.435610 4.209669 18 6 0 0.383081 9.855025 4.363919 19 6 0 1.672046 10.260687 4.334279 20 6 0 2.684688 9.396689 4.460473 21 6 0 3.107289 7.546329 6.302346 22 6 0 2.326254 6.878730 7.363697 23 6 0 1.051696 5.472455 8.871408 24 6 0 1.337735 6.723955 9.342313 25 6 0 0.940409 7.282703 10.649322 26 6 0 0.404791 6.470871 11.657048 27 6 0 0.025995 7.010875 12.875450 28 6 0 0.185236 8.382415 13.105113 29 6 0 0.725825 9.203155 12.109322 30 6 0 1.099025 8.652055 10.893539 31 6 0 -0.203331 8.946360 14.366529 32 1 0 4.181083 5.675180 0.382432 33 1 0 5.988371 8.832232 2.413364 34 1 0 0.853048 6.506335 4.692654 35 1 0 -0.451563 10.488781 4.658481 36 1 0 3.749330 8.320827 6.709087 37 1 0 0.490853 4.681446 9.347165 38 1 0 0.289881 5.404117 11.500356 39 1 0 -0.386469 6.375170 13.650489 40 1 0 0.849765 10.264934 12.289460 41 1 0 1.518121 9.281376 10.117714 42 1 0 5.348600 8.135704 4.806486 43 1 0 5.602515 6.381449 4.924267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213045 0.000000 3 F 5.958384 5.297149 0.000000 4 O 2.854499 4.928349 4.231895 0.000000 5 H 3.745396 5.093358 4.337983 0.977961 0.000000 6 N 7.611824 7.000311 4.039492 4.815996 4.106532 7 N 5.596979 5.982757 4.021144 2.743703 1.926107 8 N 5.649327 6.183134 2.983139 2.948949 2.508855 9 N 2.566267 5.588257 5.295662 4.211119 5.163577 10 N 9.354952 11.597983 12.197875 11.763791 12.728011 11 C 6.849220 6.489632 4.480101 4.013792 3.155272 12 C 6.915839 6.786972 3.016882 4.248660 3.757881 13 C 4.688199 6.141509 2.787936 2.416706 2.489202 14 C 3.360251 4.915383 2.988473 1.375850 1.905802 15 C 3.718583 3.691797 2.418229 2.488993 2.934362 16 C 3.604797 2.338439 3.608221 2.806028 3.149405 17 C 4.707897 1.342792 3.996192 4.132291 4.369070 18 C 5.620881 2.404251 3.561935 5.048829 5.322247 19 C 5.823678 3.587666 2.340769 4.871095 5.121913 20 C 5.120902 4.061213 1.350483 3.804452 4.060454 21 C 2.868652 4.867782 3.241458 2.399625 3.204976 22 C 1.742446 5.007850 4.655971 2.913078 3.869326 23 C 1.714434 5.994448 7.045708 4.523152 5.440983 24 C 2.542733 6.111895 6.619976 4.952348 5.915956 25 C 3.989325 7.100895 7.655705 6.409036 7.374320 26 C 4.705666 8.064322 9.002695 7.374486 8.331320 27 C 6.080911 9.115231 10.036141 8.708931 9.670814 28 C 6.766730 9.315088 9.904768 9.180268 10.145352 29 C 6.299618 8.505619 8.704453 8.434031 9.385373 30 C 4.983010 7.370126 7.497479 7.048899 7.999377 31 C 8.197665 10.559866 11.156630 10.608429 11.573046 32 H 7.361579 6.749561 5.444199 4.592653 3.649545 33 H 7.420131 7.277076 2.763049 4.940171 4.602360 34 H 3.020347 2.591756 4.487403 2.427917 2.779499 35 H 6.252642 2.667392 4.491046 6.024618 6.344375 36 H 3.734305 5.612578 3.021921 3.326653 4.056543 37 H 2.446132 6.592925 8.083355 5.293962 6.157518 38 H 4.432941 8.168796 9.356856 7.229677 8.159555 39 H 6.777875 9.927532 11.056976 9.500633 10.452828 40 H 7.123312 8.913588 8.831031 9.050153 9.980681 41 H 4.919710 6.874057 6.560277 6.602130 7.520918 42 H 5.273509 6.506829 2.257979 3.352411 3.524453 43 H 4.701532 6.969027 3.831067 2.598251 2.702388 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179793 6.620290 6.150427 0.000000 10 N 15.675321 14.237302 13.681898 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408456 12 C 1.322811 2.200085 1.340435 7.192821 14.600904 13 C 3.609778 2.432694 1.452947 4.913504 12.373316 14 C 4.480030 2.870683 2.438154 3.779272 11.382430 15 C 4.920206 3.733281 3.284910 3.583776 10.937172 16 C 5.540583 4.214371 4.201188 3.987095 11.053300 17 C 6.129952 5.168350 5.137744 4.764565 11.237319 18 C 6.401285 5.841186 5.510310 5.019179 11.067983 19 C 5.660066 5.353054 4.748574 4.984188 11.299093 20 C 4.759448 4.262503 3.534949 4.476947 11.385007 21 C 5.776295 4.330842 3.759663 2.408744 9.954527 22 C 7.082726 5.393569 5.046729 1.301571 8.877423 23 C 9.192676 7.256217 7.183624 2.307075 7.767972 24 C 9.298498 7.566934 7.257404 1.377009 6.865712 25 C 10.624841 8.980264 8.586811 2.459437 5.389943 26 C 11.804057 10.040032 9.744987 3.737117 4.831753 27 C 13.037228 11.342110 10.982277 4.876707 3.509237 28 C 13.209745 11.690753 11.193883 5.074623 2.595205 29 C 12.175857 10.803576 10.209446 4.229433 3.510142 30 C 10.849857 9.430173 8.869378 2.845907 4.832852 31 C 14.567792 13.096799 12.564549 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560900 16.157613 33 H 2.150605 3.228113 2.128866 7.340348 14.523649 34 H 5.852011 4.199256 4.459649 4.091583 11.162798 35 H 7.436385 6.922632 6.593579 5.452698 10.782536 36 H 6.025197 4.877270 4.034289 2.572551 9.729384 37 H 10.053632 8.034614 8.076668 3.349953 7.730834 38 H 11.848681 9.954043 9.787917 4.091141 5.633081 39 H 13.947633 12.179435 11.880913 5.839061 3.491421 40 H 12.490690 11.277782 10.588502 4.862314 3.493120 41 H 10.072690 8.805421 8.150397 2.479534 5.649043 42 H 3.933691 3.307774 2.068832 4.963547 12.162950 43 H 4.155325 2.793127 2.085135 5.137895 12.490896 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056006 3.614081 1.517783 0.000000 15 C 4.654854 4.120621 2.693073 1.573479 0.000000 16 C 5.038191 5.037462 3.893089 2.590238 1.478392 17 C 5.759791 5.733846 4.989418 3.827471 2.450419 18 C 6.331684 5.873813 5.309212 4.374400 2.812933 19 C 5.818019 4.965166 4.518236 3.898672 2.437181 20 C 4.878550 3.906470 3.186190 2.687682 1.468869 21 C 5.475391 4.790908 2.598834 1.468530 1.585098 22 C 6.609712 6.175652 3.886448 2.620481 2.680349 23 C 8.506554 8.407130 6.088697 4.793842 4.887822 24 C 8.795545 8.379668 6.047583 4.835641 4.717450 25 C 10.194085 9.650831 7.331274 6.190362 5.944767 26 C 11.282933 10.868210 8.495770 7.333906 7.184831 27 C 12.573553 12.061111 9.705414 8.585062 8.351770 28 C 12.879493 12.170500 9.899578 8.852739 8.472466 29 C 11.946566 11.104266 8.927280 7.939528 7.458261 30 C 10.582907 9.801024 7.599487 6.570236 6.128382 31 C 14.275232 13.507078 11.260950 10.247771 9.827298 32 H 1.080222 3.136797 4.463228 4.872366 5.422563 33 H 3.150749 1.079561 2.876239 4.063179 4.429512 34 H 5.114296 5.456710 4.160450 2.759037 2.218837 35 H 7.388899 6.923175 6.350475 5.378568 3.808661 36 H 5.948080 4.887852 2.756670 2.177050 2.211846 37 H 9.280632 9.331248 7.031292 5.734903 5.865356 38 H 11.217271 10.980705 8.581509 7.387983 7.381966 39 H 13.426790 12.996854 10.610769 9.476783 9.301057 40 H 12.369684 11.384688 9.321330 8.419795 7.838556 41 H 9.905304 8.995757 6.904424 5.948988 5.399703 42 H 4.146003 2.666483 1.086265 2.176918 2.909633 43 H 3.904388 3.175234 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639433 3.736326 4.063112 3.647046 2.644791 22 C 3.099927 4.140119 4.651120 4.587265 3.859702 23 C 4.749010 5.598102 6.322295 6.625521 6.125571 24 C 4.816336 5.540975 5.958135 6.140085 5.726269 25 C 6.051667 6.590524 6.814232 7.020218 6.768553 26 C 7.167256 7.706650 8.040069 8.342157 8.096236 27 C 8.355339 8.782893 8.981251 9.285600 9.141805 28 C 8.586440 8.895706 8.866578 9.092087 9.055706 29 C 7.689905 7.958261 7.780340 7.903481 7.898069 30 C 6.382028 6.755436 6.677998 6.777901 6.667319 31 C 9.942702 10.175572 10.060903 10.290313 10.328282 32 H 5.565088 6.211114 6.910005 6.552804 5.720074 33 H 5.519518 6.128484 6.022462 4.935693 3.927288 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389708 4.380092 3.703766 2.710573 37 H 5.578368 6.372517 7.184029 7.592903 7.136259 38 H 7.267368 7.897202 8.411183 8.766374 8.440123 39 H 9.239961 9.677515 9.946958 10.301771 10.149777 40 H 8.149499 8.314426 7.949844 7.997567 8.087882 41 H 5.790844 6.124759 5.892669 5.867782 5.777418 42 H 4.306613 5.248779 5.273358 4.272656 2.967530 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423901 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508473 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491334 5.521348 4.950597 3.765263 2.421938 30 C 5.131745 4.136490 3.768436 2.486132 1.399973 31 C 8.829006 7.727454 6.621138 5.705849 4.230074 32 H 6.300763 7.323046 9.049689 9.458543 10.885548 33 H 5.007830 6.460114 8.795749 8.607182 9.783352 34 H 2.958766 3.073026 4.309333 4.679916 6.007685 35 H 4.901606 5.297823 6.721016 6.270070 6.935900 36 H 1.085128 2.129156 4.479519 3.911480 4.949061 37 H 4.931959 3.482944 1.080086 2.211125 2.943510 38 H 6.288575 4.840789 2.737956 2.738087 2.162528 39 H 8.220290 6.865580 5.071768 4.653484 3.404588 40 H 6.952177 6.157072 5.889967 4.632744 3.404698 41 H 4.482508 3.743046 4.034688 2.678467 2.147337 42 H 2.758339 4.153780 6.486900 6.217218 7.368752 43 H 3.079318 4.114851 6.092302 6.150186 7.437994 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916815 13.233456 13.607444 12.724205 11.350958 33 H 11.054325 12.178773 12.173422 11.038278 9.790380 34 H 6.978895 8.239947 8.644947 7.892781 6.566246 35 H 8.115225 8.935461 8.728567 7.652066 6.682352 36 H 6.252248 7.321423 7.322275 6.251610 4.964219 37 H 2.923185 4.253366 5.283252 5.303827 4.304286 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610640 9.731575 9.776933 8.708669 7.441621 43 H 8.506155 9.732167 10.013842 9.130671 7.814684 31 32 33 34 35 31 C 0.000000 32 H 15.015948 0.000000 33 H 13.462108 4.166288 0.000000 34 H 10.032623 5.508599 6.080831 0.000000 35 H 9.832948 7.932010 7.018366 4.190830 0.000000 36 H 8.640096 6.871130 4.871147 3.968228 5.152913 37 H 6.623096 9.745345 9.773911 5.012572 7.523101 38 H 4.583197 11.782324 11.260470 6.919310 8.556565 39 H 2.675307 14.049693 13.150997 9.044137 9.888490 40 H 2.676166 13.188664 11.224758 8.475762 7.744378 41 H 4.596527 10.717824 8.918626 6.129800 5.927960 42 H 11.084924 5.195145 2.573225 4.783073 6.261052 43 H 11.377299 4.811190 3.529852 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590239 2.280104 0.000000 39 H 8.311046 4.707121 2.454275 0.000000 40 H 6.582371 6.321491 4.956177 4.302434 0.000000 41 H 4.185653 4.775812 4.295743 4.955199 2.475998 42 H 2.492353 7.493155 8.823837 10.686763 8.987105 43 H 3.221966 6.970016 8.510241 10.583710 9.587292 41 42 43 41 H 0.000000 42 H 6.647878 0.000000 43 H 7.215521 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252943 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3148701095 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2807391246 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000018 0.000024 -0.000015 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3233. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2312 1582. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3233. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1185 222. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001641 -0.000000294 0.000000137 2 9 -0.000000199 -0.000002507 -0.000000166 3 9 -0.000001294 0.000001165 -0.000000035 4 8 0.000001458 0.000000489 0.000000146 5 1 0.000001685 0.000000653 0.000000161 6 7 0.000000408 0.000001949 0.000000092 7 7 0.000001263 0.000001409 0.000000243 8 7 0.000000557 0.000001834 0.000000013 9 7 0.000000079 0.000000000 0.000000085 10 7 -0.000001758 -0.000001502 -0.000000245 11 6 0.000001266 0.000001413 0.000000214 12 6 0.000000012 0.000002111 0.000000239 13 6 0.000000440 0.000001854 0.000000199 14 6 0.000000699 0.000001244 0.000000081 15 6 -0.000000285 -0.000000270 0.000000033 16 6 0.000000206 -0.000000886 -0.000000051 17 6 -0.000000395 -0.000001554 -0.000000199 18 6 -0.000001605 -0.000001352 -0.000000245 19 6 -0.000001909 -0.000000482 -0.000000146 20 6 -0.000001128 0.000000264 -0.000000041 21 6 -0.000000128 0.000000669 0.000000057 22 6 0.000000583 0.000000159 0.000000005 23 6 0.000001362 -0.000000727 0.000000089 24 6 0.000000501 -0.000000501 -0.000000022 25 6 0.000000033 -0.000000725 -0.000000045 26 6 0.000000584 -0.000001064 -0.000000018 27 6 0.000000105 -0.000001292 -0.000000102 28 6 -0.000000900 -0.000001072 -0.000000147 29 6 -0.000001406 -0.000000749 -0.000000125 30 6 -0.000000971 -0.000000547 -0.000000123 31 6 -0.000001298 -0.000001340 -0.000000168 32 1 0.000001698 0.000001133 0.000000201 33 1 -0.000000675 0.000002497 0.000000106 34 1 0.000000902 -0.000001011 -0.000000018 35 1 -0.000001925 -0.000002032 -0.000000238 36 1 -0.000000527 0.000001159 0.000000021 37 1 0.000001971 -0.000001077 0.000000044 38 1 0.000001300 -0.000001092 0.000000005 39 1 0.000000501 -0.000001501 -0.000000083 40 1 -0.000002167 -0.000000685 -0.000000197 41 1 -0.000001355 -0.000000300 -0.000000102 42 1 -0.000000285 0.000002160 0.000000120 43 1 0.000000962 0.000002396 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002507 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000045 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= -4.09D-12 DEPred=-2.46D-11 R= 1.67D-01 Trust test= 1.67D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-4.70740191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11505 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 0.00000 0.00000 2.02659 A27 2.16561 -0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12496 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 -0.00000 0.00000 0.00000 0.00000 2.13130 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12272 -0.00000 0.00000 0.00000 0.00000 3.12272 D5 -0.84998 -0.00000 0.00000 -0.00001 -0.00001 -0.84999 D6 1.68292 0.00000 0.00000 -0.00001 -0.00001 1.68290 D7 2.90550 -0.00000 0.00000 -0.00001 -0.00001 2.90549 D8 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00710 D11 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D13 3.11875 0.00000 0.00000 0.00000 0.00000 3.11875 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D19 0.01826 -0.00000 0.00000 -0.00000 -0.00000 0.01825 D20 -0.84111 0.00000 0.00000 0.00002 0.00002 -0.84110 D21 -2.99361 -0.00000 0.00000 0.00002 0.00002 -2.99360 D22 1.21645 0.00000 0.00000 0.00002 0.00002 1.21646 D23 2.27304 0.00000 0.00000 0.00002 0.00002 2.27306 D24 0.12054 0.00000 0.00000 0.00002 0.00002 0.12056 D25 -1.95258 0.00000 0.00000 0.00002 0.00002 -1.95256 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13094 -0.00000 0.00000 -0.00001 -0.00001 -3.13095 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D30 1.17440 -0.00000 0.00000 0.00001 0.00001 1.17441 D31 -1.31616 0.00000 0.00000 0.00001 0.00001 -1.31615 D32 -2.62173 -0.00000 0.00000 0.00000 0.00000 -2.62172 D33 -2.99869 0.00000 0.00000 0.00000 0.00000 -2.99869 D34 0.79393 0.00000 0.00000 0.00000 0.00000 0.79394 D35 -0.51163 -0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 -0.00000 0.00000 0.00000 0.00000 -0.90097 D37 2.89165 0.00000 0.00000 0.00000 0.00000 2.89166 D38 1.58608 -0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03361 -0.00000 0.00000 -0.00000 -0.00000 -0.03362 D40 -2.58404 0.00000 0.00000 -0.00001 -0.00001 -2.58405 D41 2.44632 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0.00000 0.00000 -0.22920 D60 -2.56898 -0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00001 0.00001 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00001 0.00001 -2.47649 D71 -0.25570 0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69895 D73 2.78065 0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 -0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06324 -0.00000 0.00000 -0.00004 -0.00004 -0.06328 D76 3.06195 -0.00000 0.00000 -0.00004 -0.00004 3.06191 D77 1.27096 -0.00000 0.00000 -0.00004 -0.00004 1.27092 D78 -1.88704 -0.00000 0.00000 -0.00004 -0.00004 -1.88707 D79 -2.67953 -0.00000 0.00000 -0.00004 -0.00004 -2.67957 D80 0.44566 -0.00000 0.00000 -0.00003 -0.00003 0.44563 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 0.00000 0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95346 -0.00000 0.00000 -0.00004 -0.00004 -2.95350 D86 0.18854 -0.00000 0.00000 -0.00004 -0.00004 0.18850 D87 0.19847 -0.00000 0.00000 -0.00004 -0.00004 0.19843 D88 -2.94272 -0.00000 0.00000 -0.00004 -0.00004 -2.94276 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02158 -0.00000 0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.539766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708037 5.250772 7.303180 2 9 0 -1.091597 8.017422 3.885119 3 9 0 3.926300 9.708389 4.030378 4 8 0 3.114446 5.636643 4.849348 5 1 0 3.289066 5.419102 3.912017 6 7 0 5.231376 7.470079 0.931309 7 7 0 4.367665 6.040627 2.442245 8 7 0 4.965575 7.083333 3.067009 9 7 0 2.060506 7.508362 8.471418 10 7 0 -0.517350 9.401911 15.385930 11 6 0 4.551038 6.321898 1.164623 12 6 0 5.469511 7.922557 2.151303 13 6 0 4.957399 7.164381 4.517671 14 6 0 3.556728 6.923843 5.050519 15 6 0 2.444199 8.031707 4.946867 16 6 0 1.085416 7.559522 4.605701 17 6 0 0.142475 8.435570 4.209630 18 6 0 0.383044 9.854989 4.363880 19 6 0 1.672003 10.260666 4.334247 20 6 0 2.684656 9.396682 4.460449 21 6 0 3.107263 7.546345 6.302340 22 6 0 2.326232 6.878743 7.363693 23 6 0 1.051662 5.472472 8.871398 24 6 0 1.337722 6.723964 9.342313 25 6 0 0.940411 7.282706 10.649329 26 6 0 0.404741 6.470883 11.657034 27 6 0 0.025960 7.010883 12.875442 28 6 0 0.185269 8.382411 13.105133 29 6 0 0.725910 9.203142 12.109364 30 6 0 1.099094 8.652045 10.893574 31 6 0 -0.203283 8.946352 14.366556 32 1 0 4.181120 5.675185 0.382445 33 1 0 5.988403 8.832237 2.413382 34 1 0 0.853052 6.506306 4.692623 35 1 0 -0.451610 10.488734 4.658440 36 1 0 3.749288 8.320856 6.709080 37 1 0 0.490813 4.681465 9.347151 38 1 0 0.289774 5.404138 11.500320 39 1 0 -0.386547 6.375185 13.650464 40 1 0 0.849902 10.264911 12.289523 41 1 0 1.518229 9.281361 10.117765 42 1 0 5.348583 8.135734 4.806497 43 1 0 5.602517 6.381483 4.924292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213008 0.000000 3 F 5.958379 5.297146 0.000000 4 O 2.854502 4.928352 4.231895 0.000000 5 H 3.745395 5.093349 4.337979 0.977960 0.000000 6 N 7.611832 7.000326 4.039490 4.816005 4.106543 7 N 5.596981 5.982738 4.021126 2.743703 1.926110 8 N 5.649335 6.183135 2.983134 2.948953 2.508862 9 N 2.566267 5.588295 5.295673 4.211118 5.163575 10 N 9.354953 11.598070 12.197890 11.763790 12.728011 11 C 6.849223 6.489625 4.480086 4.013797 3.155279 12 C 6.915849 6.786992 3.016889 4.248668 3.757891 13 C 4.688211 6.141511 2.787938 2.416706 2.489207 14 C 3.360255 4.915384 2.988472 1.375851 1.905801 15 C 3.718568 3.691797 2.418230 2.488990 2.934352 16 C 3.604772 2.338439 3.608219 2.806028 3.149392 17 C 4.707863 1.342792 3.996189 4.132293 4.369061 18 C 5.620846 2.404252 3.561935 5.048829 5.322240 19 C 5.823650 3.587665 2.340770 4.871094 5.121905 20 C 5.120887 4.061213 1.350482 3.804452 4.060447 21 C 2.868653 4.867781 3.241461 2.399624 3.204974 22 C 1.742446 5.007857 4.655975 2.913078 3.869324 23 C 1.714434 5.994440 7.045709 4.523153 5.440982 24 C 2.542733 6.111923 6.619984 4.952348 5.915955 25 C 3.989325 7.100944 7.655716 6.409035 7.374319 26 C 4.705666 8.064334 9.002706 7.374487 8.331319 27 C 6.080911 9.115260 10.036153 8.708931 9.670813 28 C 6.766730 9.315163 9.904783 9.180267 10.145351 29 C 6.299619 8.505732 8.704469 8.434029 9.385373 30 C 4.983011 7.370231 7.497494 7.048898 7.999377 31 C 8.197666 10.559949 11.156645 10.608428 11.573045 32 H 7.361579 6.749544 5.444179 4.592657 3.649550 33 H 7.420145 7.277110 2.763075 4.940180 4.602371 34 H 3.020327 2.591755 4.487400 2.427917 2.779483 35 H 6.252597 2.667394 4.491046 6.024615 6.344366 36 H 3.734311 5.612575 3.021924 3.326654 4.056543 37 H 2.446131 6.592908 8.083354 5.293963 6.157517 38 H 4.432941 8.168765 9.356865 7.229679 8.159554 39 H 6.777875 9.927537 11.056987 9.500633 10.452826 40 H 7.123313 8.913733 8.831049 9.050150 9.980681 41 H 4.919711 6.874199 6.560293 6.602128 7.520919 42 H 5.273520 6.506832 2.257985 3.352411 3.524457 43 H 4.701553 6.969028 3.831069 2.598249 2.702395 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179800 6.620284 6.150424 0.000000 10 N 15.675327 14.237296 13.681889 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810231 15.408459 12 C 1.322811 2.200085 1.340435 7.192825 14.600903 13 C 3.609779 2.432695 1.452947 4.913495 12.373297 14 C 4.480034 2.870677 2.438155 3.779272 11.382428 15 C 4.920212 3.733263 3.284907 3.583793 10.937197 16 C 5.540590 4.214350 4.201186 3.987128 11.053352 17 C 6.129965 5.168330 5.137744 4.764598 11.237387 18 C 6.401302 5.841169 5.510312 5.019204 11.068043 19 C 5.660079 5.353036 4.748573 4.984205 11.299134 20 C 4.759454 4.262485 3.534946 4.476963 11.385035 21 C 5.776300 4.330836 3.759664 2.408743 9.954524 22 C 7.082732 5.393565 5.046729 1.301571 8.877423 23 C 9.192684 7.256217 7.183628 2.307075 7.767974 24 C 9.298506 7.566931 7.257404 1.377009 6.865712 25 C 10.624848 8.980260 8.586808 2.459437 5.389943 26 C 11.804066 10.040032 9.744990 3.737120 4.831753 27 C 13.037237 11.342108 10.982277 4.876709 3.509238 28 C 13.209752 11.690748 11.193876 5.074622 2.595205 29 C 12.175863 10.803568 10.209433 4.229429 3.510141 30 C 10.849862 9.430166 8.869366 2.845903 4.832852 31 C 14.567798 13.096794 12.564541 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157620 33 H 2.150605 3.228112 2.128866 7.340356 14.523648 34 H 5.852014 4.199234 4.459644 4.091620 11.162856 35 H 7.436405 6.922615 6.593580 5.452720 10.782604 36 H 6.025200 4.877265 4.034290 2.572542 9.729369 37 H 10.053641 8.034615 8.076673 3.349953 7.730838 38 H 11.848693 9.954046 9.787928 4.091148 5.633081 39 H 13.947643 12.179435 11.880917 5.839064 3.491422 40 H 12.490693 11.277771 10.588482 4.862309 3.493120 41 H 10.072694 8.805411 8.150379 2.479526 5.649042 42 H 3.933690 3.307774 2.068831 4.963536 12.162926 43 H 4.155322 2.793135 2.085136 5.137879 12.490862 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614087 1.517783 0.000000 15 C 4.654845 4.120632 2.693072 1.573476 0.000000 16 C 5.038181 5.037475 3.893089 2.590239 1.478392 17 C 5.759783 5.733865 4.989419 3.827471 2.450420 18 C 6.331679 5.873836 5.309214 4.374398 2.812933 19 C 5.818011 4.965186 4.518235 3.898669 2.437180 20 C 4.878539 3.906484 3.186189 2.687680 1.468870 21 C 5.475390 4.790915 2.598836 1.468531 1.585099 22 C 6.609713 6.175659 3.886447 2.620482 2.680353 23 C 8.506558 8.407139 6.088701 4.793845 4.887820 24 C 8.795548 8.379674 6.047579 4.835642 4.717460 25 C 10.194088 9.650835 7.331264 6.190362 5.944784 26 C 11.282937 10.868219 8.495773 7.333910 7.184839 27 C 12.573556 12.061118 9.705411 8.585064 8.351783 28 C 12.879497 12.170501 9.899563 8.852738 8.472489 29 C 11.946569 11.104262 8.927253 7.939523 7.458293 30 C 10.582910 9.801021 7.599461 6.570231 6.128413 31 C 14.275236 13.507078 11.260933 10.247769 9.827323 32 H 1.080222 3.136796 4.463228 4.872364 5.422549 33 H 3.150749 1.079561 2.876238 4.063188 4.429534 34 H 5.114283 5.456719 4.160449 2.759039 2.218837 35 H 7.388895 6.923199 6.350474 5.378564 3.808659 36 H 5.948078 4.887857 2.756672 2.177050 2.211845 37 H 9.280636 9.331257 7.031298 5.734906 5.865351 38 H 11.217276 10.980721 8.581525 7.387992 7.381965 39 H 13.426794 12.996865 10.610773 9.476787 9.301064 40 H 12.369687 11.384679 9.321293 8.419787 7.838595 41 H 9.905307 8.995749 6.904386 5.948979 5.399745 42 H 4.146001 2.666482 1.086265 2.176917 2.909634 43 H 3.904391 3.175227 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384524 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736325 4.063106 3.647040 2.644789 22 C 3.099936 4.140123 4.651118 4.587261 3.859704 23 C 4.749009 5.598093 6.322279 6.625508 6.125566 24 C 4.816359 5.540997 5.958148 6.140092 5.726278 25 C 6.051702 6.590563 6.814262 7.020237 6.768569 26 C 7.167270 7.706660 8.040071 8.342159 8.096243 27 C 8.355362 8.782916 8.981266 9.285610 9.141817 28 C 8.586487 8.895765 8.866629 9.092121 9.055730 29 C 7.689973 7.958351 7.780423 7.903536 7.898104 30 C 6.382095 6.755522 6.678076 6.777953 6.667352 31 C 9.942753 10.175637 10.060960 10.290351 10.328308 32 H 5.565070 6.211097 6.909991 6.552789 5.720058 33 H 5.519542 6.128517 6.022501 4.935731 3.927318 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478512 4.389705 4.380083 3.703756 2.710569 37 H 5.578361 6.372501 7.184007 7.592884 7.136251 38 H 7.267358 7.897179 8.411156 8.766357 8.440121 39 H 9.239971 9.677520 9.946956 10.301771 10.149784 40 H 8.149584 8.314542 7.949956 7.997642 8.087926 41 H 5.790933 6.124877 5.892783 5.867859 5.777463 42 H 4.306615 5.248782 5.273360 4.272657 2.967532 43 H 4.679047 5.877251 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093685 4.721362 3.029043 2.508473 1.400524 27 C 7.279205 5.973952 4.410345 3.779689 2.421918 28 C 7.450842 6.309428 5.209885 4.270528 2.794739 29 C 6.491328 5.521345 4.950600 3.765263 2.421938 30 C 5.131739 4.136488 3.768439 2.486132 1.399974 31 C 8.829004 7.727454 6.621139 5.705850 4.230074 32 H 6.300759 7.323045 9.049692 9.458546 10.885552 33 H 5.007842 6.460125 8.795760 8.607191 9.783358 34 H 2.958773 3.073042 4.309341 4.679947 6.007727 35 H 4.901596 5.297815 6.720991 6.270078 6.935928 36 H 1.085128 2.129154 4.479520 3.911475 4.949052 37 H 4.931959 3.482944 1.080086 2.211126 2.943512 38 H 6.288584 4.840796 2.737951 2.738088 2.162528 39 H 8.220295 6.865583 5.071766 4.653484 3.404588 40 H 6.952168 6.157068 5.889971 4.632744 3.404698 41 H 4.482497 3.743041 4.034693 2.678468 2.147337 42 H 2.758340 4.153779 6.486903 6.217212 7.368740 43 H 3.079320 4.114849 6.092309 6.150177 7.437976 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916818 13.233459 13.607450 12.724212 11.350965 33 H 11.054338 12.178784 12.173424 11.038273 9.790376 34 H 6.978916 8.239977 8.645001 7.892854 6.566317 35 H 8.115219 8.935471 8.728622 7.652161 6.682440 36 H 6.252252 7.321423 7.322262 6.251585 4.964192 37 H 2.923181 4.253365 5.283255 5.303834 4.304293 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610642 9.731571 9.776913 8.708635 7.441588 43 H 8.506156 9.732160 10.013813 9.130625 7.814640 31 32 33 34 35 31 C 0.000000 32 H 15.015954 0.000000 33 H 13.462109 4.166288 0.000000 34 H 10.032679 5.508578 6.080849 0.000000 35 H 9.833012 7.931998 7.018407 4.190829 0.000000 36 H 8.640081 6.871125 4.871156 3.968234 5.152899 37 H 6.623100 9.745348 9.773922 5.012573 7.523068 38 H 4.583196 11.782325 11.260492 6.919306 8.556523 39 H 2.675308 14.049694 13.151011 9.044153 9.888479 40 H 2.676166 13.188673 11.224745 8.475849 7.744511 41 H 4.596527 10.717833 8.918615 6.129891 5.928090 42 H 11.084901 5.195143 2.573225 4.783075 6.261052 43 H 11.377267 4.811195 3.529840 4.756750 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590255 2.280090 0.000000 39 H 8.311052 4.707116 2.454274 0.000000 40 H 6.582335 6.321500 4.956177 4.302434 0.000000 41 H 4.185610 4.775821 4.295743 4.955198 2.475997 42 H 2.492355 7.493160 8.823855 10.686767 8.987057 43 H 3.221970 6.970026 8.510263 10.583714 9.587230 41 42 43 41 H 0.000000 42 H 6.647829 0.000000 43 H 7.215460 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252933 0.0642912 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3141273506 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2799963835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000018 -0.000024 0.000015 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1448. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2144 1833. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3249 241. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001691 -0.000000324 0.000000052 2 9 -0.000000115 -0.000002489 -0.000000204 3 9 -0.000001474 0.000001087 -0.000000002 4 8 0.000001564 0.000000677 0.000000145 5 1 0.000001745 0.000000668 0.000000170 6 7 0.000000362 0.000001873 0.000000228 7 7 0.000001418 0.000001318 0.000000131 8 7 0.000000558 0.000001820 0.000000321 9 7 -0.000000122 0.000000008 -0.000000090 10 7 -0.000001703 -0.000001512 -0.000000207 11 6 0.000001134 0.000001451 0.000000152 12 6 -0.000000017 0.000002177 0.000000056 13 6 0.000000410 0.000001934 0.000000122 14 6 0.000000441 0.000000570 0.000000126 15 6 -0.000000154 0.000000486 -0.000000050 16 6 0.000000066 -0.000000899 -0.000000053 17 6 -0.000000556 -0.000001632 -0.000000087 18 6 -0.000001405 -0.000001472 -0.000000160 19 6 -0.000001684 -0.000000485 -0.000000172 20 6 -0.000001235 0.000000241 -0.000000088 21 6 0.000000257 0.000000630 0.000000042 22 6 0.000000393 0.000000122 0.000000084 23 6 0.000001495 -0.000000679 0.000000011 24 6 0.000000502 -0.000000445 0.000000027 25 6 0.000000034 -0.000000662 -0.000000047 26 6 0.000000553 -0.000000993 -0.000000048 27 6 0.000000131 -0.000001192 -0.000000054 28 6 -0.000000863 -0.000001160 -0.000000133 29 6 -0.000001441 -0.000000801 -0.000000182 30 6 -0.000000960 -0.000000590 -0.000000090 31 6 -0.000001408 -0.000001321 -0.000000200 32 1 0.000001715 0.000001120 0.000000193 33 1 -0.000000667 0.000002566 0.000000152 34 1 0.000000881 -0.000001102 -0.000000004 35 1 -0.000002030 -0.000001964 -0.000000316 36 1 -0.000000507 0.000001106 0.000000065 37 1 0.000001977 -0.000001090 0.000000080 38 1 0.000001391 -0.000001149 0.000000028 39 1 0.000000574 -0.000001498 -0.000000049 40 1 -0.000002230 -0.000000668 -0.000000203 41 1 -0.000001406 -0.000000308 -0.000000133 42 1 -0.000000293 0.000002221 0.000000145 43 1 0.000000978 0.000002361 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002566 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000046 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= 1.23D-11 DEPred=-2.54D-11 R=-4.83D-01 Trust test=-4.83D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-4.84952509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685459D-03 Quartic linear search produced a step of -0.66195. Iteration 1 RMS(Cart)= 0.00003171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 -0.00000 0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 -0.00000 0.00000 -0.00000 2.60217 R15 2.19184 0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 -0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 -0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 -0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73613 0.00000 -0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 -0.00000 -0.00000 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-3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.262800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708067 5.250756 7.303191 2 9 0 -1.091589 8.017460 3.885152 3 9 0 3.926325 9.708386 4.030398 4 8 0 3.114437 5.636641 4.849339 5 1 0 3.289057 5.419101 3.912007 6 7 0 5.231344 7.470081 0.931297 7 7 0 4.367657 6.040616 2.442234 8 7 0 4.965566 7.083323 3.066998 9 7 0 2.060513 7.508356 8.471417 10 7 0 -0.517394 9.401920 15.385907 11 6 0 4.551015 6.321894 1.164612 12 6 0 5.469489 7.922554 2.151290 13 6 0 4.957402 7.164364 4.517659 14 6 0 3.556733 6.923835 5.050517 15 6 0 2.444212 8.031712 4.946881 16 6 0 1.085423 7.559540 4.605723 17 6 0 0.142488 8.435597 4.209657 18 6 0 0.383070 9.855012 4.363907 19 6 0 1.672032 10.260680 4.334270 20 6 0 2.684678 9.396687 4.460468 21 6 0 3.107283 7.546333 6.302345 22 6 0 2.326250 6.878733 7.363697 23 6 0 1.051685 5.472460 8.871405 24 6 0 1.337732 6.723957 9.342314 25 6 0 0.940410 7.282703 10.649325 26 6 0 0.404774 6.470876 11.657044 27 6 0 0.025981 7.010879 12.875447 28 6 0 0.185245 8.382415 13.105118 29 6 0 0.725853 9.203151 12.109335 30 6 0 1.099049 8.652051 10.893550 31 6 0 -0.203318 8.946359 14.366536 32 1 0 4.181093 5.675183 0.382434 33 1 0 5.988377 8.832236 2.413369 34 1 0 0.853050 6.506325 4.692646 35 1 0 -0.451578 10.488765 4.658468 36 1 0 3.749320 8.320834 6.709085 37 1 0 0.490840 4.681452 9.347161 38 1 0 0.289845 5.404124 11.500344 39 1 0 -0.386499 6.375176 13.650479 40 1 0 0.849810 10.264927 12.289480 41 1 0 1.518159 9.281370 10.117731 42 1 0 5.348596 8.135712 4.806489 43 1 0 5.602516 6.381459 4.924272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213033 0.000000 3 F 5.958381 5.297149 0.000000 4 O 2.854501 4.928348 4.231895 0.000000 5 H 3.745397 5.093354 4.337983 0.977960 0.000000 6 N 7.611827 7.000312 4.039494 4.815999 4.106535 7 N 5.596981 5.982750 4.021141 2.743704 1.926108 8 N 5.649331 6.183132 2.983140 2.948950 2.508857 9 N 2.566267 5.588270 5.295662 4.211119 5.163577 10 N 9.354952 11.598008 12.197874 11.763791 12.728012 11 C 6.849222 6.489627 4.480100 4.013794 3.155274 12 C 6.915843 6.786975 3.016885 4.248662 3.757884 13 C 4.688204 6.141509 2.787937 2.416706 2.489204 14 C 3.360253 4.915383 2.988472 1.375851 1.905802 15 C 3.718578 3.691797 2.418230 2.488992 2.934359 16 C 3.604789 2.338439 3.608221 2.806027 3.149400 17 C 4.707887 1.342792 3.996192 4.132291 4.369066 18 C 5.620870 2.404251 3.561935 5.048828 5.322244 19 C 5.823669 3.587666 2.340769 4.871095 5.121910 20 C 5.120897 4.061213 1.350483 3.804452 4.060452 21 C 2.868653 4.867782 3.241458 2.399624 3.204976 22 C 1.742446 5.007854 4.655971 2.913079 3.869326 23 C 1.714434 5.994445 7.045706 4.523153 5.440984 24 C 2.542733 6.111904 6.619976 4.952349 5.915957 25 C 3.989325 7.100910 7.655705 6.409036 7.374320 26 C 4.705666 8.064324 9.002695 7.374487 8.331321 27 C 6.080911 9.115238 10.036140 8.708932 9.670815 28 C 6.766730 9.315110 9.904768 9.180269 10.145352 29 C 6.299618 8.505654 8.704453 8.434030 9.385373 30 C 4.983010 7.370159 7.497479 7.048899 7.999378 31 C 8.197665 10.559890 11.156630 10.608429 11.573046 32 H 7.361581 6.749554 5.444197 4.592655 3.649547 33 H 7.420136 7.277083 2.763057 4.940173 4.602363 34 H 3.020340 2.591755 4.487403 2.427916 2.779494 35 H 6.252629 2.667392 4.491046 6.024616 6.344372 36 H 3.734307 5.612578 3.021919 3.326653 4.056543 37 H 2.446132 6.592918 8.083353 5.293964 6.157519 38 H 4.432941 8.168784 9.356856 7.229679 8.159556 39 H 6.777875 9.927530 11.056975 9.500634 10.452828 40 H 7.123312 8.913633 8.831031 9.050152 9.980681 41 H 4.919710 6.874103 6.560277 6.602129 7.520918 42 H 5.273513 6.506830 2.257980 3.352411 3.524454 43 H 4.701540 6.969026 3.831067 2.598250 2.702389 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179795 6.620289 6.150426 0.000000 10 N 15.675322 14.237301 13.681896 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408457 12 C 1.322811 2.200085 1.340435 7.192822 14.600903 13 C 3.609779 2.432694 1.452947 4.913501 12.373312 14 C 4.480031 2.870682 2.438155 3.779272 11.382429 15 C 4.920208 3.733277 3.284909 3.583781 10.937177 16 C 5.540584 4.214365 4.201187 3.987106 11.053314 17 C 6.129953 5.168343 5.137743 4.764577 11.237338 18 C 6.401287 5.841180 5.510310 5.019188 11.067999 19 C 5.660068 5.353049 4.748573 4.984194 11.299103 20 C 4.759450 4.262499 3.534949 4.476951 11.385012 21 C 5.776296 4.330841 3.759663 2.408744 9.954526 22 C 7.082728 5.393568 5.046729 1.301571 8.877423 23 C 9.192679 7.256218 7.183627 2.307075 7.767973 24 C 9.298501 7.566935 7.257404 1.377009 6.865712 25 C 10.624843 8.980264 8.586811 2.459437 5.389943 26 C 11.804060 10.040034 9.744989 3.737118 4.831753 27 C 13.037230 11.342111 10.982278 4.876708 3.509237 28 C 13.209746 11.690752 11.193882 5.074623 2.595205 29 C 12.175858 10.803574 10.209442 4.229432 3.510142 30 C 10.849857 9.430172 8.869374 2.845906 4.832852 31 C 14.567793 13.096799 12.564547 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157615 33 H 2.150605 3.228113 2.128866 7.340349 14.523648 34 H 5.852011 4.199250 4.459647 4.091594 11.162813 35 H 7.436388 6.922626 6.593578 5.452708 10.782555 36 H 6.025198 4.877269 4.034289 2.572548 9.729380 37 H 10.053636 8.034616 8.076671 3.349953 7.730835 38 H 11.848685 9.954046 9.787922 4.091144 5.633081 39 H 13.947636 12.179437 11.880916 5.839062 3.491421 40 H 12.490689 11.277779 10.588495 4.862312 3.493120 41 H 10.072690 8.805418 8.150391 2.479531 5.649043 42 H 3.933691 3.307774 2.068832 4.963544 12.162944 43 H 4.155324 2.793128 2.085135 5.137891 12.490888 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056006 3.614082 1.517783 0.000000 15 C 4.654852 4.120624 2.693073 1.573478 0.000000 16 C 5.038188 5.037465 3.893088 2.590238 1.478392 17 C 5.759787 5.733849 4.989418 3.827471 2.450419 18 C 6.331680 5.873817 5.309213 4.374399 2.812933 19 C 5.818015 4.965170 4.518236 3.898671 2.437181 20 C 4.878547 3.906474 3.186190 2.687681 1.468869 21 C 5.475391 4.790909 2.598835 1.468530 1.585098 22 C 6.609713 6.175654 3.886448 2.620482 2.680350 23 C 8.506556 8.407133 6.088699 4.793844 4.887821 24 C 8.795547 8.379670 6.047583 4.835642 4.717452 25 C 10.194086 9.650832 7.331272 6.190362 5.944771 26 C 11.282935 10.868213 8.495773 7.333908 7.184832 27 C 12.573555 12.061114 9.705415 8.585063 8.351772 28 C 12.879495 12.170499 9.899575 8.852739 8.472471 29 C 11.946567 11.104263 8.927272 7.939526 7.458269 30 C 10.582908 9.801021 7.599479 6.570234 6.128390 31 C 14.275233 13.507078 11.260946 10.247770 9.827304 32 H 1.080222 3.136797 4.463228 4.872366 5.422560 33 H 3.150749 1.079561 2.876238 4.063181 4.429518 34 H 5.114292 5.456712 4.160449 2.759037 2.218837 35 H 7.388895 6.923179 6.350475 5.378567 3.808660 36 H 5.948080 4.887852 2.756670 2.177050 2.211845 37 H 9.280634 9.331251 7.031295 5.734905 5.865353 38 H 11.217274 10.980711 8.581516 7.387987 7.381964 39 H 13.426792 12.996858 10.610772 9.476785 9.301057 40 H 12.369684 11.384684 9.321319 8.419792 7.838566 41 H 9.905304 8.995753 6.904412 5.948984 5.399714 42 H 4.146002 2.666483 1.086265 2.176918 2.909634 43 H 3.904388 3.175232 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639434 3.736326 4.063112 3.647045 2.644790 22 C 3.099931 4.140121 4.651121 4.587264 3.859702 23 C 4.749009 5.598099 6.322290 6.625517 6.125568 24 C 4.816342 5.540982 5.958139 6.140087 5.726270 25 C 6.051677 6.590536 6.814241 7.020223 6.768556 26 C 7.167259 7.706652 8.040068 8.342156 8.096236 27 C 8.355344 8.782898 8.981254 9.285601 9.141806 28 C 8.586453 8.895723 8.866592 9.092095 9.055711 29 C 7.689925 7.958289 7.780365 7.903496 7.898077 30 C 6.382048 6.755463 6.678022 6.777916 6.667327 31 C 9.942715 10.175590 10.060919 10.290322 10.328287 32 H 5.565082 6.211107 6.909999 6.552799 5.720070 33 H 5.519523 6.128490 6.022470 4.935702 3.927295 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389709 4.380091 3.703764 2.710572 37 H 5.578365 6.372511 7.184021 7.592896 7.136255 38 H 7.267363 7.897193 8.411173 8.766367 8.440121 39 H 9.239961 9.677514 9.946955 10.301769 10.149776 40 H 8.149524 8.314462 7.949879 7.997589 8.087893 41 H 5.790871 6.124797 5.892706 5.867806 5.777429 42 H 4.306614 5.248780 5.273360 4.272657 2.967532 43 H 4.679047 5.877250 6.294617 5.553842 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721360 3.029044 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794738 29 C 6.491332 5.521347 4.950597 3.765263 2.421938 30 C 5.131743 4.136489 3.768437 2.486132 1.399973 31 C 8.829005 7.727454 6.621138 5.705849 4.230074 32 H 6.300762 7.323046 9.049691 9.458545 10.885549 33 H 5.007833 6.460117 8.795752 8.607184 9.783353 34 H 2.958768 3.073030 4.309334 4.679924 6.007696 35 H 4.901605 5.297823 6.721008 6.270074 6.935909 36 H 1.085128 2.129155 4.479519 3.911479 4.949058 37 H 4.931959 3.482944 1.080086 2.211126 2.943510 38 H 6.288578 4.840792 2.737954 2.738087 2.162528 39 H 8.220292 6.865581 5.071767 4.653484 3.404588 40 H 6.952174 6.157070 5.889968 4.632744 3.404698 41 H 4.482504 3.743044 4.034690 2.678467 2.147337 42 H 2.758340 4.153780 6.486902 6.217217 7.368749 43 H 3.079319 4.114851 6.092306 6.150185 7.437990 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916817 13.233457 13.607446 12.724207 11.350960 33 H 11.054328 12.178776 12.173422 11.038274 9.790377 34 H 6.978899 8.239954 8.644962 7.892802 6.566267 35 H 8.115222 8.935463 8.728583 7.652096 6.682380 36 H 6.252250 7.321424 7.322272 6.251602 4.964211 37 H 2.923183 4.253366 5.283253 5.303829 4.304288 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610642 9.731576 9.776928 8.708659 7.441611 43 H 8.506158 9.732168 10.013835 9.130658 7.814671 31 32 33 34 35 31 C 0.000000 32 H 15.015950 0.000000 33 H 13.462107 4.166288 0.000000 34 H 10.032637 5.508593 6.080835 0.000000 35 H 9.832967 7.932004 7.018375 4.190829 0.000000 36 H 8.640092 6.871129 4.871149 3.968230 5.152911 37 H 6.623097 9.745347 9.773914 5.012570 7.523089 38 H 4.583197 11.782326 11.260477 6.919306 8.556550 39 H 2.675308 14.049694 13.151002 9.044139 9.888484 40 H 2.676166 13.188666 11.224751 8.475787 7.744421 41 H 4.596527 10.717827 8.918620 6.129828 5.928003 42 H 11.084918 5.195144 2.573225 4.783074 6.261053 43 H 11.377292 4.811191 3.529849 4.756750 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590245 2.280099 0.000000 39 H 8.311049 4.707120 2.454275 0.000000 40 H 6.582359 6.321494 4.956177 4.302434 0.000000 41 H 4.185639 4.775815 4.295743 4.955199 2.475998 42 H 2.492354 7.493158 8.823845 10.686766 8.987090 43 H 3.221967 6.970022 8.510251 10.583715 9.587274 41 42 43 41 H 0.000000 42 H 6.647863 0.000000 43 H 7.215502 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252940 0.0642914 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3146539620 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2805229830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000009 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000009 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1872 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1915 70. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 2 cycles NFock= 2 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 0.000001640 -0.000000298 0.000000064 2 9 -0.000000146 -0.000002493 -0.000000198 3 9 -0.000001404 0.000001111 -0.000000070 4 8 0.000001547 0.000000531 0.000000158 5 1 0.000001697 0.000000672 0.000000175 6 7 0.000000456 0.000001874 0.000000149 7 7 0.000001263 0.000001442 0.000000208 8 7 0.000000479 0.000001846 0.000000168 9 7 -0.000000030 0.000000006 0.000000016 10 7 -0.000001671 -0.000001553 -0.000000252 11 6 0.000001214 0.000001413 0.000000171 12 6 0.000000057 0.000002103 0.000000172 13 6 0.000000435 0.000001883 0.000000157 14 6 0.000000585 0.000000945 0.000000115 15 6 -0.000000195 0.000000047 -0.000000023 16 6 0.000000110 -0.000000876 -0.000000078 17 6 -0.000000474 -0.000001622 -0.000000111 18 6 -0.000001495 -0.000001370 -0.000000198 19 6 -0.000001819 -0.000000499 -0.000000151 20 6 -0.000001151 0.000000273 -0.000000041 21 6 0.000000030 0.000000676 0.000000056 22 6 0.000000467 0.000000132 0.000000034 23 6 0.000001441 -0.000000701 0.000000060 24 6 0.000000515 -0.000000467 -0.000000002 25 6 0.000000028 -0.000000694 -0.000000042 26 6 0.000000522 -0.000001007 -0.000000078 27 6 0.000000118 -0.000001349 -0.000000097 28 6 -0.000000850 -0.000001153 -0.000000207 29 6 -0.000001372 -0.000000723 -0.000000230 30 6 -0.000000925 -0.000000597 -0.000000105 31 6 -0.000001441 -0.000001223 0.000000001 32 1 0.000001706 0.000001124 0.000000197 33 1 -0.000000661 0.000002525 0.000000130 34 1 0.000000897 -0.000001059 -0.000000027 35 1 -0.000001975 -0.000002002 -0.000000268 36 1 -0.000000547 0.000001161 0.000000037 37 1 0.000001990 -0.000001086 0.000000063 38 1 0.000001331 -0.000001109 0.000000017 39 1 0.000000534 -0.000001497 -0.000000050 40 1 -0.000002191 -0.000000666 -0.000000181 41 1 -0.000001389 -0.000000305 -0.000000108 42 1 -0.000000301 0.000002193 0.000000136 43 1 0.000000975 0.000002394 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002525 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000047 Search for a local minimum. Step number 152 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -3.46D-11 DEPred=-2.26D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-5.51026795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46614 0.53386 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 0.00000 2.59998 R7 2.56029 0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 -0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.04132 0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 -0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 0.00000 -0.00000 2.06530 R21 2.97344 0.00000 -0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 -0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.52677 0.00000 -0.00000 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-0.00179 D109 0.00088 -0.00000 -0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.796764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708049 5.250767 7.303184 2 9 0 -1.091598 8.017449 3.885135 3 9 0 3.926309 9.708385 4.030373 4 8 0 3.114437 5.636644 4.849343 5 1 0 3.289058 5.419102 3.912012 6 7 0 5.231376 7.470069 0.931307 7 7 0 4.367662 6.040619 2.442242 8 7 0 4.965573 7.083325 3.067007 9 7 0 2.060499 7.508364 8.471414 10 7 0 -0.517357 9.401906 15.385928 11 6 0 4.551036 6.321889 1.164621 12 6 0 5.469512 7.922548 2.151300 13 6 0 4.957397 7.164374 4.517668 14 6 0 3.556726 6.923841 5.050517 15 6 0 2.444203 8.031712 4.946870 16 6 0 1.085415 7.559536 4.605708 17 6 0 0.142478 8.435590 4.209642 18 6 0 0.383056 9.855006 4.363892 19 6 0 1.672017 10.260675 4.334254 20 6 0 2.684666 9.396686 4.460451 21 6 0 3.107266 7.546343 6.302340 22 6 0 2.326233 6.878742 7.363691 23 6 0 1.051671 5.472468 8.871400 24 6 0 1.337721 6.723963 9.342311 25 6 0 0.940406 7.282706 10.649326 26 6 0 0.404765 6.470877 11.657041 27 6 0 0.025983 7.010876 12.875449 28 6 0 0.185261 8.382409 13.105129 29 6 0 0.725873 9.203147 12.109349 30 6 0 1.099059 8.652051 10.893559 31 6 0 -0.203291 8.946349 14.366552 32 1 0 4.181118 5.675176 0.382443 33 1 0 5.988405 8.832227 2.413379 34 1 0 0.853046 6.506320 4.692630 35 1 0 -0.451593 10.488757 4.658455 36 1 0 3.749298 8.320849 6.709081 37 1 0 0.490828 4.681458 9.347156 38 1 0 0.289825 5.404128 11.500336 39 1 0 -0.386500 6.375173 13.650479 40 1 0 0.849841 10.264920 12.289500 41 1 0 1.518172 9.281370 10.117742 42 1 0 5.348586 8.135725 4.806495 43 1 0 5.602512 6.381473 4.924290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213024 0.000000 3 F 5.958383 5.297145 0.000000 4 O 2.854499 4.928353 4.231894 0.000000 5 H 3.745394 5.093356 4.337977 0.977960 0.000000 6 N 7.611830 7.000337 4.039489 4.816003 4.106540 7 N 5.596978 5.982752 4.021127 2.743703 1.926108 8 N 5.649330 6.183142 2.983133 2.948951 2.508859 9 N 2.566267 5.588277 5.295676 4.211118 5.163576 10 N 9.354953 11.598048 12.197898 11.763789 12.728011 11 C 6.849221 6.489640 4.480086 4.013796 3.155277 12 C 6.915846 6.786998 3.016887 4.248667 3.757888 13 C 4.688204 6.141513 2.787937 2.416706 2.489206 14 C 3.360252 4.915385 2.988473 1.375851 1.905801 15 C 3.718575 3.691798 2.418230 2.488991 2.934355 16 C 3.604783 2.338439 3.608219 2.806029 3.149398 17 C 4.707878 1.342792 3.996189 4.132294 4.369067 18 C 5.620860 2.404252 3.561935 5.048830 5.322245 19 C 5.823661 3.587665 2.340769 4.871094 5.121908 20 C 5.120894 4.061213 1.350482 3.804452 4.060449 21 C 2.868653 4.867780 3.241464 2.399625 3.204975 22 C 1.742446 5.007851 4.655978 2.913077 3.869324 23 C 1.714434 5.994445 7.045714 4.523151 5.440981 24 C 2.542733 6.111912 6.619988 4.952347 5.915955 25 C 3.989325 7.100927 7.655721 6.409035 7.374319 26 C 4.705666 8.064336 9.002711 7.374484 8.331317 27 C 6.080911 9.115258 10.036158 8.708929 9.670812 28 C 6.766730 9.315142 9.904789 9.180267 10.145351 29 C 6.299619 8.505691 8.704476 8.434030 9.385374 30 C 4.983011 7.370190 7.497500 7.048898 7.999378 31 C 8.197666 10.559927 11.156652 10.608427 11.573045 32 H 7.361579 6.749564 5.444180 4.592656 3.649548 33 H 7.420141 7.277112 2.763071 4.940178 4.602368 34 H 3.020337 2.591756 4.487400 2.427918 2.779490 35 H 6.252615 2.667394 4.491046 6.024617 6.344371 36 H 3.734308 5.612575 3.021931 3.326654 4.056543 37 H 2.446132 6.592919 8.083360 5.293961 6.157516 38 H 4.432941 8.168786 9.356868 7.229675 8.159551 39 H 6.777875 9.927547 11.056992 9.500631 10.452825 40 H 7.123313 8.913678 8.831056 9.050152 9.980682 41 H 4.919711 6.874140 6.560299 6.602130 7.520920 42 H 5.273513 6.506831 2.257985 3.352411 3.524456 43 H 4.701540 6.969029 3.831069 2.598250 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179801 6.620286 6.150425 0.000000 10 N 15.675331 14.237298 13.681892 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810231 15.408461 12 C 1.322811 2.200085 1.340435 7.192826 14.600907 13 C 3.609778 2.432694 1.452947 4.913497 12.373300 14 C 4.480035 2.870678 2.438155 3.779272 11.382428 15 C 4.920216 3.733270 3.284910 3.583787 10.937194 16 C 5.540597 4.214361 4.201191 3.987115 11.053341 17 C 6.129975 5.168343 5.137751 4.764582 11.237371 18 C 6.401311 5.841179 5.510317 5.019191 11.068031 19 C 5.660086 5.353045 4.748577 4.984197 11.299130 20 C 4.759459 4.262491 3.534949 4.476959 11.385034 21 C 5.776301 4.330837 3.759664 2.408743 9.954526 22 C 7.082732 5.393565 5.046729 1.301571 8.877423 23 C 9.192683 7.256215 7.183625 2.307075 7.767974 24 C 9.298506 7.566931 7.257403 1.377009 6.865712 25 C 10.624849 8.980260 8.586809 2.459437 5.389943 26 C 11.804064 10.040029 9.744986 3.737119 4.831753 27 C 13.037236 11.342107 10.982274 4.876708 3.509237 28 C 13.209754 11.690749 11.193878 5.074623 2.595205 29 C 12.175867 10.803571 10.209439 4.229431 3.510142 30 C 10.849866 9.430169 8.869372 2.845905 4.832852 31 C 14.567801 13.096795 12.564543 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560902 16.157622 33 H 2.150605 3.228112 2.128866 7.340357 14.523653 34 H 5.852021 4.199245 4.459649 4.091606 11.162841 35 H 7.436414 6.922626 6.593585 5.452706 10.782589 36 H 6.025201 4.877267 4.034290 2.572545 9.729373 37 H 10.053639 8.034612 8.076669 3.349953 7.730836 38 H 11.848688 9.954041 9.787919 4.091145 5.633081 39 H 13.947641 12.179432 11.880912 5.839062 3.491421 40 H 12.490700 11.277777 10.588492 4.862311 3.493120 41 H 10.072700 8.805417 8.150390 2.479530 5.649043 42 H 3.933690 3.307774 2.068831 4.963539 12.162931 43 H 4.155321 2.793133 2.085135 5.137882 12.490864 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614087 1.517783 0.000000 15 C 4.654852 4.120634 2.693072 1.573477 0.000000 16 C 5.038192 5.037479 3.893090 2.590239 1.478393 17 C 5.759797 5.733871 4.989421 3.827472 2.450420 18 C 6.331691 5.873840 5.309214 4.374399 2.812933 19 C 5.818020 4.965189 4.518235 3.898669 2.437180 20 C 4.878546 3.906486 3.186189 2.687680 1.468870 21 C 5.475391 4.790915 2.598834 1.468531 1.585098 22 C 6.609713 6.175658 3.886446 2.620482 2.680352 23 C 8.506557 8.407137 6.088696 4.793843 4.887823 24 C 8.795548 8.379674 6.047578 4.835642 4.717458 25 C 10.194088 9.650836 7.331265 6.190361 5.944781 26 C 11.282936 10.868216 8.495766 7.333907 7.184839 27 C 12.573556 12.061117 9.705407 8.585062 8.351782 28 C 12.879498 12.170503 9.899565 8.852738 8.472485 29 C 11.946572 11.104268 8.927262 7.939526 7.458285 30 C 10.582912 9.801027 7.599470 6.570234 6.128405 31 C 14.275237 13.507081 11.260935 10.247769 9.827319 32 H 1.080222 3.136797 4.463228 4.872365 5.422557 33 H 3.150749 1.079561 2.876238 4.063188 4.429533 34 H 5.114293 5.456723 4.160451 2.759038 2.218838 35 H 7.388908 6.923203 6.350475 5.378565 3.808659 36 H 5.948080 4.887857 2.756670 2.177050 2.211846 37 H 9.280635 9.331254 7.031292 5.734903 5.865355 38 H 11.217272 10.980713 8.581512 7.387986 7.381969 39 H 13.426793 12.996860 10.610765 9.476783 9.301066 40 H 12.369691 11.384690 9.321307 8.419792 7.838585 41 H 9.905310 8.995759 6.904403 5.948985 5.399732 42 H 4.146002 2.666483 1.086265 2.176917 2.909633 43 H 3.904390 3.175228 1.092908 2.120222 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384524 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639434 3.736324 4.063106 3.647040 2.644790 22 C 3.099932 4.140119 4.651116 4.587260 3.859704 23 C 4.749012 5.598098 6.322287 6.625515 6.125571 24 C 4.816351 5.540989 5.958143 6.140091 5.726278 25 C 6.051692 6.590550 6.814253 7.020234 6.768568 26 C 7.167270 7.706662 8.040076 8.342164 8.096246 27 C 8.355360 8.782915 8.981268 9.285614 9.141820 28 C 8.586475 8.895749 8.866616 9.092116 9.055729 29 C 7.689951 7.958320 7.780394 7.903521 7.898098 30 C 6.382072 6.755490 6.678047 6.777937 6.667346 31 C 9.942740 10.175620 10.060947 10.290347 10.328307 32 H 5.565083 6.211115 6.910007 6.552801 5.720066 33 H 5.519543 6.128519 6.022501 4.935730 3.927316 34 H 1.082042 2.111934 3.397449 3.859317 3.429716 35 H 3.308401 2.183999 1.088598 2.160289 3.326852 36 H 3.478512 4.389705 4.380084 3.703758 2.710572 37 H 5.578368 6.372511 7.184019 7.592895 7.136258 38 H 7.267368 7.897194 8.411173 8.766369 8.440127 39 H 9.239975 9.677528 9.946967 10.301780 10.149789 40 H 8.149555 8.314500 7.949916 7.997620 8.087917 41 H 5.790899 6.124829 5.892736 5.867831 5.777451 42 H 4.306615 5.248782 5.273359 4.272655 2.967531 43 H 4.679048 5.877252 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721360 3.029044 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794738 29 C 6.491332 5.521347 4.950598 3.765263 2.421938 30 C 5.131743 4.136489 3.768438 2.486132 1.399973 31 C 8.829005 7.727454 6.621139 5.705849 4.230074 32 H 6.300762 7.323046 9.049691 9.458546 10.885552 33 H 5.007841 6.460124 8.795758 8.607191 9.783359 34 H 2.958771 3.073035 4.309341 4.679936 6.007714 35 H 4.901596 5.297813 6.721002 6.270073 6.935918 36 H 1.085128 2.129155 4.479519 3.911476 4.949055 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288579 4.840792 2.737953 2.738087 2.162528 39 H 8.220292 6.865581 5.071767 4.653484 3.404588 40 H 6.952173 6.157070 5.889969 4.632744 3.404698 41 H 4.482504 3.743044 4.034691 2.678468 2.147337 42 H 2.758339 4.153778 6.486899 6.217212 7.368742 43 H 3.079318 4.114847 6.092300 6.150175 7.437976 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454437 3.720807 32 H 11.916818 13.233459 13.607451 12.724214 11.350966 33 H 11.054334 12.178781 12.173428 11.038281 9.790384 34 H 6.978913 8.239972 8.644986 7.892829 6.566292 35 H 8.115227 8.935476 8.728607 7.652126 6.682405 36 H 6.252248 7.321421 7.322266 6.251595 4.964204 37 H 2.923182 4.253366 5.283254 5.303831 4.304290 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610636 9.731568 9.776917 8.708647 7.441600 43 H 8.506146 9.732152 10.013815 9.130637 7.814653 31 32 33 34 35 31 C 0.000000 32 H 15.015956 0.000000 33 H 13.462113 4.166288 0.000000 34 H 10.032664 5.508591 6.080850 0.000000 35 H 9.832997 7.932014 7.018407 4.190830 0.000000 36 H 8.640086 6.871128 4.871156 3.968232 5.152900 37 H 6.623098 9.745347 9.773919 5.012577 7.523084 38 H 4.583196 11.782324 11.260482 6.919313 8.556546 39 H 2.675308 14.049695 13.151006 9.044155 9.888494 40 H 2.676166 13.188675 11.224759 8.475819 7.744461 41 H 4.596527 10.717834 8.918628 6.129856 5.928033 42 H 11.084906 5.195144 2.573225 4.783075 6.261050 43 H 11.377270 4.811194 3.529841 4.756752 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590245 2.280096 0.000000 39 H 8.311047 4.707119 2.454274 0.000000 40 H 6.582350 6.321496 4.956177 4.302434 0.000000 41 H 4.185630 4.775817 4.295743 4.955199 2.475998 42 H 2.492353 7.493155 8.823842 10.686759 8.987076 43 H 3.221966 6.970015 8.510243 10.583700 9.587250 41 42 43 41 H 0.000000 42 H 6.647851 0.000000 43 H 7.215483 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252933 0.0642913 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3140648804 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2799339159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000008 -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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1332 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2112. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2252 2161. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001618 -0.000000284 0.000000115 2 9 -0.000000165 -0.000002504 -0.000000164 3 9 -0.000001394 0.000001136 0.000000028 4 8 0.000001477 0.000000630 0.000000142 5 1 0.000001728 0.000000635 0.000000138 6 7 0.000000372 0.000001917 0.000000123 7 7 0.000001385 0.000001365 0.000000208 8 7 0.000000580 0.000001800 0.000000132 9 7 0.000000015 -0.000000010 0.000000022 10 7 -0.000001773 -0.000001472 -0.000000201 11 6 0.000001195 0.000001463 0.000000215 12 6 -0.000000045 0.000002128 0.000000183 13 6 0.000000431 0.000001879 0.000000127 14 6 0.000000606 0.000000853 0.000000074 15 6 -0.000000197 0.000000146 -0.000000025 16 6 0.000000162 -0.000000921 -0.000000027 17 6 -0.000000480 -0.000001537 -0.000000161 18 6 -0.000001551 -0.000001480 -0.000000236 19 6 -0.000001712 -0.000000449 -0.000000113 20 6 -0.000001201 0.000000228 -0.000000150 21 6 -0.000000036 0.000000680 0.000000067 22 6 0.000000606 0.000000107 0.000000072 23 6 0.000001469 -0.000000720 0.000000068 24 6 0.000000463 -0.000000489 -0.000000006 25 6 0.000000052 -0.000000673 -0.000000050 26 6 0.000000605 -0.000001041 -0.000000005 27 6 0.000000127 -0.000001114 -0.000000043 28 6 -0.000000912 -0.000001085 -0.000000091 29 6 -0.000001462 -0.000000837 -0.000000054 30 6 -0.000000998 -0.000000574 -0.000000111 31 6 -0.000001267 -0.000001430 -0.000000356 32 1 0.000001701 0.000001131 0.000000189 33 1 -0.000000682 0.000002551 0.000000123 34 1 0.000000888 -0.000001071 -0.000000001 35 1 -0.000001979 -0.000001989 -0.000000278 36 1 -0.000000524 0.000001143 0.000000046 37 1 0.000001942 -0.000001081 0.000000056 38 1 0.000001335 -0.000001135 0.000000001 39 1 0.000000532 -0.000001498 -0.000000088 40 1 -0.000002209 -0.000000685 -0.000000216 41 1 -0.000001375 -0.000000296 -0.000000134 42 1 -0.000000306 0.000002211 0.000000130 43 1 0.000000981 0.000002371 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002551 RMS 0.000001004 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 0.000000032 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= -3.64D-12 DEPred=-1.80D-11 R= 2.02D-01 Trust test= 2.02D-01 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.88158227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 -0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27741 -0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00623 0.00000 0.00000 -0.00000 -0.00000 2.00623 A23 2.00737 -0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 -0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A30 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A31 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A34 2.10833 -0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 0.00000 0.00000 -0.00000 -0.00000 2.07570 A36 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A37 2.03795 0.00000 0.00000 0.00000 0.00000 2.03796 A38 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 -0.00000 0.00000 -0.00000 -0.00000 2.16806 A40 2.12496 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A41 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 -0.00000 0.00000 -0.00000 -0.00000 2.11427 A43 2.10334 0.00000 0.00000 0.00000 0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 -0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 0.00000 0.00000 -0.00000 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D41 2.44632 -0.00000 0.00000 -0.00000 -0.00000 2.44632 D42 -0.10411 -0.00000 0.00000 -0.00000 -0.00000 -0.10411 D43 0.07995 -0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 0.00000 0.00000 0.00000 0.00000 2.67474 D45 -2.39599 -0.00000 0.00000 -0.00000 -0.00000 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 0.00000 0.00000 0.00001 0.00001 -2.88748 D48 0.27080 0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26608 0.00000 0.00000 0.00001 0.00001 -0.26608 D50 2.89220 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 -0.00000 0.00000 0.00001 0.00001 2.29320 D52 -0.83171 -0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04288 -0.00000 0.00000 -0.00001 -0.00001 0.04287 D54 3.07869 0.00000 0.00000 -0.00001 -0.00001 3.07869 D55 -2.52964 -0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 0.00000 0.00000 -0.00000 -0.00000 0.50617 D57 1.20082 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04655 0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22919 0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69896 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00001 0.00001 2.78065 D74 -0.25188 -0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06326 -0.00000 0.00000 0.00001 0.00001 -0.06326 D76 3.06193 0.00000 0.00000 0.00001 0.00001 3.06194 D77 1.27094 0.00000 0.00000 0.00001 0.00001 1.27094 D78 -1.88706 0.00000 0.00000 0.00001 0.00001 -1.88705 D79 -2.67955 -0.00000 0.00000 0.00001 0.00001 -2.67955 D80 0.44564 0.00000 0.00000 0.00001 0.00001 0.44565 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12179 0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95348 -0.00000 0.00000 0.00001 0.00001 -2.95347 D86 0.18852 0.00000 0.00000 0.00001 0.00001 0.18853 D87 0.19845 0.00000 0.00000 0.00001 0.00001 0.19846 D88 -2.94274 0.00000 0.00000 0.00001 0.00001 -2.94273 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.462583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708067 5.250757 7.303190 2 9 0 -1.091590 8.017463 3.885156 3 9 0 3.926325 9.708386 4.030397 4 8 0 3.114438 5.636641 4.849339 5 1 0 3.289058 5.419100 3.912007 6 7 0 5.231343 7.470080 0.931297 7 7 0 4.367658 6.040614 2.442234 8 7 0 4.965567 7.083322 3.066997 9 7 0 2.060514 7.508356 8.471417 10 7 0 -0.517396 9.401921 15.385905 11 6 0 4.551015 6.321893 1.164612 12 6 0 5.469487 7.922554 2.151290 13 6 0 4.957402 7.164364 4.517659 14 6 0 3.556733 6.923835 5.050517 15 6 0 2.444213 8.031712 4.946880 16 6 0 1.085423 7.559541 4.605724 17 6 0 0.142488 8.435598 4.209660 18 6 0 0.383071 9.855014 4.363910 19 6 0 1.672034 10.260681 4.334273 20 6 0 2.684679 9.396686 4.460468 21 6 0 3.107283 7.546333 6.302344 22 6 0 2.326250 6.878732 7.363697 23 6 0 1.051685 5.472460 8.871404 24 6 0 1.337733 6.723957 9.342314 25 6 0 0.940410 7.282703 10.649324 26 6 0 0.404776 6.470875 11.657044 27 6 0 0.025983 7.010878 12.875447 28 6 0 0.185244 8.382415 13.105118 29 6 0 0.725850 9.203152 12.109334 30 6 0 1.099046 8.652051 10.893549 31 6 0 -0.203320 8.946359 14.366535 32 1 0 4.181093 5.675181 0.382435 33 1 0 5.988375 8.832236 2.413367 34 1 0 0.853050 6.506326 4.692647 35 1 0 -0.451576 10.488767 4.658472 36 1 0 3.749320 8.320834 6.709085 37 1 0 0.490839 4.681452 9.347160 38 1 0 0.289849 5.404124 11.500345 39 1 0 -0.386495 6.375176 13.650480 40 1 0 0.849805 10.264927 12.289477 41 1 0 1.518155 9.281371 10.117729 42 1 0 5.348595 8.135713 4.806488 43 1 0 5.602517 6.381459 4.924273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213031 0.000000 3 F 5.958381 5.297149 0.000000 4 O 2.854500 4.928349 4.231895 0.000000 5 H 3.745396 5.093357 4.337984 0.977961 0.000000 6 N 7.611826 7.000313 4.039493 4.815998 4.106534 7 N 5.596981 5.982753 4.021142 2.743703 1.926108 8 N 5.649330 6.183134 2.983139 2.948950 2.508856 9 N 2.566267 5.588268 5.295663 4.211119 5.163577 10 N 9.354952 11.598002 12.197875 11.763791 12.728012 11 C 6.849221 6.489630 4.480099 4.013793 3.155273 12 C 6.915842 6.786976 3.016884 4.248662 3.757883 13 C 4.688204 6.141510 2.787937 2.416706 2.489204 14 C 3.360252 4.915383 2.988473 1.375851 1.905802 15 C 3.718578 3.691797 2.418230 2.488992 2.934360 16 C 3.604788 2.338439 3.608221 2.806028 3.149402 17 C 4.707885 1.342792 3.996191 4.132292 4.369069 18 C 5.620869 2.404251 3.561935 5.048829 5.322246 19 C 5.823668 3.587666 2.340769 4.871095 5.121912 20 C 5.120896 4.061213 1.350483 3.804452 4.060453 21 C 2.868653 4.867781 3.241458 2.399625 3.204976 22 C 1.742446 5.007852 4.655971 2.913078 3.869326 23 C 1.714434 5.994442 7.045706 4.523153 5.440983 24 C 2.542733 6.111901 6.619977 4.952349 5.915957 25 C 3.989325 7.100906 7.655706 6.409036 7.374320 26 C 4.705666 8.064321 9.002696 7.374487 8.331321 27 C 6.080911 9.115235 10.036141 8.708932 9.670815 28 C 6.766730 9.315105 9.904769 9.180269 10.145352 29 C 6.299618 8.505647 8.704454 8.434030 9.385373 30 C 4.983010 7.370153 7.497480 7.048899 7.999378 31 C 8.197665 10.559885 11.156631 10.608429 11.573046 32 H 7.361579 6.749558 5.444197 4.592654 3.649546 33 H 7.420135 7.277082 2.763054 4.940172 4.602362 34 H 3.020339 2.591756 4.487403 2.427917 2.779495 35 H 6.252627 2.667392 4.491046 6.024617 6.344374 36 H 3.734308 5.612577 3.021920 3.326654 4.056544 37 H 2.446132 6.592915 8.083353 5.293963 6.157519 38 H 4.432942 8.168783 9.356857 7.229678 8.159556 39 H 6.777875 9.927528 11.056976 9.500634 10.452828 40 H 7.123312 8.913626 8.831032 9.050152 9.980681 41 H 4.919710 6.874096 6.560278 6.602129 7.520918 42 H 5.273514 6.506829 2.257979 3.352411 3.524454 43 H 4.701540 6.969027 3.831067 2.598251 2.702390 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179794 6.620289 6.150426 0.000000 10 N 15.675322 14.237301 13.681896 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408456 12 C 1.322811 2.200085 1.340435 7.192821 14.600902 13 C 3.609778 2.432694 1.452947 4.913501 12.373312 14 C 4.480030 2.870682 2.438154 3.779272 11.382429 15 C 4.920207 3.733277 3.284909 3.583781 10.937177 16 C 5.540583 4.214367 4.201187 3.987105 11.053312 17 C 6.129954 5.168346 5.137744 4.764575 11.237334 18 C 6.401288 5.841182 5.510311 5.019186 11.067995 19 C 5.660069 5.353051 4.748574 4.984193 11.299100 20 C 4.759449 4.262500 3.534949 4.476951 11.385012 21 C 5.776296 4.330841 3.759663 2.408744 9.954526 22 C 7.082727 5.393568 5.046729 1.301571 8.877423 23 C 9.192678 7.256218 7.183626 2.307075 7.767973 24 C 9.298500 7.566934 7.257404 1.377009 6.865712 25 C 10.624842 8.980264 8.586811 2.459437 5.389943 26 C 11.804059 10.040033 9.744989 3.737118 4.831753 27 C 13.037230 11.342111 10.982277 4.876708 3.509237 28 C 13.209746 11.690752 11.193882 5.074623 2.595205 29 C 12.175857 10.803574 10.209442 4.229432 3.510142 30 C 10.849857 9.430172 8.869374 2.845906 4.832852 31 C 14.567792 13.096798 12.564547 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157615 33 H 2.150605 3.228113 2.128866 7.340349 14.523647 34 H 5.852010 4.199252 4.459648 4.091594 11.162812 35 H 7.436389 6.922629 6.593579 5.452705 10.782550 36 H 6.025198 4.877269 4.034290 2.572548 9.729380 37 H 10.053635 8.034615 8.076671 3.349953 7.730835 38 H 11.848684 9.954045 9.787921 4.091143 5.633081 39 H 13.947636 12.179437 11.880915 5.839062 3.491421 40 H 12.490689 11.277779 10.588496 4.862313 3.493120 41 H 10.072690 8.805418 8.150392 2.479532 5.649043 42 H 3.933691 3.307774 2.068831 4.963544 12.162944 43 H 4.155324 2.793128 2.085135 5.137891 12.490888 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056006 3.614082 1.517783 0.000000 15 C 4.654852 4.120622 2.693073 1.573478 0.000000 16 C 5.038188 5.037464 3.893089 2.590238 1.478392 17 C 5.759789 5.733849 4.989418 3.827471 2.450419 18 C 6.331682 5.873817 5.309212 4.374399 2.812933 19 C 5.818017 4.965169 4.518236 3.898671 2.437181 20 C 4.878547 3.906473 3.186189 2.687681 1.468869 21 C 5.475391 4.790909 2.598835 1.468530 1.585099 22 C 6.609712 6.175653 3.886448 2.620482 2.680351 23 C 8.506555 8.407133 6.088699 4.793844 4.887821 24 C 8.795546 8.379669 6.047583 4.835642 4.717452 25 C 10.194086 9.650831 7.331272 6.190362 5.944771 26 C 11.282934 10.868212 8.495772 7.333908 7.184832 27 C 12.573554 12.061113 9.705414 8.585063 8.351773 28 C 12.879494 12.170499 9.899575 8.852739 8.472471 29 C 11.946567 11.104263 8.927273 7.939526 7.458269 30 C 10.582907 9.801021 7.599480 6.570235 6.128390 31 C 14.275233 13.507077 11.260946 10.247770 9.827304 32 H 1.080222 3.136796 4.463228 4.872366 5.422560 33 H 3.150749 1.079561 2.876238 4.063180 4.429516 34 H 5.114292 5.456711 4.160450 2.759038 2.218837 35 H 7.388898 6.923179 6.350475 5.378567 3.808660 36 H 5.948080 4.887852 2.756670 2.177050 2.211845 37 H 9.280633 9.331250 7.031295 5.734904 5.865353 38 H 11.217273 10.980710 8.581515 7.387986 7.381965 39 H 13.426792 12.996857 10.610772 9.476785 9.301058 40 H 12.369684 11.384684 9.321320 8.419793 7.838566 41 H 9.905304 8.995753 6.904413 5.948985 5.399714 42 H 4.146002 2.666483 1.086265 2.176917 2.909633 43 H 3.904389 3.175233 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639434 3.736326 4.063110 3.647044 2.644790 22 C 3.099930 4.140120 4.651120 4.587263 3.859703 23 C 4.749008 5.598097 6.322288 6.625516 6.125568 24 C 4.816341 5.540980 5.958137 6.140085 5.726270 25 C 6.051676 6.590533 6.814238 7.020221 6.768556 26 C 7.167258 7.706650 8.040066 8.342155 8.096236 27 C 8.355344 8.782896 8.981251 9.285600 9.141806 28 C 8.586451 8.895719 8.866588 9.092093 9.055711 29 C 7.689923 7.958284 7.780360 7.903493 7.898077 30 C 6.382046 6.755459 6.678017 6.777913 6.667327 31 C 9.942714 10.175587 10.060915 10.290320 10.328286 32 H 5.565083 6.211110 6.910002 6.552802 5.720071 33 H 5.519521 6.128489 6.022468 4.935700 3.927293 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389707 4.380089 3.703762 2.710571 37 H 5.578363 6.372508 7.184019 7.592895 7.136254 38 H 7.267363 7.897192 8.411172 8.766366 8.440121 39 H 9.239961 9.677512 9.946954 10.301767 10.149777 40 H 8.149521 8.314456 7.949873 7.997584 8.087892 41 H 5.790868 6.124791 5.892700 5.867801 5.777429 42 H 4.306613 5.248779 5.273358 4.272655 2.967530 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721360 3.029045 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209883 4.270528 2.794738 29 C 6.491332 5.521347 4.950597 3.765263 2.421938 30 C 5.131743 4.136489 3.768436 2.486132 1.399973 31 C 8.829005 7.727454 6.621138 5.705849 4.230074 32 H 6.300762 7.323046 9.049690 9.458544 10.885549 33 H 5.007832 6.460116 8.795751 8.607184 9.783353 34 H 2.958768 3.073030 4.309333 4.679924 6.007695 35 H 4.901603 5.297821 6.721006 6.270071 6.935905 36 H 1.085128 2.129155 4.479519 3.911479 4.949058 37 H 4.931959 3.482944 1.080086 2.211126 2.943510 38 H 6.288578 4.840791 2.737954 2.738087 2.162528 39 H 8.220292 6.865581 5.071767 4.653484 3.404588 40 H 6.952174 6.157071 5.889968 4.632744 3.404698 41 H 4.482504 3.743044 4.034689 2.678467 2.147337 42 H 2.758340 4.153780 6.486902 6.217217 7.368749 43 H 3.079319 4.114851 6.092307 6.150185 7.437990 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916816 13.233457 13.607446 12.724207 11.350960 33 H 11.054328 12.178775 12.173421 11.038274 9.790377 34 H 6.978899 8.239954 8.644961 7.892800 6.566265 35 H 8.115220 8.935460 8.728578 7.652089 6.682375 36 H 6.252249 7.321424 7.322272 6.251603 4.964211 37 H 2.923184 4.253366 5.283253 5.303829 4.304288 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610642 9.731575 9.776928 8.708660 7.441612 43 H 8.506158 9.732167 10.013835 9.130659 7.814672 31 32 33 34 35 31 C 0.000000 32 H 15.015949 0.000000 33 H 13.462107 4.166288 0.000000 34 H 10.032636 5.508593 6.080834 0.000000 35 H 9.832961 7.932007 7.018373 4.190830 0.000000 36 H 8.640092 6.871129 4.871148 3.968230 5.152909 37 H 6.623097 9.745346 9.773914 5.012570 7.523087 38 H 4.583196 11.782325 11.260476 6.919307 8.556549 39 H 2.675308 14.049693 13.151001 9.044139 9.888482 40 H 2.676166 13.188666 11.224752 8.475785 7.744413 41 H 4.596527 10.717826 8.918620 6.129825 5.927995 42 H 11.084918 5.195144 2.573225 4.783074 6.261051 43 H 11.377292 4.811191 3.529850 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590244 2.280100 0.000000 39 H 8.311048 4.707120 2.454275 0.000000 40 H 6.582360 6.321493 4.956177 4.302434 0.000000 41 H 4.185640 4.775814 4.295743 4.955199 2.475998 42 H 2.492354 7.493158 8.823844 10.686765 8.987091 43 H 3.221967 6.970022 8.510250 10.583714 9.587275 41 42 43 41 H 0.000000 42 H 6.647864 0.000000 43 H 7.215504 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252941 0.0642914 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3147499592 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2806189781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000005 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1773 1280. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001726 -0.000000314 0.000000084 2 9 -0.000000233 -0.000002513 -0.000000221 3 9 -0.000001278 0.000001146 -0.000000117 4 8 0.000001533 0.000000540 0.000000180 5 1 0.000001693 0.000000685 0.000000172 6 7 0.000000420 0.000001846 0.000000315 7 7 0.000001105 0.000001262 0.000000115 8 7 0.000000557 0.000001934 0.000000217 9 7 0.000000008 0.000000008 -0.000000037 10 7 -0.000001705 -0.000001515 -0.000000173 11 6 0.000001304 0.000001466 0.000000089 12 6 0.000000109 0.000002215 -0.000000065 13 6 0.000000378 0.000001883 0.000000352 14 6 0.000000567 0.000001091 0.000000137 15 6 -0.000000301 -0.000000138 0.000000085 16 6 0.000000170 -0.000000865 -0.000000079 17 6 -0.000000326 -0.000001641 -0.000000138 18 6 -0.000001487 -0.000001278 -0.000000187 19 6 -0.000002040 -0.000000508 -0.000000255 20 6 -0.000001148 0.000000246 0.000000128 21 6 0.000000065 0.000000612 -0.000000018 22 6 0.000000416 0.000000219 -0.000000016 23 6 0.000001329 -0.000000717 0.000000043 24 6 0.000000552 -0.000000459 0.000000012 25 6 -0.000000000 -0.000000739 -0.000000037 26 6 0.000000506 -0.000001053 -0.000000021 27 6 0.000000101 -0.000001299 -0.000000115 28 6 -0.000000880 -0.000001057 -0.000000079 29 6 -0.000001398 -0.000000764 -0.000000161 30 6 -0.000000929 -0.000000496 -0.000000080 31 6 -0.000001345 -0.000001347 -0.000000282 32 1 0.000001719 0.000001125 0.000000242 33 1 -0.000000666 0.000002467 0.000000142 34 1 0.000000901 -0.000000983 -0.000000030 35 1 -0.000001944 -0.000002032 -0.000000258 36 1 -0.000000527 0.000001119 0.000000026 37 1 0.000002003 -0.000001090 0.000000072 38 1 0.000001326 -0.000001091 0.000000014 39 1 0.000000528 -0.000001507 -0.000000072 40 1 -0.000002152 -0.000000696 -0.000000196 41 1 -0.000001361 -0.000000315 -0.000000098 42 1 -0.000000265 0.000002164 0.000000118 43 1 0.000000973 0.000002389 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002513 RMS 0.000001002 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 0.000000069 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= -7.73D-12 DEPred=-5.46D-12 R= 1.42D+00 Trust test= 1.42D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.00964678D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00001 -0.00001 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73614 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55418 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 0.00000 0.00000 0.00000 0.00000 2.78909 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 -0.00000 1.86591 A3 1.79411 0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 -0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87611 -0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 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A44 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 -0.00000 0.00000 0.00001 0.00001 2.13131 A47 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 -0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 -0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 -0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 -0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09597 A76 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 -0.00000 0.00000 0.00000 0.00000 3.13315 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D4 3.12272 0.00000 0.00000 0.00001 0.00001 3.12272 D5 -0.84998 -0.00000 0.00000 -0.00003 -0.00003 -0.85001 D6 1.68291 0.00000 0.00000 -0.00002 -0.00002 1.68289 D7 2.90550 0.00000 0.00000 -0.00002 -0.00002 2.90548 D8 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13431 -0.00000 0.00000 0.00000 0.00000 3.13431 D10 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00710 D11 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D13 3.11875 0.00000 0.00000 0.00001 0.00001 3.11876 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 -0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 -0.00001 -0.00001 -3.12070 D19 0.01826 -0.00000 0.00000 -0.00001 -0.00001 0.01825 D20 -0.84111 0.00000 0.00000 0.00003 0.00003 -0.84108 D21 -2.99361 -0.00000 0.00000 0.00003 0.00003 -2.99358 D22 1.21645 0.00000 0.00000 0.00003 0.00003 1.21648 D23 2.27304 0.00000 0.00000 0.00004 0.00004 2.27309 D24 0.12055 0.00000 0.00000 0.00004 0.00004 0.12059 D25 -1.95258 0.00000 0.00000 0.00004 0.00004 -1.95254 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13095 0.00000 0.00000 0.00000 0.00000 -3.13095 D28 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D29 -3.13512 -0.00000 0.00000 -0.00001 -0.00001 -3.13512 D30 1.17440 -0.00000 0.00000 0.00001 0.00001 1.17441 D31 -1.31616 -0.00000 0.00000 0.00000 0.00000 -1.31615 D32 -2.62173 -0.00000 0.00000 0.00000 0.00000 -2.62172 D33 -2.99869 0.00000 0.00000 0.00001 0.00001 -2.99868 D34 0.79393 0.00000 0.00000 0.00000 0.00000 0.79394 D35 -0.51163 -0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 0.00000 0.00000 0.00001 0.00001 -0.90096 D37 2.89165 0.00000 0.00000 0.00000 0.00000 2.89166 D38 1.58608 -0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03361 -0.00000 0.00000 -0.00000 -0.00000 -0.03362 D40 -2.58405 0.00000 0.00000 -0.00000 -0.00000 -2.58405 D41 2.44632 0.00000 0.00000 -0.00000 -0.00000 2.44632 D42 -0.10411 0.00000 0.00000 -0.00000 -0.00000 -0.10411 D43 0.07994 0.00000 0.00000 0.00001 0.00001 0.07995 D44 2.67474 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 0.00000 0.00000 0.00001 0.00001 -2.39598 D46 0.19881 0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 -0.00001 -0.00001 -2.88749 D48 0.27081 -0.00000 0.00000 -0.00001 -0.00001 0.27080 D49 -0.26608 -0.00000 0.00000 -0.00001 -0.00001 -0.26609 D50 2.89221 -0.00000 0.00000 -0.00001 -0.00001 2.89220 D51 2.29320 0.00000 0.00000 -0.00001 -0.00001 2.29319 D52 -0.83170 0.00000 0.00000 -0.00001 -0.00001 -0.83171 D53 0.04287 0.00000 0.00000 0.00002 0.00002 0.04289 D54 3.07869 -0.00000 0.00000 0.00001 0.00001 3.07870 D55 -2.52965 0.00000 0.00000 0.00002 0.00002 -2.52963 D56 0.50617 -0.00000 0.00000 0.00001 0.00001 0.50618 D57 1.20081 -0.00000 0.00000 0.00002 0.00002 1.20083 D58 -2.04656 -0.00000 0.00000 0.00001 0.00001 -2.04654 D59 -0.22920 -0.00000 0.00000 0.00001 0.00001 -0.22919 D60 -2.56898 -0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28201 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 -0.00000 0.00000 0.00000 0.00000 3.13068 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20536 D65 -0.02779 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 0.00000 0.00000 0.00001 0.00001 -2.84251 D68 0.47431 0.00000 0.00000 0.00001 0.00001 0.47432 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00001 0.00001 -2.47648 D71 -0.25570 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00001 -0.00001 2.69895 D73 2.78065 -0.00000 0.00000 -0.00001 -0.00001 2.78064 D74 -0.25188 0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06326 -0.00000 0.00000 -0.00005 -0.00005 -0.06331 D76 3.06194 -0.00000 0.00000 -0.00006 -0.00006 3.06188 D77 1.27094 -0.00000 0.00000 -0.00005 -0.00005 1.27089 D78 -1.88705 -0.00000 0.00000 -0.00005 -0.00005 -1.88710 D79 -2.67955 -0.00000 0.00000 -0.00005 -0.00005 -2.67959 D80 0.44565 -0.00000 0.00000 -0.00005 -0.00005 0.44560 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00001 0.00001 3.13964 D83 -3.12179 -0.00000 0.00000 -0.00001 -0.00001 -3.12180 D84 0.00988 0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95347 -0.00000 0.00000 -0.00005 -0.00005 -2.95352 D86 0.18853 -0.00000 0.00000 -0.00006 -0.00006 0.18847 D87 0.19846 -0.00000 0.00000 -0.00006 -0.00006 0.19840 D88 -2.94273 -0.00000 0.00000 -0.00006 -0.00006 -2.94279 D89 -3.13236 -0.00000 0.00000 -0.00001 -0.00001 -3.13237 D90 0.02158 -0.00000 0.00000 -0.00001 -0.00001 0.02157 D91 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12041 0.00000 0.00000 -0.00000 -0.00000 -3.12042 D93 3.13435 0.00000 0.00000 0.00001 0.00001 3.13435 D94 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 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 0.000073 0.000004 NO Predicted change in Energy=-5.495625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707995 5.250793 7.303167 2 9 0 -1.091609 8.017386 3.885061 3 9 0 3.926270 9.708390 4.030346 4 8 0 3.114447 5.636650 4.849358 5 1 0 3.289070 5.419107 3.912027 6 7 0 5.231438 7.470066 0.931332 7 7 0 4.367677 6.040639 2.442262 8 7 0 4.965587 7.083343 3.067029 9 7 0 2.060480 7.508375 8.471414 10 7 0 -0.517267 9.401885 15.385977 11 6 0 4.551080 6.321896 1.164642 12 6 0 5.469555 7.922551 2.151326 13 6 0 4.957390 7.164401 4.517690 14 6 0 3.556714 6.923857 5.050521 15 6 0 2.444176 8.031707 4.946846 16 6 0 1.085401 7.559508 4.605668 17 6 0 0.142456 8.435546 4.209583 18 6 0 0.383011 9.854968 4.363828 19 6 0 1.671967 10.260653 4.334203 20 6 0 2.684627 9.396680 4.460418 21 6 0 3.107228 7.546364 6.302332 22 6 0 2.326197 6.878761 7.363684 23 6 0 1.051629 5.472488 8.871388 24 6 0 1.337698 6.723976 9.342310 25 6 0 0.940404 7.282711 10.649334 26 6 0 0.404712 6.470889 11.657028 27 6 0 0.025953 7.010881 12.875447 28 6 0 0.185306 8.382400 13.105159 29 6 0 0.725968 9.203131 12.109400 30 6 0 1.099129 8.652042 10.893599 31 6 0 -0.203221 8.946333 14.366592 32 1 0 4.181170 5.675180 0.382462 33 1 0 5.988453 8.832226 2.413408 34 1 0 0.853045 6.506290 4.692592 35 1 0 -0.451650 10.488708 4.658380 36 1 0 3.749242 8.320885 6.709073 37 1 0 0.490783 4.681479 9.347142 38 1 0 0.289711 5.404150 11.500298 39 1 0 -0.386570 6.375183 13.650460 40 1 0 0.849994 10.264892 12.289575 41 1 0 1.518281 9.281356 10.117799 42 1 0 5.348562 8.135760 4.806515 43 1 0 5.602509 6.381511 4.924327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212990 0.000000 3 F 5.958379 5.297142 0.000000 4 O 2.854501 4.928355 4.231892 0.000000 5 H 3.745392 5.093342 4.337969 0.977960 0.000000 6 N 7.611840 7.000357 4.039486 4.816014 4.106553 7 N 5.596978 5.982725 4.021101 2.743702 1.926111 8 N 5.649337 6.183141 2.983125 2.948955 2.508867 9 N 2.566267 5.588326 5.295689 4.211116 5.163573 10 N 9.354954 11.598180 12.197923 11.763787 12.728010 11 C 6.849226 6.489631 4.480066 4.013802 3.155285 12 C 6.915858 6.787024 3.016897 4.248677 3.757901 13 C 4.688214 6.141514 2.787937 2.416706 2.489211 14 C 3.360255 4.915385 2.988471 1.375852 1.905800 15 C 3.718561 3.691798 2.418231 2.488989 2.934344 16 C 3.604760 2.338439 3.608216 2.806029 3.149383 17 C 4.707847 1.342792 3.996186 4.132295 4.369053 18 C 5.620829 2.404252 3.561934 5.048830 5.322233 19 C 5.823637 3.587663 2.340770 4.871092 5.121896 20 C 5.120880 4.061213 1.350482 3.804451 4.060440 21 C 2.868653 4.867781 3.241467 2.399624 3.204973 22 C 1.742446 5.007862 4.655983 2.913077 3.869321 23 C 1.714434 5.994450 7.045717 4.523152 5.440979 24 C 2.542733 6.111956 6.620000 4.952346 5.915953 25 C 3.989326 7.101001 7.655738 6.409033 7.374317 26 C 4.705666 8.064373 9.002726 7.374483 8.331315 27 C 6.080911 9.115319 10.036177 8.708927 9.670810 28 C 6.766732 9.315254 9.904812 9.180265 10.145350 29 C 6.299621 8.505841 8.704501 8.434028 9.385374 30 C 4.983013 7.370328 7.497523 7.048897 7.999379 31 C 8.197667 10.560051 11.156676 10.608425 11.573044 32 H 7.361580 6.749543 5.444154 4.592662 3.649555 33 H 7.420157 7.277157 2.763106 4.940190 4.602382 34 H 3.020317 2.591755 4.487396 2.427919 2.779473 35 H 6.252577 2.667396 4.491047 6.024615 6.344358 36 H 3.734314 5.612574 3.021935 3.326654 4.056543 37 H 2.446131 6.592918 8.083361 5.293961 6.157514 38 H 4.432940 8.168775 9.356881 7.229675 8.159549 39 H 6.777874 9.927584 11.057009 9.500629 10.452821 40 H 7.123316 8.913864 8.831084 9.050150 9.980683 41 H 4.919714 6.874313 6.560325 6.602129 7.520922 42 H 5.273522 6.506835 2.257991 3.352411 3.524460 43 H 4.701557 6.969029 3.831071 2.598248 2.702401 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179810 6.620279 6.150421 0.000000 10 N 15.675341 14.237289 13.681878 7.618486 0.000000 11 C 1.354849 1.321005 2.090621 7.810234 15.408467 12 C 1.322811 2.200085 1.340435 7.192833 14.600906 13 C 3.609779 2.432696 1.452947 4.913486 12.373272 14 C 4.480041 2.870671 2.438155 3.779271 11.382424 15 C 4.920226 3.733250 3.284908 3.583807 10.937229 16 C 5.540611 4.214336 4.201189 3.987153 11.053414 17 C 6.129994 5.168317 5.137750 4.764626 11.237474 18 C 6.401331 5.841154 5.510317 5.019229 11.068132 19 C 5.660101 5.353019 4.748574 4.984224 11.299201 20 C 4.759468 4.262467 3.534945 4.476979 11.385077 21 C 5.776308 4.330830 3.759664 2.408743 9.954522 22 C 7.082741 5.393560 5.046729 1.301571 8.877422 23 C 9.192694 7.256214 7.183628 2.307075 7.767976 24 C 9.298517 7.566927 7.257401 1.377009 6.865712 25 C 10.624860 8.980255 8.586804 2.459437 5.389943 26 C 11.804076 10.040027 9.744987 3.737122 4.831753 27 C 13.037247 11.342102 10.982272 4.876710 3.509237 28 C 13.209764 11.690742 11.193868 5.074622 2.595205 29 C 12.175877 10.803562 10.209424 4.229427 3.510141 30 C 10.849877 9.430161 8.869358 2.845900 4.832852 31 C 14.567811 13.096787 12.564531 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560904 16.157633 33 H 2.150605 3.228112 2.128866 7.340368 14.523652 34 H 5.852031 4.199221 4.459647 4.091646 11.162916 35 H 7.436436 6.922601 6.593585 5.452743 10.782709 36 H 6.025205 4.877260 4.034289 2.572535 9.729353 37 H 10.053651 8.034612 8.076673 3.349954 7.730842 38 H 11.848701 9.954042 9.787928 4.091152 5.633080 39 H 13.947652 12.179429 11.880912 5.839066 3.491422 40 H 12.490709 11.277766 10.588471 4.862306 3.493120 41 H 10.072711 8.805407 8.150371 2.479521 5.649042 42 H 3.933690 3.307773 2.068831 4.963525 12.162896 43 H 4.155316 2.793144 2.085136 5.137861 12.490814 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481069 2.537082 0.000000 14 C 4.056006 3.614095 1.517783 0.000000 15 C 4.654844 4.120651 2.693072 1.573474 0.000000 16 C 5.038182 5.037499 3.893090 2.590239 1.478393 17 C 5.759788 5.733896 4.989422 3.827472 2.450420 18 C 6.331682 5.873868 5.309215 4.374397 2.812933 19 C 5.818008 4.965213 4.518235 3.898666 2.437179 20 C 4.878533 3.906505 3.186189 2.687678 1.468870 21 C 5.475390 4.790925 2.598835 1.468531 1.585098 22 C 6.609715 6.175668 3.886444 2.620482 2.680355 23 C 8.506562 8.407147 6.088697 4.793845 4.887823 24 C 8.795553 8.379682 6.047570 4.835642 4.717473 25 C 10.194094 9.650842 7.331250 6.190360 5.944804 26 C 11.282941 10.868226 8.495763 7.333910 7.184853 27 C 12.573561 12.061124 9.705397 8.585063 8.351802 28 C 12.879504 12.170506 9.899542 8.852736 8.472517 29 C 11.946578 11.104267 8.927228 7.939520 7.458327 30 C 10.582919 9.801027 7.599439 6.570229 6.128445 31 C 14.275243 13.507082 11.260909 10.247766 9.827353 32 H 1.080222 3.136796 4.463229 4.872363 5.422543 33 H 3.150749 1.079561 2.876237 4.063201 4.429565 34 H 5.114284 5.456738 4.160451 2.759040 2.218838 35 H 7.388900 6.923232 6.350474 5.378561 3.808658 36 H 5.948077 4.887863 2.756671 2.177050 2.211845 37 H 9.280641 9.331264 7.031293 5.734905 5.865354 38 H 11.217278 10.980729 8.581522 7.387993 7.381972 39 H 13.426797 12.996870 10.610761 9.476786 9.301079 40 H 12.369697 11.384683 9.321263 8.419783 7.838635 41 H 9.905317 8.995755 6.904360 5.948976 5.399783 42 H 4.146001 2.666482 1.086265 2.176917 2.909635 43 H 3.904394 3.175219 1.092908 2.120221 3.563525 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447901 0.000000 19 C 2.777397 2.384523 1.351616 0.000000 20 C 2.440045 2.729346 2.348786 1.337109 0.000000 21 C 2.639437 3.736324 4.063103 3.647036 2.644789 22 C 3.099943 4.140127 4.651119 4.587261 3.859707 23 C 4.749017 5.598101 6.322284 6.625511 6.125571 24 C 4.816383 5.541025 5.958172 6.140110 5.726293 25 C 6.051739 6.590610 6.814307 7.020271 6.768594 26 C 7.167295 7.706692 8.040101 8.342183 8.096263 27 C 8.355397 8.782963 8.981312 9.285647 9.141843 28 C 8.586540 8.895838 8.866702 9.092176 9.055767 29 C 7.690038 7.958440 7.780513 7.903604 7.898147 30 C 6.382155 6.755603 6.678156 6.778013 6.667392 31 C 9.942810 10.175718 10.061043 10.290414 10.328348 32 H 5.565065 6.211094 6.909986 6.552779 5.720046 33 H 5.519578 6.128563 6.022551 4.935779 3.927356 34 H 1.082042 2.111933 3.397449 3.859315 3.429716 35 H 3.308400 2.184000 1.088598 2.160289 3.326852 36 H 3.478513 4.389703 4.380079 3.703752 2.710569 37 H 5.578369 6.372508 7.184011 7.592887 7.136255 38 H 7.267367 7.897187 8.411164 8.766366 8.440132 39 H 9.239999 9.677557 9.946993 10.301801 10.149806 40 H 8.149660 8.314649 7.950068 7.997725 8.087977 41 H 5.791005 6.124974 5.892881 5.867932 5.777511 42 H 4.306617 5.248785 5.273362 4.272658 2.967533 43 H 4.679047 5.877252 6.294618 5.553840 4.221431 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217217 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093686 4.721363 3.029042 2.508473 1.400524 27 C 7.279205 5.973953 4.410345 3.779689 2.421919 28 C 7.450841 6.309428 5.209886 4.270529 2.794739 29 C 6.491326 5.521345 4.950602 3.765264 2.421939 30 C 5.131736 4.136487 3.768442 2.486132 1.399974 31 C 8.829002 7.727454 6.621141 5.705850 4.230074 32 H 6.300758 7.323045 9.049696 9.458551 10.885559 33 H 5.007857 6.460138 8.795771 8.607202 9.783368 34 H 2.958777 3.073051 4.309353 4.679973 6.007765 35 H 4.901589 5.297812 6.720993 6.270101 6.935976 36 H 1.085128 2.129153 4.479519 3.911470 4.949044 37 H 4.931959 3.482944 1.080086 2.211126 2.943513 38 H 6.288587 4.840799 2.737947 2.738089 2.162529 39 H 8.220296 6.865584 5.071764 4.653484 3.404588 40 H 6.952164 6.157066 5.889974 4.632744 3.404698 41 H 4.482492 3.743040 4.034697 2.678468 2.147337 42 H 2.758339 4.153775 6.486898 6.217202 7.368723 43 H 3.079319 4.114843 6.092301 6.150160 7.437949 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916822 13.233465 13.607461 12.724226 11.350978 33 H 11.054348 12.178792 12.173430 11.038278 9.790383 34 H 6.978942 8.240012 8.645053 7.892917 6.566376 35 H 8.115251 8.935523 8.728706 7.652267 6.682531 36 H 6.252250 7.321418 7.322250 6.251566 4.964174 37 H 2.923178 4.253365 5.283259 5.303839 4.304298 38 H 1.084307 2.131240 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610632 9.731556 9.776888 8.708604 7.441560 43 H 8.506136 9.732132 10.013773 9.130578 7.814598 31 32 33 34 35 31 C 0.000000 32 H 15.015966 0.000000 33 H 13.462113 4.166288 0.000000 34 H 10.032736 5.508574 6.080878 0.000000 35 H 9.833109 7.931995 7.018458 4.190829 0.000000 36 H 8.640067 6.871122 4.871168 3.968237 5.152891 37 H 6.623103 9.745352 9.773932 5.012584 7.523069 38 H 4.583195 11.782326 11.260504 6.919315 8.556529 39 H 2.675308 14.049698 13.151020 9.044182 9.888519 40 H 2.676166 13.188690 11.224749 8.475922 7.744644 41 H 4.596526 10.717849 8.918622 6.129960 5.928202 42 H 11.084873 5.195143 2.573226 4.783077 6.261052 43 H 11.377222 4.811200 3.529826 4.756751 7.320698 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590260 2.280080 0.000000 39 H 8.311049 4.707114 2.454273 0.000000 40 H 6.582310 6.321507 4.956177 4.302434 0.000000 41 H 4.185583 4.775828 4.295744 4.955198 2.475997 42 H 2.492353 7.493155 8.823854 10.686755 8.987019 43 H 3.221969 6.970017 8.510255 10.583690 9.587175 41 42 43 41 H 0.000000 42 H 6.647796 0.000000 43 H 7.215412 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252915 0.0642909 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3127208018 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2785898710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000005 -0.000024 0.000013 Rot= 1.000000 0.000001 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1311. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1911 1853. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1311. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2605 2412. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001542 -0.000000336 0.000000061 2 9 -0.000000140 -0.000002499 -0.000000186 3 9 -0.000001280 0.000001173 0.000000018 4 8 0.000001556 0.000000850 0.000000091 5 1 0.000001788 0.000000592 0.000000151 6 7 0.000000454 0.000001994 0.000000078 7 7 0.000001594 0.000001402 0.000000188 8 7 0.000000618 0.000001879 0.000000170 9 7 -0.000000086 -0.000000030 0.000000008 10 7 -0.000001701 -0.000001518 -0.000000273 11 6 0.000000965 0.000001322 0.000000305 12 6 -0.000000136 0.000002054 0.000000346 13 6 0.000000351 0.000001959 -0.000000014 14 6 0.000000354 0.000000349 0.000000007 15 6 -0.000000040 0.000000509 -0.000000019 16 6 0.000000057 -0.000000931 0.000000016 17 6 -0.000000494 -0.000001585 -0.000000091 18 6 -0.000001399 -0.000001442 -0.000000168 19 6 -0.000001727 -0.000000444 -0.000000064 20 6 -0.000001440 0.000000107 -0.000000262 21 6 0.000000211 0.000000699 -0.000000011 22 6 0.000000537 0.000000084 0.000000214 23 6 0.000001635 -0.000000695 0.000000038 24 6 0.000000421 -0.000000429 -0.000000026 25 6 0.000000054 -0.000000648 -0.000000033 26 6 0.000000639 -0.000000993 -0.000000104 27 6 0.000000140 -0.000001128 -0.000000036 28 6 -0.000000854 -0.000001170 -0.000000187 29 6 -0.000001436 -0.000000803 -0.000000120 30 6 -0.000001007 -0.000000685 -0.000000150 31 6 -0.000001445 -0.000001287 -0.000000063 32 1 0.000001700 0.000001113 0.000000123 33 1 -0.000000694 0.000002603 0.000000137 34 1 0.000000885 -0.000001115 0.000000000 35 1 -0.000001995 -0.000001979 -0.000000341 36 1 -0.000000494 0.000001132 0.000000107 37 1 0.000001917 -0.000001074 0.000000063 38 1 0.000001353 -0.000001155 0.000000004 39 1 0.000000530 -0.000001495 -0.000000048 40 1 -0.000002233 -0.000000660 -0.000000197 41 1 -0.000001390 -0.000000294 -0.000000160 42 1 -0.000000334 0.000002241 0.000000139 43 1 0.000001022 0.000002335 0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002603 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000067 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= 2.68D-11 DEPred=-5.50D-11 R=-4.88D-01 Trust test=-4.88D-01 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-8.21222057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53018 0.46982 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 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0.00882 -0.00000 0.00000 -0.00000 0.00000 0.00882 D92 -3.12042 -0.00000 0.00000 -0.00000 0.00000 -3.12041 D93 3.13435 -0.00000 -0.00000 0.00000 -0.00000 3.13435 D94 -0.00617 -0.00000 -0.00000 0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 -0.00000 0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 -0.00000 0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 0.00000 0.00000 -3.14014 D99 3.12466 0.00000 -0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 -0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 -0.00000 0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 -0.00000 0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D108 -0.00179 -0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 0.00000 0.00152 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 0.000031 0.000004 NO Predicted change in Energy=-3.331535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708023 5.250777 7.303176 2 9 0 -1.091600 8.017420 3.885100 3 9 0 3.926295 9.708390 4.030371 4 8 0 3.114443 5.636646 4.849349 5 1 0 3.289067 5.419103 3.912018 6 7 0 5.231395 7.470072 0.931317 7 7 0 4.367673 6.040625 2.442251 8 7 0 4.965579 7.083334 3.067016 9 7 0 2.060494 7.508366 8.471415 10 7 0 -0.517319 9.401900 15.385947 11 6 0 4.551055 6.321892 1.164630 12 6 0 5.469522 7.922554 2.151310 13 6 0 4.957395 7.164386 4.517677 14 6 0 3.556722 6.923847 5.050519 15 6 0 2.444192 8.031709 4.946861 16 6 0 1.085410 7.559523 4.605692 17 6 0 0.142470 8.435569 4.209616 18 6 0 0.383037 9.854988 4.363863 19 6 0 1.671996 10.260666 4.334233 20 6 0 2.684650 9.396683 4.460440 21 6 0 3.107251 7.546350 6.302337 22 6 0 2.326219 6.878748 7.363689 23 6 0 1.051651 5.472476 8.871394 24 6 0 1.337712 6.723967 9.342311 25 6 0 0.940406 7.282707 10.649330 26 6 0 0.404740 6.470883 11.657035 27 6 0 0.025967 7.010880 12.875447 28 6 0 0.185281 8.382407 13.105141 29 6 0 0.725918 9.203140 12.109371 30 6 0 1.099093 8.652046 10.893577 31 6 0 -0.203261 8.946344 14.366568 32 1 0 4.181142 5.675176 0.382451 33 1 0 5.988412 8.832235 2.413390 34 1 0 0.853047 6.506306 4.692615 35 1 0 -0.451618 10.488734 4.658417 36 1 0 3.749275 8.320862 6.709078 37 1 0 0.490804 4.681468 9.347148 38 1 0 0.289770 5.404139 11.500318 39 1 0 -0.386536 6.375180 13.650469 40 1 0 0.849913 10.264907 12.289533 41 1 0 1.518225 9.281362 10.117768 42 1 0 5.348576 8.135740 4.806504 43 1 0 5.602512 6.381490 4.924304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213007 0.000000 3 F 5.958379 5.297146 0.000000 4 O 2.854501 4.928352 4.231894 0.000000 5 H 3.745395 5.093351 4.337977 0.977960 0.000000 6 N 7.611833 7.000335 4.039491 4.816006 4.106543 7 N 5.596980 5.982742 4.021124 2.743703 1.926110 8 N 5.649335 6.183138 2.983133 2.948952 2.508861 9 N 2.566267 5.588302 5.295676 4.211118 5.163576 10 N 9.354953 11.598106 12.197899 11.763789 12.728012 11 C 6.849224 6.489632 4.480085 4.013797 3.155279 12 C 6.915850 6.786999 3.016891 4.248669 3.757891 13 C 4.688210 6.141512 2.787937 2.416706 2.489207 14 C 3.360255 4.915384 2.988472 1.375851 1.905801 15 C 3.718568 3.691797 2.418230 2.488990 2.934353 16 C 3.604771 2.338439 3.608219 2.806029 3.149394 17 C 4.707863 1.342792 3.996189 4.132293 4.369062 18 C 5.620846 2.404252 3.561935 5.048830 5.322241 19 C 5.823650 3.587665 2.340770 4.871094 5.121905 20 C 5.120886 4.061212 1.350482 3.804451 4.060447 21 C 2.868653 4.867782 3.241462 2.399624 3.204975 22 C 1.742446 5.007858 4.655977 2.913078 3.869324 23 C 1.714434 5.994447 7.045711 4.523153 5.440982 24 C 2.542733 6.111933 6.619988 4.952348 5.915956 25 C 3.989326 7.100961 7.655721 6.409035 7.374320 26 C 4.705666 8.064352 9.002711 7.374485 8.331319 27 C 6.080911 9.115285 10.036159 8.708930 9.670813 28 C 6.766731 9.315192 9.904790 9.180267 10.145352 29 C 6.299620 8.505759 8.704477 8.434029 9.385375 30 C 4.983011 7.370253 7.497501 7.048898 7.999379 31 C 8.197666 10.559982 11.156653 10.608427 11.573046 32 H 7.361580 6.749553 5.444178 4.592658 3.649550 33 H 7.420146 7.277117 2.763079 4.940180 4.602371 34 H 3.020325 2.591755 4.487400 2.427918 2.779485 35 H 6.252599 2.667394 4.491046 6.024616 6.344367 36 H 3.734311 5.612576 3.021926 3.326654 4.056543 37 H 2.446131 6.592916 8.083356 5.293963 6.157517 38 H 4.432941 8.168780 9.356869 7.229677 8.159553 39 H 6.777875 9.927562 11.056992 9.500632 10.452826 40 H 7.123314 8.913762 8.831058 9.050151 9.980683 41 H 4.919712 6.874219 6.560301 6.602129 7.520921 42 H 5.273519 6.506831 2.257984 3.352411 3.524457 43 H 4.701551 6.969028 3.831068 2.598250 2.702395 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179802 6.620284 6.150423 0.000000 10 N 15.675331 14.237296 13.681885 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810232 15.408463 12 C 1.322811 2.200085 1.340435 7.192826 14.600902 13 C 3.609778 2.432695 1.452947 4.913492 12.373288 14 C 4.480036 2.870677 2.438155 3.779271 11.382426 15 C 4.920217 3.733265 3.284909 3.583796 10.937206 16 C 5.540597 4.214353 4.201189 3.987132 11.053370 17 C 6.129974 5.168334 5.137748 4.764604 11.237415 18 C 6.401310 5.841171 5.510314 5.019211 11.068075 19 C 5.660086 5.353038 4.748575 4.984211 11.299158 20 C 4.759459 4.262485 3.534948 4.476967 11.385048 21 C 5.776302 4.330836 3.759664 2.408743 9.954524 22 C 7.082734 5.393565 5.046729 1.301571 8.877422 23 C 9.192686 7.256217 7.183627 2.307075 7.767975 24 C 9.298508 7.566931 7.257402 1.377009 6.865712 25 C 10.624851 8.980260 8.586806 2.459437 5.389943 26 C 11.804068 10.040030 9.744987 3.737120 4.831753 27 C 13.037238 11.342107 10.982274 4.876709 3.509237 28 C 13.209755 11.690748 11.193874 5.074622 2.595205 29 C 12.175867 10.803568 10.209431 4.229429 3.510142 30 C 10.849867 9.430167 8.869365 2.845903 4.832852 31 C 14.567802 13.096793 12.564537 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560904 16.157626 33 H 2.150605 3.228113 2.128866 7.340357 14.523646 34 H 5.852020 4.199238 4.459647 4.091624 11.162872 35 H 7.436413 6.922617 6.593583 5.452729 10.782645 36 H 6.025201 4.877265 4.034289 2.572540 9.729364 37 H 10.053643 8.034615 8.076672 3.349953 7.730839 38 H 11.848693 9.954044 9.787925 4.091148 5.633081 39 H 13.947644 12.179433 11.880913 5.839064 3.491421 40 H 12.490699 11.277772 10.588481 4.862308 3.493120 41 H 10.072700 8.805413 8.150379 2.479526 5.649042 42 H 3.933690 3.307774 2.068831 4.963533 12.162915 43 H 4.155321 2.793135 2.085135 5.137873 12.490844 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614088 1.517783 0.000000 15 C 4.654849 4.120636 2.693072 1.573476 0.000000 16 C 5.038187 5.037481 3.893089 2.590239 1.478392 17 C 5.759790 5.733872 4.989420 3.827471 2.450420 18 C 6.331684 5.873842 5.309214 4.374398 2.812933 19 C 5.818015 4.965191 4.518235 3.898669 2.437180 20 C 4.878542 3.906488 3.186189 2.687680 1.468870 21 C 5.475391 4.790916 2.598834 1.468531 1.585098 22 C 6.609714 6.175660 3.886445 2.620482 2.680353 23 C 8.506559 8.407140 6.088698 4.793844 4.887822 24 C 8.795550 8.379675 6.047575 4.835642 4.717464 25 C 10.194090 9.650836 7.331259 6.190361 5.944789 26 C 11.282938 10.868219 8.495766 7.333909 7.184844 27 C 12.573558 12.061117 9.705404 8.585063 8.351789 28 C 12.879500 12.170501 9.899555 8.852737 8.472497 29 C 11.946573 11.104263 8.927247 7.939522 7.458302 30 C 10.582914 9.801022 7.599456 6.570231 6.128420 31 C 14.275239 13.507078 11.260924 10.247767 9.827332 32 H 1.080222 3.136796 4.463228 4.872365 5.422553 33 H 3.150749 1.079561 2.876237 4.063190 4.429539 34 H 5.114289 5.456724 4.160450 2.759039 2.218838 35 H 7.388901 6.923205 6.350474 5.378564 3.808659 36 H 5.948079 4.887857 2.756670 2.177050 2.211845 37 H 9.280638 9.331257 7.031295 5.734905 5.865353 38 H 11.217276 10.980719 8.581519 7.387990 7.381969 39 H 13.426795 12.996863 10.610765 9.476785 9.301070 40 H 12.369692 11.384681 9.321286 8.419787 7.838605 41 H 9.905312 8.995752 6.904382 5.948980 5.399752 42 H 4.146002 2.666482 1.086265 2.176917 2.909634 43 H 3.904391 3.175226 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384524 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736325 4.063107 3.647040 2.644789 22 C 3.099937 4.140124 4.651120 4.587263 3.859705 23 C 4.749013 5.598099 6.322286 6.625513 6.125569 24 C 4.816365 5.541005 5.958157 6.140100 5.726282 25 C 6.051711 6.590577 6.814278 7.020249 6.768577 26 C 7.167279 7.706675 8.040087 8.342171 8.096250 27 C 8.355374 8.782935 8.981287 9.285626 9.141826 28 C 8.586502 8.895788 8.866654 9.092140 9.055742 29 C 7.689988 7.958374 7.780448 7.903556 7.898116 30 C 6.382107 6.755541 6.678097 6.777969 6.667362 31 C 9.942769 10.175662 10.060989 10.290373 10.328321 32 H 5.565077 6.211105 6.909997 6.552794 5.720061 33 H 5.519548 6.128524 6.022507 4.935737 3.927323 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308401 2.183999 1.088598 2.160289 3.326852 36 H 3.478512 4.389705 4.380084 3.703757 2.710570 37 H 5.578366 6.372507 7.184014 7.592890 7.136254 38 H 7.267365 7.897190 8.411169 8.766366 8.440127 39 H 9.239983 9.677539 9.946978 10.301787 10.149793 40 H 8.149600 8.314566 7.949984 7.997664 8.087939 41 H 5.790945 6.124895 5.892803 5.867875 5.777474 42 H 4.306615 5.248781 5.273359 4.272656 2.967531 43 H 4.679048 5.877251 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093684 4.721362 3.029043 2.508473 1.400524 27 C 7.279204 5.973951 4.410346 3.779689 2.421918 28 C 7.450842 6.309428 5.209885 4.270528 2.794739 29 C 6.491328 5.521346 4.950600 3.765263 2.421938 30 C 5.131739 4.136488 3.768439 2.486132 1.399974 31 C 8.829003 7.727454 6.621140 5.705849 4.230074 32 H 6.300761 7.323046 9.049694 9.458549 10.885555 33 H 5.007844 6.460126 8.795761 8.607192 9.783358 34 H 2.958773 3.073042 4.309344 4.679951 6.007735 35 H 4.901597 5.297818 6.721000 6.270090 6.935948 36 H 1.085128 2.129154 4.479519 3.911473 4.949050 37 H 4.931959 3.482944 1.080086 2.211126 2.943512 38 H 6.288583 4.840795 2.737951 2.738088 2.162528 39 H 8.220294 6.865583 5.071766 4.653484 3.404588 40 H 6.952168 6.157068 5.889971 4.632744 3.404698 41 H 4.482497 3.743042 4.034693 2.678468 2.147337 42 H 2.758339 4.153777 6.486900 6.217208 7.368734 43 H 3.079319 4.114846 6.092304 6.150170 7.437966 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916820 13.233463 13.607456 12.724219 11.350971 33 H 11.054337 12.178782 12.173423 11.038273 9.790377 34 H 6.978924 8.239987 8.645014 7.892866 6.566328 35 H 8.115240 8.935499 8.728654 7.652193 6.682466 36 H 6.252249 7.321420 7.322258 6.251581 4.964189 37 H 2.923181 4.253366 5.283256 5.303835 4.304293 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610636 9.731563 9.776904 8.708627 7.441582 43 H 8.506145 9.732146 10.013799 9.130612 7.814629 31 32 33 34 35 31 C 0.000000 32 H 15.015960 0.000000 33 H 13.462107 4.166288 0.000000 34 H 10.032693 5.508585 6.080854 0.000000 35 H 9.833049 7.932004 7.018413 4.190830 0.000000 36 H 8.640077 6.871126 4.871157 3.968234 5.152900 37 H 6.623101 9.745350 9.773923 5.012577 7.523077 38 H 4.583196 11.782326 11.260490 6.919312 8.556540 39 H 2.675308 14.049697 13.151009 9.044164 9.888507 40 H 2.676166 13.188681 11.224746 8.475863 7.744547 41 H 4.596527 10.717840 8.918617 6.129901 5.928115 42 H 11.084891 5.195143 2.573225 4.783075 6.261051 43 H 11.377251 4.811195 3.529839 4.756751 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590253 2.280089 0.000000 39 H 8.311048 4.707117 2.454274 0.000000 40 H 6.582331 6.321501 4.956177 4.302434 0.000000 41 H 4.185607 4.775822 4.295743 4.955198 2.475997 42 H 2.492353 7.493157 8.823849 10.686758 8.987049 43 H 3.221967 6.970021 8.510253 10.583699 9.587217 41 42 43 41 H 0.000000 42 H 6.647824 0.000000 43 H 7.215451 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252925 0.0642911 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3135721823 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2794412315 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000006 0.000013 -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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 2246 2163. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1311. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2170 398. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001669 -0.000000216 0.000000085 2 9 -0.000000217 -0.000002503 -0.000000201 3 9 -0.000001314 0.000001167 -0.000000078 4 8 0.000001526 0.000000639 0.000000153 5 1 0.000001737 0.000000653 0.000000153 6 7 0.000000374 0.000001762 0.000000446 7 7 0.000001095 0.000001098 0.000000080 8 7 0.000000616 0.000002000 0.000000378 9 7 0.000000101 -0.000000017 -0.000000165 10 7 -0.000001717 -0.000001505 -0.000000192 11 6 0.000001360 0.000001675 0.000000043 12 6 0.000000074 0.000002168 -0.000000354 13 6 0.000000370 0.000001915 0.000000353 14 6 0.000000407 0.000000755 0.000000103 15 6 -0.000000217 0.000000172 0.000000134 16 6 0.000000123 -0.000000863 -0.000000061 17 6 -0.000000336 -0.000001700 -0.000000143 18 6 -0.000001549 -0.000001318 -0.000000250 19 6 -0.000001869 -0.000000487 -0.000000202 20 6 -0.000001177 0.000000157 0.000000032 21 6 0.000000072 0.000000677 0.000000046 22 6 0.000000492 0.000000197 0.000000012 23 6 0.000001417 -0.000000766 0.000000028 24 6 0.000000443 -0.000000502 0.000000062 25 6 0.000000030 -0.000000684 -0.000000036 26 6 0.000000508 -0.000001045 0.000000008 27 6 0.000000096 -0.000001132 -0.000000071 28 6 -0.000000877 -0.000001095 -0.000000106 29 6 -0.000001413 -0.000000838 -0.000000048 30 6 -0.000000939 -0.000000528 -0.000000078 31 6 -0.000001327 -0.000001384 -0.000000327 32 1 0.000001708 0.000001128 0.000000262 33 1 -0.000000672 0.000002506 0.000000183 34 1 0.000000899 -0.000001016 -0.000000024 35 1 -0.000001961 -0.000002009 -0.000000255 36 1 -0.000000522 0.000001102 0.000000046 37 1 0.000001949 -0.000001091 0.000000083 38 1 0.000001288 -0.000001123 -0.000000018 39 1 0.000000495 -0.000001491 -0.000000101 40 1 -0.000002138 -0.000000702 -0.000000191 41 1 -0.000001332 -0.000000309 -0.000000122 42 1 -0.000000285 0.000002211 0.000000115 43 1 0.000001012 0.000002343 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002506 RMS 0.000001001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000079 Search for a local minimum. Step number 156 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 1.91D-11 DEPred=-3.33D-11 R=-5.73D-01 Trust test=-5.73D-01 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.29406376D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42913 0.57087 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 -0.00000 -0.00000 3.29274 R2 3.23981 0.00000 -0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 -0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 -0.00000 2.55204 R5 1.84808 0.00000 -0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 -0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 0.00000 2.74567 R13 2.45961 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-0.00000 0.00000 -0.00000 0.02158 D91 0.00882 0.00000 -0.00000 -0.00000 -0.00000 0.00882 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12042 D93 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00617 0.00000 0.00000 -0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 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 0.000023 0.000004 NO Predicted change in Energy=-3.385179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708002 5.250787 7.303170 2 9 0 -1.091601 8.017391 3.885069 3 9 0 3.926282 9.708393 4.030370 4 8 0 3.114449 5.636647 4.849355 5 1 0 3.289076 5.419103 3.912025 6 7 0 5.231407 7.470076 0.931325 7 7 0 4.367682 6.040631 2.442259 8 7 0 4.965583 7.083341 3.067024 9 7 0 2.060491 7.508369 8.471417 10 7 0 -0.517288 9.401894 15.385964 11 6 0 4.551068 6.321895 1.164638 12 6 0 5.469529 7.922561 2.151318 13 6 0 4.957394 7.164396 4.517685 14 6 0 3.556720 6.923852 5.050522 15 6 0 2.444183 8.031707 4.946855 16 6 0 1.085407 7.559511 4.605678 17 6 0 0.142464 8.435550 4.209592 18 6 0 0.383022 9.854971 4.363835 19 6 0 1.671978 10.260656 4.334213 20 6 0 2.684636 9.396680 4.460430 21 6 0 3.107239 7.546357 6.302336 22 6 0 2.326209 6.878754 7.363688 23 6 0 1.051635 5.472484 8.871390 24 6 0 1.337705 6.723971 9.342311 25 6 0 0.940407 7.282709 10.649334 26 6 0 0.404715 6.470888 11.657029 27 6 0 0.025950 7.010883 12.875444 28 6 0 0.185297 8.382404 13.105152 29 6 0 0.725959 9.203133 12.109392 30 6 0 1.099126 8.652041 10.893594 31 6 0 -0.203237 8.946339 14.366582 32 1 0 4.181159 5.675177 0.382459 33 1 0 5.988416 8.832243 2.413398 34 1 0 0.853049 6.506293 4.692603 35 1 0 -0.451640 10.488713 4.658381 36 1 0 3.749256 8.320875 6.709076 37 1 0 0.490784 4.681477 9.347142 38 1 0 0.289719 5.404149 11.500302 39 1 0 -0.386573 6.375187 13.650458 40 1 0 0.849980 10.264896 12.289564 41 1 0 1.518278 9.281355 10.117793 42 1 0 5.348568 8.135754 4.806511 43 1 0 5.602514 6.381505 4.924317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212992 0.000000 3 F 5.958375 5.297146 0.000000 4 O 2.854503 4.928351 4.231894 0.000000 5 H 3.745395 5.093345 4.337977 0.977960 0.000000 6 N 7.611835 7.000328 4.039492 4.816007 4.106545 7 N 5.596982 5.982730 4.021121 2.743703 1.926110 8 N 5.649338 6.183133 2.983133 2.948953 2.508863 9 N 2.566267 5.588325 5.295676 4.211117 5.163575 10 N 9.354954 11.598157 12.197900 11.763789 12.728012 11 C 6.849224 6.489620 4.480083 4.013798 3.155280 12 C 6.915853 6.786996 3.016893 4.248670 3.757893 13 C 4.688216 6.141510 2.787936 2.416706 2.489208 14 C 3.360256 4.915384 2.988471 1.375851 1.905801 15 C 3.718561 3.691797 2.418230 2.488990 2.934351 16 C 3.604759 2.338439 3.608219 2.806028 3.149390 17 C 4.707849 1.342792 3.996189 4.132293 4.369057 18 C 5.620833 2.404252 3.561935 5.048829 5.322237 19 C 5.823640 3.587665 2.340769 4.871094 5.121903 20 C 5.120879 4.061212 1.350482 3.804451 4.060445 21 C 2.868653 4.867783 3.241460 2.399624 3.204974 22 C 1.742446 5.007865 4.655974 2.913078 3.869324 23 C 1.714434 5.994448 7.045708 4.523154 5.440983 24 C 2.542733 6.111952 6.619987 4.952348 5.915956 25 C 3.989326 7.100992 7.655721 6.409035 7.374320 26 C 4.705666 8.064365 9.002710 7.374486 8.331319 27 C 6.080911 9.115307 10.036159 8.708930 9.670814 28 C 6.766732 9.315236 9.904791 9.180267 10.145353 29 C 6.299620 8.505821 8.704478 8.434029 9.385375 30 C 4.983012 7.370311 7.497502 7.048898 7.999380 31 C 8.197667 10.560031 11.156654 10.608427 11.573047 32 H 7.361579 6.749537 5.444176 4.592658 3.649551 33 H 7.420150 7.277118 2.763084 4.940182 4.602373 34 H 3.020314 2.591755 4.487400 2.427918 2.779481 35 H 6.252585 2.667394 4.491046 6.024616 6.344363 36 H 3.734314 5.612577 3.021922 3.326653 4.056543 37 H 2.446131 6.592913 8.083353 5.293964 6.157518 38 H 4.432941 8.168773 9.356869 7.229679 8.159553 39 H 6.777875 9.927573 11.056992 9.500632 10.452826 40 H 7.123315 8.913840 8.831059 9.050150 9.980684 41 H 4.919713 6.874294 6.560302 6.602128 7.520922 42 H 5.273524 6.506831 2.257983 3.352411 3.524458 43 H 4.701562 6.969027 3.831068 2.598249 2.702396 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179802 6.620283 6.150421 0.000000 10 N 15.675331 14.237293 13.681880 7.618486 0.000000 11 C 1.354849 1.321006 2.090621 7.810232 15.408463 12 C 1.322811 2.200085 1.340435 7.192826 14.600898 13 C 3.609779 2.432695 1.452947 4.913488 12.373278 14 C 4.480036 2.870675 2.438155 3.779271 11.382425 15 C 4.920216 3.733260 3.284907 3.583803 10.937217 16 C 5.540594 4.214345 4.201186 3.987148 11.053396 17 C 6.129968 5.168323 5.137743 4.764625 11.237454 18 C 6.401304 5.841161 5.510310 5.019231 11.068114 19 C 5.660082 5.353030 4.748572 4.984224 11.299183 20 C 4.759457 4.262479 3.534945 4.476974 11.385061 21 C 5.776302 4.330834 3.759663 2.408742 9.954522 22 C 7.082734 5.393563 5.046729 1.301571 8.877422 23 C 9.192688 7.256217 7.183629 2.307075 7.767976 24 C 9.298509 7.566931 7.257402 1.377009 6.865712 25 C 10.624852 8.980259 8.586804 2.459437 5.389943 26 C 11.804069 10.040031 9.744989 3.737122 4.831753 27 C 13.037240 11.342107 10.982274 4.876710 3.509237 28 C 13.209755 11.690746 11.193870 5.074622 2.595205 29 C 12.175866 10.803565 10.209424 4.229428 3.510141 30 C 10.849866 9.430164 8.869358 2.845900 4.832852 31 C 14.567802 13.096791 12.564533 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560904 16.157629 33 H 2.150605 3.228113 2.128866 7.340356 14.523641 34 H 5.852018 4.199231 4.459645 4.091639 11.162898 35 H 7.436406 6.922607 6.593579 5.452752 10.782695 36 H 6.025200 4.877263 4.034289 2.572536 9.729356 37 H 10.053644 8.034616 8.076674 3.349953 7.730841 38 H 11.848696 9.954046 9.787930 4.091151 5.633080 39 H 13.947646 12.179433 11.880915 5.839065 3.491422 40 H 12.490697 11.277768 10.588471 4.862306 3.493120 41 H 10.072699 8.805409 8.150370 2.479522 5.649042 42 H 3.933690 3.307774 2.068831 4.963527 12.162903 43 H 4.155320 2.793137 2.085136 5.137867 12.490828 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614089 1.517783 0.000000 15 C 4.654845 4.120637 2.693073 1.573476 0.000000 16 C 5.038180 5.037480 3.893089 2.590239 1.478392 17 C 5.759780 5.733869 4.989418 3.827471 2.450420 18 C 6.331674 5.873840 5.309213 4.374398 2.812933 19 C 5.818007 4.965190 4.518235 3.898669 2.437180 20 C 4.878537 3.906489 3.186189 2.687679 1.468870 21 C 5.475389 4.790917 2.598835 1.468531 1.585099 22 C 6.609713 6.175661 3.886445 2.620482 2.680355 23 C 8.506560 8.407141 6.088700 4.793845 4.887821 24 C 8.795551 8.379675 6.047573 4.835642 4.717468 25 C 10.194091 9.650835 7.331255 6.190360 5.944797 26 C 11.282939 10.868221 8.495768 7.333911 7.184847 27 C 12.573559 12.061118 9.705403 8.585064 8.351794 28 C 12.879501 12.170498 9.899547 8.852736 8.472507 29 C 11.946574 11.104258 8.927233 7.939520 7.458316 30 C 10.582914 9.801018 7.599443 6.570228 6.128434 31 C 14.275239 13.507074 11.260915 10.247766 9.827342 32 H 1.080222 3.136796 4.463228 4.872363 5.422548 33 H 3.150749 1.079561 2.876237 4.063191 4.429542 34 H 5.114283 5.456723 4.160450 2.759040 2.218838 35 H 7.388890 6.923203 6.350474 5.378565 3.808660 36 H 5.948077 4.887857 2.756671 2.177050 2.211845 37 H 9.280639 9.331259 7.031297 5.734906 5.865350 38 H 11.217277 10.980725 8.581527 7.387994 7.381968 39 H 13.426796 12.996865 10.610767 9.476787 9.301073 40 H 12.369692 11.384673 9.321268 8.419783 7.838622 41 H 9.905312 8.995745 6.904364 5.948975 5.399771 42 H 4.146001 2.666482 1.086265 2.176917 2.909634 43 H 3.904392 3.175226 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384524 1.351617 0.000000 20 C 2.440045 2.729345 2.348785 1.337109 0.000000 21 C 2.639437 3.736326 4.063108 3.647041 2.644789 22 C 3.099942 4.140130 4.651125 4.587265 3.859705 23 C 4.749013 5.598099 6.322285 6.625511 6.125567 24 C 4.816376 5.541021 5.958171 6.140108 5.726286 25 C 6.051729 6.590601 6.814301 7.020264 6.768584 26 C 7.167286 7.706685 8.040097 8.342178 8.096254 27 C 8.355386 8.782952 8.981304 9.285637 9.141832 28 C 8.586525 8.895822 8.866689 9.092163 9.055753 29 C 7.690021 7.958423 7.780498 7.903588 7.898132 30 C 6.382139 6.755587 6.678144 6.778000 6.667378 31 C 9.942794 10.175700 10.061027 10.290398 10.328333 32 H 5.565067 6.211091 6.909984 6.552783 5.720054 33 H 5.519550 6.128526 6.022510 4.935740 3.927327 34 H 1.082042 2.111933 3.397449 3.859318 3.429716 35 H 3.308401 2.183999 1.088598 2.160289 3.326852 36 H 3.478513 4.389706 4.380085 3.703756 2.710569 37 H 5.578363 6.372504 7.184010 7.592886 7.136251 38 H 7.267361 7.897185 8.411164 8.766364 8.440126 39 H 9.239989 9.677548 9.946986 10.301792 10.149796 40 H 8.149640 8.314628 7.950048 7.997706 8.087959 41 H 5.790988 6.124956 5.892866 5.867917 5.777495 42 H 4.306615 5.248781 5.273360 4.272656 2.967531 43 H 4.679047 5.877250 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093686 4.721363 3.029043 2.508473 1.400524 27 C 7.279205 5.973953 4.410346 3.779689 2.421918 28 C 7.450841 6.309428 5.209886 4.270529 2.794739 29 C 6.491325 5.521345 4.950602 3.765264 2.421938 30 C 5.131736 4.136487 3.768441 2.486132 1.399974 31 C 8.829002 7.727454 6.621141 5.705850 4.230074 32 H 6.300758 7.323045 9.049694 9.458549 10.885557 33 H 5.007846 6.460127 8.795763 8.607192 9.783357 34 H 2.958774 3.073047 4.309345 4.679964 6.007752 35 H 4.901599 5.297824 6.720999 6.270107 6.935976 36 H 1.085128 2.129153 4.479519 3.911471 4.949045 37 H 4.931959 3.482944 1.080086 2.211126 2.943513 38 H 6.288587 4.840798 2.737948 2.738089 2.162529 39 H 8.220296 6.865584 5.071765 4.653484 3.404588 40 H 6.952163 6.157066 5.889973 4.632744 3.404698 41 H 4.482492 3.743039 4.034696 2.678468 2.147337 42 H 2.758339 4.153776 6.486901 6.217205 7.368728 43 H 3.079320 4.114846 6.092307 6.150167 7.437959 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916821 13.233463 13.607458 12.724222 11.350974 33 H 11.054339 12.178783 12.173420 11.038265 9.790370 34 H 6.978931 8.239999 8.645037 7.892899 6.566360 35 H 8.115253 8.935520 8.728698 7.652256 6.682524 36 H 6.252251 7.321419 7.322252 6.251569 4.964177 37 H 2.923179 4.253366 5.283258 5.303838 4.304297 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610636 9.731561 9.776894 8.708610 7.441565 43 H 8.506146 9.732143 10.013786 9.130590 7.814609 31 32 33 34 35 31 C 0.000000 32 H 15.015963 0.000000 33 H 13.462102 4.166288 0.000000 34 H 10.032718 5.508577 6.080856 0.000000 35 H 9.833097 7.931990 7.018416 4.190830 0.000000 36 H 8.640070 6.871124 4.871158 3.968235 5.152902 37 H 6.623103 9.745350 9.773925 5.012576 7.523073 38 H 4.583196 11.782326 11.260497 6.919308 8.556535 39 H 2.675308 14.049697 13.151012 9.044170 9.888518 40 H 2.676166 13.188685 11.224734 8.475902 7.744628 41 H 4.596527 10.717844 8.918606 6.129941 5.928193 42 H 11.084880 5.195143 2.573226 4.783076 6.261052 43 H 11.377236 4.811197 3.529837 4.756751 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590260 2.280083 0.000000 39 H 8.311051 4.707115 2.454273 0.000000 40 H 6.582314 6.321505 4.956177 4.302434 0.000000 41 H 4.185587 4.775826 4.295744 4.955198 2.475997 42 H 2.492353 7.493158 8.823858 10.686760 8.987025 43 H 3.221970 6.970026 8.510264 10.583702 9.587188 41 42 43 41 H 0.000000 42 H 6.647800 0.000000 43 H 7.215422 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252920 0.0642910 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3132534834 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2791225415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000007 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1311. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1223 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2390 1835. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001701 -0.000000378 0.000000131 2 9 -0.000000062 -0.000002465 -0.000000150 3 9 -0.000001480 0.000001087 -0.000000037 4 8 0.000001531 0.000000652 0.000000087 5 1 0.000001728 0.000000662 0.000000218 6 7 0.000000327 0.000002008 0.000000055 7 7 0.000001498 0.000001444 0.000000172 8 7 0.000000477 0.000001812 0.000000166 9 7 -0.000000070 0.000000035 -0.000000009 10 7 -0.000001751 -0.000001488 -0.000000191 11 6 0.000001121 0.000001293 0.000000270 12 6 0.000000038 0.000002096 0.000000297 13 6 0.000000497 0.000001969 0.000000059 14 6 0.000000366 0.000000560 0.000000087 15 6 -0.000000038 0.000000399 0.000000023 16 6 0.000000064 -0.000000882 -0.000000072 17 6 -0.000000651 -0.000001676 -0.000000206 18 6 -0.000001455 -0.000001361 -0.000000221 19 6 -0.000001737 -0.000000574 -0.000000176 20 6 -0.000001161 0.000000350 -0.000000038 21 6 0.000000280 0.000000686 0.000000045 22 6 0.000000342 0.000000166 0.000000033 23 6 0.000001450 -0.000000649 0.000000015 24 6 0.000000471 -0.000000525 0.000000028 25 6 0.000000054 -0.000000680 -0.000000065 26 6 0.000000581 -0.000001025 -0.000000040 27 6 0.000000132 -0.000001186 -0.000000032 28 6 -0.000000900 -0.000001140 -0.000000113 29 6 -0.000001466 -0.000000770 -0.000000154 30 6 -0.000000970 -0.000000590 -0.000000104 31 6 -0.000001324 -0.000001369 -0.000000279 32 1 0.000001705 0.000001117 0.000000172 33 1 -0.000000665 0.000002560 0.000000139 34 1 0.000000887 -0.000001120 -0.000000010 35 1 -0.000001999 -0.000001997 -0.000000247 36 1 -0.000000481 0.000001109 0.000000085 37 1 0.000001983 -0.000001072 0.000000066 38 1 0.000001375 -0.000001132 0.000000029 39 1 0.000000565 -0.000001501 -0.000000072 40 1 -0.000002219 -0.000000675 -0.000000213 41 1 -0.000001399 -0.000000302 -0.000000121 42 1 -0.000000296 0.000002163 0.000000141 43 1 0.000000951 0.000002390 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002560 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000046 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=-3.39D-11 R= 3.36D-01 Trust test= 3.36D-01 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.71920561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60800 0.39200 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 -0.00000 0.00000 3.29274 R2 3.23981 -0.00000 -0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 0.00000 -0.00000 2.74567 R13 2.45961 0.00000 -0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 -0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 0.00000 -0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 -0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 0.00000 0.00000 2.77576 R25 2.99540 0.00000 -0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 -0.00000 -0.00000 2.55418 R30 2.05715 0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 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D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.266030D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708012 5.250784 7.303173 2 9 0 -1.091601 8.017402 3.885082 3 9 0 3.926286 9.708391 4.030366 4 8 0 3.114446 5.636647 4.849352 5 1 0 3.289072 5.419104 3.912022 6 7 0 5.231403 7.470074 0.931322 7 7 0 4.367678 6.040629 2.442256 8 7 0 4.965581 7.083338 3.067021 9 7 0 2.060492 7.508369 8.471416 10 7 0 -0.517302 9.401896 15.385957 11 6 0 4.551063 6.321894 1.164635 12 6 0 5.469527 7.922557 2.151315 13 6 0 4.957394 7.164392 4.517682 14 6 0 3.556720 6.923850 5.050521 15 6 0 2.444187 8.031709 4.946858 16 6 0 1.085408 7.559516 4.605684 17 6 0 0.142466 8.435557 4.209601 18 6 0 0.383027 9.854978 4.363845 19 6 0 1.671985 10.260660 4.334220 20 6 0 2.684641 9.396682 4.460433 21 6 0 3.107244 7.546355 6.302336 22 6 0 2.326213 6.878752 7.363688 23 6 0 1.051642 5.472481 8.871392 24 6 0 1.337708 6.723970 9.342311 25 6 0 0.940407 7.282708 10.649332 26 6 0 0.404724 6.470886 11.657031 27 6 0 0.025956 7.010882 12.875445 28 6 0 0.185290 8.382405 13.105148 29 6 0 0.725943 9.203135 12.109384 30 6 0 1.099114 8.652043 10.893588 31 6 0 -0.203247 8.946341 14.366577 32 1 0 4.181152 5.675177 0.382456 33 1 0 5.988417 8.832238 2.413395 34 1 0 0.853048 6.506299 4.692609 35 1 0 -0.451632 10.488721 4.658396 36 1 0 3.749264 8.320870 6.709077 37 1 0 0.490794 4.681473 9.347146 38 1 0 0.289738 5.404145 11.500308 39 1 0 -0.386560 6.375184 13.650462 40 1 0 0.849955 10.264900 12.289553 41 1 0 1.518259 9.281358 10.117784 42 1 0 5.348571 8.135748 4.806508 43 1 0 5.602513 6.381499 4.924312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212999 0.000000 3 F 5.958378 5.297145 0.000000 4 O 2.854502 4.928351 4.231893 0.000000 5 H 3.745395 5.093346 4.337976 0.977960 0.000000 6 N 7.611834 7.000333 4.039489 4.816007 4.106544 7 N 5.596981 5.982734 4.021120 2.743703 1.926110 8 N 5.649336 6.183135 2.983131 2.948953 2.508862 9 N 2.566267 5.588315 5.295679 4.211117 5.163576 10 N 9.354953 11.598136 12.197903 11.763789 12.728012 11 C 6.849224 6.489626 4.480081 4.013798 3.155280 12 C 6.915852 6.786999 3.016891 4.248670 3.757893 13 C 4.688213 6.141511 2.787937 2.416706 2.489208 14 C 3.360255 4.915384 2.988472 1.375851 1.905801 15 C 3.718564 3.691798 2.418230 2.488990 2.934352 16 C 3.604765 2.338439 3.608219 2.806028 3.149391 17 C 4.707855 1.342792 3.996188 4.132293 4.369059 18 C 5.620839 2.404252 3.561935 5.048829 5.322238 19 C 5.823645 3.587664 2.340769 4.871093 5.121903 20 C 5.120883 4.061213 1.350482 3.804451 4.060446 21 C 2.868653 4.867783 3.241462 2.399625 3.204974 22 C 1.742446 5.007862 4.655977 2.913078 3.869324 23 C 1.714434 5.994448 7.045711 4.523153 5.440983 24 C 2.542733 6.111944 6.619990 4.952348 5.915956 25 C 3.989326 7.100980 7.655725 6.409035 7.374320 26 C 4.705666 8.064360 9.002714 7.374486 8.331319 27 C 6.080911 9.115297 10.036162 8.708930 9.670813 28 C 6.766731 9.315219 9.904794 9.180267 10.145352 29 C 6.299620 8.505797 8.704482 8.434029 9.385375 30 C 4.983012 7.370289 7.497505 7.048898 7.999380 31 C 8.197666 10.560011 11.156658 10.608427 11.573046 32 H 7.361580 6.749544 5.444173 4.592658 3.649551 33 H 7.420149 7.277120 2.763082 4.940182 4.602373 34 H 3.020319 2.591755 4.487399 2.427917 2.779482 35 H 6.252592 2.667394 4.491046 6.024616 6.344364 36 H 3.734313 5.612577 3.021927 3.326654 4.056543 37 H 2.446131 6.592916 8.083356 5.293964 6.157517 38 H 4.432941 8.168774 9.356871 7.229678 8.159553 39 H 6.777875 9.927568 11.056995 9.500632 10.452826 40 H 7.123315 8.913810 8.831063 9.050151 9.980684 41 H 4.919713 6.874266 6.560306 6.602129 7.520922 42 H 5.273521 6.506831 2.257985 3.352411 3.524457 43 H 4.701556 6.969027 3.831069 2.598249 2.702396 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179803 6.620283 6.150422 0.000000 10 N 15.675332 14.237294 13.681882 7.618486 0.000000 11 C 1.354849 1.321005 2.090621 7.810232 15.408463 12 C 1.322811 2.200085 1.340435 7.192827 14.600901 13 C 3.609779 2.432695 1.452947 4.913489 12.373282 14 C 4.480036 2.870676 2.438155 3.779271 11.382425 15 C 4.920217 3.733262 3.284909 3.583800 10.937213 16 C 5.540597 4.214349 4.201187 3.987141 11.053385 17 C 6.129972 5.168327 5.137745 4.764616 11.237439 18 C 6.401307 5.841165 5.510312 5.019223 11.068099 19 C 5.660084 5.353032 4.748573 4.984219 11.299175 20 C 4.759458 4.262481 3.534946 4.476972 11.385057 21 C 5.776302 4.330834 3.759663 2.408743 9.954523 22 C 7.082735 5.393564 5.046729 1.301571 8.877422 23 C 9.192687 7.256217 7.183628 2.307075 7.767975 24 C 9.298509 7.566931 7.257402 1.377009 6.865712 25 C 10.624852 8.980259 8.586805 2.459437 5.389943 26 C 11.804069 10.040031 9.744988 3.737121 4.831753 27 C 13.037240 11.342107 10.982274 4.876710 3.509237 28 C 13.209756 11.690747 11.193871 5.074622 2.595204 29 C 12.175868 10.803567 10.209427 4.229428 3.510141 30 C 10.849867 9.430165 8.869361 2.845901 4.832852 31 C 14.567802 13.096792 12.564535 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560904 16.157628 33 H 2.150605 3.228113 2.128866 7.340358 14.523644 34 H 5.852020 4.199233 4.459646 4.091632 11.162886 35 H 7.436410 6.922611 6.593581 5.452742 10.782675 36 H 6.025201 4.877264 4.034289 2.572538 9.729360 37 H 10.053644 8.034615 8.076673 3.349953 7.730840 38 H 11.848695 9.954045 9.787928 4.091150 5.633080 39 H 13.947646 12.179433 11.880914 5.839065 3.491421 40 H 12.490699 11.277770 10.588475 4.862307 3.493120 41 H 10.072700 8.805411 8.150374 2.479523 5.649042 42 H 3.933690 3.307774 2.068831 4.963530 12.162908 43 H 4.155320 2.793137 2.085136 5.137869 12.490834 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614089 1.517783 0.000000 15 C 4.654847 4.120638 2.693073 1.573476 0.000000 16 C 5.038183 5.037482 3.893089 2.590239 1.478393 17 C 5.759785 5.733872 4.989419 3.827471 2.450420 18 C 6.331678 5.873842 5.309213 4.374399 2.812933 19 C 5.818010 4.965191 4.518235 3.898668 2.437180 20 C 4.878539 3.906490 3.186189 2.687680 1.468870 21 C 5.475390 4.790917 2.598835 1.468531 1.585098 22 C 6.609714 6.175661 3.886445 2.620482 2.680354 23 C 8.506560 8.407141 6.088699 4.793845 4.887821 24 C 8.795551 8.379676 6.047573 4.835642 4.717466 25 C 10.194091 9.650836 7.331256 6.190361 5.944794 26 C 11.282939 10.868221 8.495767 7.333910 7.184845 27 C 12.573559 12.061119 9.705403 8.585063 8.351792 28 C 12.879501 12.170500 9.899551 8.852736 8.472503 29 C 11.946574 11.104261 8.927239 7.939521 7.458310 30 C 10.582915 9.801020 7.599448 6.570230 6.128429 31 C 14.275239 13.507077 11.260919 10.247767 9.827338 32 H 1.080222 3.136796 4.463228 4.872364 5.422551 33 H 3.150749 1.079561 2.876237 4.063192 4.429542 34 H 5.114286 5.456725 4.160450 2.759039 2.218838 35 H 7.388895 6.923205 6.350474 5.378564 3.808659 36 H 5.948078 4.887858 2.756670 2.177050 2.211845 37 H 9.280638 9.331258 7.031296 5.734905 5.865352 38 H 11.217277 10.980723 8.581524 7.387992 7.381968 39 H 13.426796 12.996865 10.610766 9.476786 9.301071 40 H 12.369693 11.384677 9.321275 8.419785 7.838615 41 H 9.905313 8.995749 6.904371 5.948977 5.399764 42 H 4.146001 2.666483 1.086265 2.176917 2.909634 43 H 3.904392 3.175225 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777398 2.384524 1.351616 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736326 4.063108 3.647041 2.644789 22 C 3.099939 4.140128 4.651123 4.587264 3.859706 23 C 4.749013 5.598100 6.322286 6.625513 6.125569 24 C 4.816371 5.541015 5.958167 6.140106 5.726286 25 C 6.051722 6.590592 6.814293 7.020260 6.768582 26 C 7.167283 7.706681 8.040094 8.342176 8.096254 27 C 8.355381 8.782945 8.981298 9.285634 9.141831 28 C 8.586516 8.895809 8.866676 9.092155 9.055750 29 C 7.690008 7.958404 7.780480 7.903578 7.898127 30 C 6.382127 6.755570 6.678127 6.777990 6.667373 31 C 9.942783 10.175685 10.061013 10.290390 10.328329 32 H 5.565071 6.211097 6.909989 6.552787 5.720056 33 H 5.519551 6.128527 6.022511 4.935741 3.927327 34 H 1.082042 2.111933 3.397449 3.859317 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478513 4.389707 4.380086 3.703758 2.710571 37 H 5.578365 6.372507 7.184013 7.592889 7.136253 38 H 7.267362 7.897186 8.411166 8.766365 8.440127 39 H 9.239986 9.677544 9.946983 10.301791 10.149796 40 H 8.149624 8.314604 7.950025 7.997692 8.087953 41 H 5.790971 6.124933 5.892844 5.867903 5.777488 42 H 4.306615 5.248782 5.273360 4.272656 2.967531 43 H 4.679047 5.877251 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093685 4.721363 3.029043 2.508473 1.400524 27 C 7.279205 5.973952 4.410346 3.779689 2.421918 28 C 7.450842 6.309428 5.209886 4.270529 2.794739 29 C 6.491327 5.521345 4.950601 3.765264 2.421938 30 C 5.131737 4.136487 3.768440 2.486132 1.399974 31 C 8.829003 7.727454 6.621140 5.705849 4.230074 32 H 6.300759 7.323046 9.049694 9.458549 10.885556 33 H 5.007846 6.460127 8.795763 8.607193 9.783359 34 H 2.958773 3.073044 4.309344 4.679958 6.007745 35 H 4.901598 5.297821 6.721000 6.270100 6.935965 36 H 1.085128 2.129153 4.479519 3.911472 4.949047 37 H 4.931959 3.482944 1.080086 2.211126 2.943512 38 H 6.288586 4.840797 2.737949 2.738088 2.162529 39 H 8.220295 6.865584 5.071765 4.653484 3.404588 40 H 6.952165 6.157067 5.889972 4.632744 3.404698 41 H 4.482494 3.743040 4.034695 2.678468 2.147337 42 H 2.758339 4.153776 6.486900 6.217206 7.368730 43 H 3.079319 4.114846 6.092305 6.150168 7.437961 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916820 13.233463 13.607457 12.724221 11.350973 33 H 11.054339 12.178784 12.173422 11.038270 9.790374 34 H 6.978927 8.239993 8.645027 7.892885 6.566347 35 H 8.115248 8.935511 8.728681 7.652232 6.682502 36 H 6.252251 7.321420 7.322255 6.251574 4.964182 37 H 2.923180 4.253365 5.283257 5.303837 4.304296 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610636 9.731562 9.776898 8.708617 7.441572 43 H 8.506145 9.732144 10.013791 9.130598 7.814616 31 32 33 34 35 31 C 0.000000 32 H 15.015962 0.000000 33 H 13.462105 4.166288 0.000000 34 H 10.032707 5.508581 6.080857 0.000000 35 H 9.833078 7.931996 7.018418 4.190829 0.000000 36 H 8.640073 6.871125 4.871159 3.968234 5.152902 37 H 6.623102 9.745350 9.773924 5.012577 7.523076 38 H 4.583196 11.782326 11.260495 6.919308 8.556536 39 H 2.675308 14.049697 13.151012 9.044166 9.888513 40 H 2.676166 13.188684 11.224740 8.475886 7.744597 41 H 4.596526 10.717843 8.918612 6.129925 5.928163 42 H 11.084884 5.195143 2.573226 4.783075 6.261052 43 H 11.377242 4.811196 3.529837 4.756751 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590258 2.280085 0.000000 39 H 8.311050 4.707115 2.454273 0.000000 40 H 6.582321 6.321504 4.956177 4.302434 0.000000 41 H 4.185595 4.775825 4.295744 4.955198 2.475997 42 H 2.492353 7.493157 8.823854 10.686760 8.987035 43 H 3.221968 6.970022 8.510260 10.583701 9.587199 41 42 43 41 H 0.000000 42 H 6.647810 0.000000 43 H 7.215433 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252922 0.0642910 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3133394308 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2792084867 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000001 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2850. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2246 2163. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2850. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2497 1750. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001595 -0.000000365 0.000000070 2 9 -0.000000137 -0.000002500 -0.000000196 3 9 -0.000001348 0.000001147 0.000000032 4 8 0.000001542 0.000000659 0.000000128 5 1 0.000001734 0.000000634 0.000000166 6 7 0.000000428 0.000001987 0.000000024 7 7 0.000001488 0.000001442 0.000000211 8 7 0.000000541 0.000001809 0.000000104 9 7 -0.000000033 -0.000000028 0.000000053 10 7 -0.000001701 -0.000001528 -0.000000285 11 6 0.000001090 0.000001318 0.000000295 12 6 -0.000000060 0.000002098 0.000000345 13 6 0.000000417 0.000001920 0.000000059 14 6 0.000000469 0.000000756 0.000000094 15 6 -0.000000161 0.000000230 -0.000000072 16 6 0.000000116 -0.000000892 -0.000000010 17 6 -0.000000499 -0.000001571 -0.000000134 18 6 -0.000001468 -0.000001444 -0.000000174 19 6 -0.000001779 -0.000000470 -0.000000146 20 6 -0.000001273 0.000000211 -0.000000132 21 6 0.000000158 0.000000630 0.000000078 22 6 0.000000465 0.000000147 0.000000100 23 6 0.000001476 -0.000000655 0.000000023 24 6 0.000000495 -0.000000436 -0.000000001 25 6 0.000000030 -0.000000673 -0.000000054 26 6 0.000000579 -0.000000999 -0.000000105 27 6 0.000000089 -0.000001289 -0.000000094 28 6 -0.000000853 -0.000001167 -0.000000222 29 6 -0.000001369 -0.000000730 -0.000000195 30 6 -0.000000954 -0.000000661 -0.000000139 31 6 -0.000001435 -0.000001233 0.000000050 32 1 0.000001711 0.000001121 0.000000157 33 1 -0.000000683 0.000002554 0.000000120 34 1 0.000000891 -0.000001070 -0.000000011 35 1 -0.000001977 -0.000001984 -0.000000309 36 1 -0.000000509 0.000001135 0.000000056 37 1 0.000001961 -0.000001082 0.000000054 38 1 0.000001318 -0.000001118 0.000000013 39 1 0.000000507 -0.000001497 -0.000000054 40 1 -0.000002175 -0.000000666 -0.000000174 41 1 -0.000001360 -0.000000306 -0.000000109 42 1 -0.000000303 0.000002193 0.000000141 43 1 0.000000975 0.000002374 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002554 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000047 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= -1.00D-11 DEPred=-9.27D-12 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-4.39405160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685479D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 -0.00000 -0.00000 3.29274 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55418 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78909 -0.00000 0.00000 0.00000 0.00000 2.78909 R37 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 -0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 -0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00736 0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 -0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07602 -0.00000 0.00000 0.00000 0.00000 2.07603 A30 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 -0.00000 0.00000 0.00000 0.00000 2.08296 A37 2.03795 0.00000 0.00000 0.00000 0.00000 2.03795 A38 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 -0.00000 0.00000 -0.00000 -0.00000 2.16806 A40 2.12496 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A41 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 -0.00000 0.00000 -0.00000 -0.00000 2.11427 A43 2.10334 0.00000 0.00000 0.00000 0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 -0.00000 0.00000 0.00000 0.00000 2.13131 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 -0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 -0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07692 A61 2.10760 0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13316 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D4 3.12272 -0.00000 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-2.58405 D41 2.44632 0.00000 0.00000 -0.00001 -0.00001 2.44631 D42 -0.10411 0.00000 0.00000 -0.00001 -0.00001 -0.10412 D43 0.07995 -0.00000 0.00000 0.00000 0.00000 0.07995 D44 2.67474 -0.00000 0.00000 0.00000 0.00000 2.67474 D45 -2.39598 -0.00000 0.00000 0.00000 0.00000 -2.39598 D46 0.19881 -0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88748 0.00000 0.00000 0.00000 0.00000 -2.88748 D48 0.27080 -0.00000 0.00000 0.00000 0.00000 0.27080 D49 -0.26608 0.00000 0.00000 0.00000 0.00000 -0.26608 D50 2.89220 -0.00000 0.00000 0.00000 0.00000 2.89220 D51 2.29320 0.00000 0.00000 0.00000 0.00000 2.29320 D52 -0.83171 0.00000 0.00000 0.00000 0.00000 -0.83171 D53 0.04288 -0.00000 0.00000 -0.00001 -0.00001 0.04287 D54 3.07869 -0.00000 0.00000 -0.00000 -0.00000 3.07869 D55 -2.52964 -0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 -0.00000 0.00000 -0.00000 -0.00000 0.50617 D57 1.20082 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04655 -0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22920 -0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 -0.00000 0.00000 -0.00000 -0.00000 -2.56899 D61 2.28200 -0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48988 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69895 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00001 0.00001 2.78065 D74 -0.25188 -0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06330 -0.00000 0.00000 -0.00003 -0.00003 -0.06333 D76 3.06190 -0.00000 0.00000 -0.00003 -0.00003 3.06187 D77 1.27090 -0.00000 0.00000 -0.00003 -0.00003 1.27087 D78 -1.88709 -0.00000 0.00000 -0.00002 -0.00002 -1.88711 D79 -2.67958 -0.00000 0.00000 -0.00003 -0.00003 -2.67961 D80 0.44561 -0.00000 0.00000 -0.00003 -0.00003 0.44559 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 0.00000 0.00000 -0.00000 -0.00000 -3.12180 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95351 -0.00000 0.00000 -0.00003 -0.00003 -2.95354 D86 0.18849 -0.00000 0.00000 -0.00003 -0.00003 0.18846 D87 0.19842 -0.00000 0.00000 -0.00003 -0.00003 0.19839 D88 -2.94277 -0.00000 0.00000 -0.00002 -0.00002 -2.94280 D89 -3.13237 -0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02158 -0.00000 0.00000 -0.00000 -0.00000 0.02158 D91 0.00882 0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12042 -0.00000 0.00000 -0.00000 -0.00000 -3.12042 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13582 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 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 0.000034 0.000004 NO Predicted change in Energy=-1.662041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707976 5.250799 7.303161 2 9 0 -1.091598 8.017362 3.885031 3 9 0 3.926274 9.708401 4.030382 4 8 0 3.114457 5.636649 4.849361 5 1 0 3.289091 5.419101 3.912034 6 7 0 5.231405 7.470082 0.931333 7 7 0 4.367701 6.040628 2.442270 8 7 0 4.965588 7.083348 3.067032 9 7 0 2.060489 7.508370 8.471421 10 7 0 -0.517256 9.401888 15.385981 11 6 0 4.551082 6.321892 1.164648 12 6 0 5.469520 7.922574 2.151325 13 6 0 4.957394 7.164408 4.517693 14 6 0 3.556720 6.923857 5.050526 15 6 0 2.444177 8.031705 4.946849 16 6 0 1.085407 7.559499 4.605662 17 6 0 0.142462 8.435530 4.209563 18 6 0 0.383008 9.854953 4.363803 19 6 0 1.671962 10.260649 4.334194 20 6 0 2.684624 9.396679 4.460425 21 6 0 3.107229 7.546363 6.302335 22 6 0 2.326199 6.878759 7.363687 23 6 0 1.051613 5.472494 8.871384 24 6 0 1.337698 6.723975 9.342312 25 6 0 0.940408 7.282710 10.649338 26 6 0 0.404688 6.470894 11.657022 27 6 0 0.025931 7.010887 12.875441 28 6 0 0.185315 8.382401 13.105164 29 6 0 0.726004 9.203125 12.109414 30 6 0 1.099163 8.652035 10.893613 31 6 0 -0.203211 8.946334 14.366597 32 1 0 4.181183 5.675167 0.382471 33 1 0 5.988394 8.832264 2.413402 34 1 0 0.853054 6.506280 4.692588 35 1 0 -0.451662 10.488690 4.658337 36 1 0 3.749238 8.320887 6.709076 37 1 0 0.490757 4.681489 9.347133 38 1 0 0.289662 5.404159 11.500283 39 1 0 -0.386614 6.375194 13.650445 40 1 0 0.850053 10.264883 12.289598 41 1 0 1.518335 9.281346 10.117821 42 1 0 5.348562 8.135768 4.806517 43 1 0 5.602517 6.381521 4.924329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212974 0.000000 3 F 5.958368 5.297148 0.000000 4 O 2.854505 4.928349 4.231895 0.000000 5 H 3.745396 5.093341 4.337984 0.977960 0.000000 6 N 7.611831 7.000301 4.039498 4.816004 4.106542 7 N 5.596984 5.982723 4.021134 2.743704 1.926110 8 N 5.649341 6.183122 2.983139 2.948953 2.508862 9 N 2.566267 5.588354 5.295669 4.211117 5.163576 10 N 9.354955 11.598217 12.197891 11.763789 12.728014 11 C 6.849221 6.489602 4.480096 4.013796 3.155278 12 C 6.915852 6.786972 3.016893 4.248667 3.757890 13 C 4.688224 6.141506 2.787936 2.416706 2.489207 14 C 3.360259 4.915383 2.988470 1.375851 1.905801 15 C 3.718553 3.691797 2.418229 2.488990 2.934352 16 C 3.604745 2.338439 3.608220 2.806027 3.149388 17 C 4.707833 1.342792 3.996190 4.132291 4.369055 18 C 5.620818 2.404251 3.561935 5.048828 5.322236 19 C 5.823629 3.587666 2.340769 4.871095 5.121905 20 C 5.120870 4.061212 1.350482 3.804452 4.060448 21 C 2.868654 4.867787 3.241453 2.399623 3.204974 22 C 1.742446 5.007874 4.655968 2.913077 3.869324 23 C 1.714434 5.994450 7.045700 4.523156 5.440984 24 C 2.542733 6.111975 6.619979 4.952348 5.915957 25 C 3.989326 7.101029 7.655713 6.409035 7.374321 26 C 4.705667 8.064384 9.002703 7.374487 8.331320 27 C 6.080912 9.115335 10.036150 8.708931 9.670815 28 C 6.766732 9.315289 9.904782 9.180267 10.145354 29 C 6.299621 8.505892 8.704470 8.434028 9.385377 30 C 4.983012 7.370378 7.497493 7.048897 7.999381 31 C 8.197668 10.560088 11.156645 10.608427 11.573048 32 H 7.361575 6.749520 5.444190 4.592657 3.649550 33 H 7.420149 7.277090 2.763074 4.940179 4.602370 34 H 3.020300 2.591754 4.487402 2.427916 2.779478 35 H 6.252571 2.667393 4.491046 6.024616 6.344362 36 H 3.734318 5.612580 3.021910 3.326653 4.056543 37 H 2.446131 6.592909 8.083344 5.293966 6.157519 38 H 4.432941 8.168769 9.356862 7.229681 8.159554 39 H 6.777875 9.927590 11.056984 9.500633 10.452827 40 H 7.123315 8.913928 8.831050 9.050149 9.980685 41 H 4.919714 6.874378 6.560294 6.602127 7.520924 42 H 5.273532 6.506829 2.257978 3.352410 3.524457 43 H 4.701577 6.969024 3.831066 2.598249 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179798 6.620284 6.150419 0.000000 10 N 15.675326 14.237294 13.681875 7.618486 0.000000 11 C 1.354849 1.321005 2.090621 7.810231 15.408463 12 C 1.322811 2.200085 1.340435 7.192820 14.600890 13 C 3.609779 2.432694 1.452947 4.913484 12.373269 14 C 4.480032 2.870677 2.438154 3.779270 11.382423 15 C 4.920206 3.733262 3.284905 3.583811 10.937229 16 C 5.540577 4.214343 4.201179 3.987166 11.053425 17 C 6.129945 5.168320 5.137734 4.764649 11.237499 18 C 6.401282 5.841160 5.510304 5.019254 11.068159 19 C 5.660067 5.353033 4.748569 4.984239 11.299210 20 C 4.759450 4.262485 3.534945 4.476979 11.385071 21 C 5.776298 4.330835 3.759663 2.408742 9.954521 22 C 7.082730 5.393565 5.046729 1.301571 8.877422 23 C 9.192684 7.256220 7.183630 2.307075 7.767977 24 C 9.298505 7.566932 7.257401 1.377009 6.865713 25 C 10.624848 8.980260 8.586802 2.459436 5.389943 26 C 11.804066 10.040033 9.744990 3.737123 4.831754 27 C 13.037236 11.342108 10.982273 4.876711 3.509238 28 C 13.209751 11.690747 11.193866 5.074621 2.595205 29 C 12.175861 10.803565 10.209417 4.229426 3.510141 30 C 10.849860 9.430164 8.869351 2.845898 4.832852 31 C 14.567797 13.096792 12.564528 6.476510 1.159869 32 H 2.150799 2.100267 3.131315 8.560904 16.157633 33 H 2.150605 3.228112 2.128866 7.340348 14.523627 34 H 5.852001 4.199227 4.459638 4.091657 11.162928 35 H 7.436383 6.922606 6.593572 5.452781 10.782754 36 H 6.025198 4.877265 4.034289 2.572531 9.729348 37 H 10.053640 8.034618 8.076676 3.349953 7.730844 38 H 11.848695 9.954050 9.787935 4.091154 5.633081 39 H 13.947643 12.179436 11.880917 5.839067 3.491422 40 H 12.490690 11.277768 10.588460 4.862303 3.493120 41 H 10.072692 8.805409 8.150359 2.479517 5.649042 42 H 3.933690 3.307774 2.068832 4.963524 12.162892 43 H 4.155323 2.793133 2.085136 5.137861 12.490813 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056004 3.614084 1.517783 0.000000 15 C 4.654842 4.120627 2.693073 1.573477 0.000000 16 C 5.038170 5.037464 3.893087 2.590238 1.478392 17 C 5.759766 5.733848 4.989416 3.827471 2.450419 18 C 6.331663 5.873819 5.309211 4.374399 2.812933 19 C 5.818003 4.965175 4.518235 3.898670 2.437181 20 C 4.878537 3.906479 3.186189 2.687680 1.468869 21 C 5.475388 4.790912 2.598836 1.468531 1.585099 22 C 6.609712 6.175656 3.886446 2.620482 2.680356 23 C 8.506558 8.407139 6.088704 4.793847 4.887819 24 C 8.795550 8.379671 6.047572 4.835642 4.717473 25 C 10.194090 9.650829 7.331251 6.190360 5.944804 26 C 11.282938 10.868218 8.495770 7.333912 7.184850 27 C 12.573558 12.061115 9.705402 8.585064 8.351799 28 C 12.879500 12.170491 9.899540 8.852735 8.472517 29 C 11.946574 11.104247 8.927220 7.939516 7.458330 30 C 10.582914 9.801007 7.599430 6.570225 6.128448 31 C 14.275240 13.507066 11.260907 10.247765 9.827353 32 H 1.080222 3.136796 4.463228 4.872363 5.422546 33 H 3.150749 1.079561 2.876238 4.063186 4.429528 34 H 5.114271 5.456708 4.160448 2.759039 2.218838 35 H 7.388878 6.923182 6.350474 5.378566 3.808661 36 H 5.948077 4.887854 2.756673 2.177050 2.211845 37 H 9.280637 9.331257 7.031302 5.734908 5.865347 38 H 11.217276 10.980727 8.581536 7.387998 7.381967 39 H 13.426795 12.996864 10.610770 9.476789 9.301075 40 H 12.369692 11.384659 9.321250 8.419778 7.838640 41 H 9.905313 8.995731 6.904345 5.948970 5.399790 42 H 4.146002 2.666483 1.086265 2.176917 2.909635 43 H 3.904391 3.175229 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777401 2.384525 1.351617 0.000000 20 C 2.440045 2.729345 2.348784 1.337110 0.000000 21 C 2.639439 3.736329 4.063111 3.647043 2.644787 22 C 3.099947 4.140137 4.651131 4.587268 3.859705 23 C 4.749012 5.598099 6.322283 6.625508 6.125562 24 C 4.816389 5.541039 5.958187 6.140117 5.726288 25 C 6.051748 6.590630 6.814328 7.020280 6.768589 26 C 7.167295 7.706698 8.040110 8.342184 8.096254 27 C 8.355400 8.782973 8.981324 9.285648 9.141834 28 C 8.586551 8.895862 8.866728 9.092185 9.055761 29 C 7.690057 7.958478 7.780554 7.903622 7.898145 30 C 6.382175 6.755640 6.678196 6.778032 6.667390 31 C 9.942822 10.175743 10.061070 10.290423 10.328342 32 H 5.565059 6.211079 6.909975 6.552782 5.720057 33 H 5.519531 6.128500 6.022484 4.935718 3.927310 34 H 1.082042 2.111933 3.397448 3.859319 3.429716 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478514 4.389708 4.380088 3.703757 2.710565 37 H 5.578359 6.372500 7.184004 7.592880 7.136244 38 H 7.267359 7.897181 8.411161 8.766360 8.440122 39 H 9.239996 9.677560 9.946998 10.301798 10.149796 40 H 8.149685 8.314696 7.950119 7.997749 8.087977 41 H 5.791034 6.125025 5.892937 5.867961 5.777513 42 H 4.306614 5.248780 5.273360 4.272657 2.967532 43 H 4.679046 5.877248 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612342 2.217217 1.367415 0.000000 25 C 4.864263 3.588746 2.539758 1.475920 0.000000 26 C 6.093687 4.721365 3.029042 2.508474 1.400524 27 C 7.279206 5.973953 4.410346 3.779689 2.421919 28 C 7.450840 6.309428 5.209887 4.270529 2.794739 29 C 6.491322 5.521343 4.950603 3.765264 2.421939 30 C 5.131732 4.136485 3.768442 2.486132 1.399973 31 C 8.829001 7.727454 6.621142 5.705850 4.230074 32 H 6.300758 7.323044 9.049692 9.458549 10.885558 33 H 5.007839 6.460122 8.795759 8.607185 9.783349 34 H 2.958777 3.073054 4.309347 4.679979 6.007773 35 H 4.901604 5.297833 6.720999 6.270128 6.936012 36 H 1.085128 2.129152 4.479520 3.911468 4.949040 37 H 4.931958 3.482944 1.080086 2.211127 2.943514 38 H 6.288591 4.840801 2.737947 2.738089 2.162529 39 H 8.220298 6.865586 5.071764 4.653484 3.404588 40 H 6.952158 6.157064 5.889975 4.632744 3.404698 41 H 4.482486 3.743036 4.034698 2.678468 2.147337 42 H 2.758341 4.153777 6.486905 6.217204 7.368723 43 H 3.079322 4.114848 6.092315 6.150166 7.437952 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408132 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386045 0.000000 31 C 3.720100 2.453979 1.435336 2.454436 3.720808 32 H 11.916820 13.233464 13.607461 12.724227 11.350978 33 H 11.054336 12.178777 12.173408 11.038248 9.790354 34 H 6.978941 8.240014 8.645064 7.892935 6.566395 35 H 8.115271 8.935547 8.728750 7.652328 6.682591 36 H 6.252252 7.321418 7.322245 6.251555 4.964162 37 H 2.923178 4.253365 5.283261 5.303841 4.304300 38 H 1.084307 2.131240 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872060 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610639 9.731561 9.776885 8.708593 7.441550 43 H 8.506149 9.732142 10.013774 9.130569 7.814589 31 32 33 34 35 31 C 0.000000 32 H 15.015966 0.000000 33 H 13.462089 4.166288 0.000000 34 H 10.032747 5.508566 6.080839 0.000000 35 H 9.833154 7.931978 7.018390 4.190830 0.000000 36 H 8.640062 6.871124 4.871154 3.968237 5.152908 37 H 6.623105 9.745348 9.773922 5.012575 7.523068 38 H 4.583196 11.782323 11.260499 6.919306 8.556532 39 H 2.675309 14.049696 13.151010 9.044179 9.888534 40 H 2.676166 13.188691 11.224713 8.475946 7.744720 41 H 4.596527 10.717850 8.918585 6.129987 5.928282 42 H 11.084869 5.195144 2.573226 4.783075 6.261054 43 H 11.377222 4.811195 3.529843 4.756750 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551780 0.000000 38 H 6.590268 2.280077 0.000000 39 H 8.311053 4.707113 2.454273 0.000000 40 H 6.582295 6.321509 4.956177 4.302434 0.000000 41 H 4.185564 4.775831 4.295744 4.955198 2.475997 42 H 2.492356 7.493163 8.823868 10.686764 8.987002 43 H 3.221973 6.970035 8.510279 10.583707 9.587158 41 42 43 41 H 0.000000 42 H 6.647776 0.000000 43 H 7.215393 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252915 0.0642909 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3130125478 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2788816119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1311. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2859 1718. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1311. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1952 1829. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001769 -0.000000347 0.000000158 2 9 -0.000000087 -0.000002455 -0.000000172 3 9 -0.000001383 0.000001122 -0.000000114 4 8 0.000001573 0.000000716 0.000000092 5 1 0.000001727 0.000000660 0.000000205 6 7 0.000000299 0.000002004 0.000000241 7 7 0.000001404 0.000001321 0.000000110 8 7 0.000000457 0.000001897 0.000000174 9 7 -0.000000076 0.000000024 -0.000000144 10 7 -0.000001729 -0.000001506 -0.000000186 11 6 0.000001168 0.000001305 0.000000194 12 6 0.000000161 0.000002165 0.000000123 13 6 0.000000469 0.000001991 0.000000181 14 6 0.000000221 0.000000458 0.000000179 15 6 -0.000000045 0.000000400 0.000000111 16 6 0.000000080 -0.000000889 -0.000000070 17 6 -0.000000591 -0.000001760 -0.000000191 18 6 -0.000001398 -0.000001203 -0.000000213 19 6 -0.000001890 -0.000000643 -0.000000181 20 6 -0.000001208 0.000000309 -0.000000004 21 6 0.000000377 0.000000740 -0.000000093 22 6 0.000000294 0.000000225 0.000000025 23 6 0.000001427 -0.000000711 0.000000052 24 6 0.000000452 -0.000000535 0.000000026 25 6 0.000000043 -0.000000723 -0.000000039 26 6 0.000000557 -0.000001025 -0.000000021 27 6 0.000000148 -0.000001223 -0.000000047 28 6 -0.000000874 -0.000001127 -0.000000116 29 6 -0.000001463 -0.000000768 -0.000000169 30 6 -0.000000971 -0.000000529 -0.000000066 31 6 -0.000001356 -0.000001353 -0.000000303 32 1 0.000001699 0.000001121 0.000000202 33 1 -0.000000666 0.000002515 0.000000144 34 1 0.000000895 -0.000001073 -0.000000008 35 1 -0.000001986 -0.000002021 -0.000000243 36 1 -0.000000478 0.000001068 0.000000101 37 1 0.000001982 -0.000001075 0.000000083 38 1 0.000001380 -0.000001125 0.000000035 39 1 0.000000573 -0.000001500 -0.000000063 40 1 -0.000002229 -0.000000682 -0.000000212 41 1 -0.000001410 -0.000000300 -0.000000126 42 1 -0.000000280 0.000002156 0.000000132 43 1 0.000000964 0.000002378 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002515 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000058 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= 4.27D-11 DEPred=-1.66D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-8.86893740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685472D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78909 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79410 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27741 -0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 -0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 0.00000 0.00000 -0.00000 -0.00000 1.87611 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A26 2.02658 -0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07603 -0.00000 0.00000 -0.00001 -0.00001 2.07602 A30 2.09352 0.00000 0.00000 0.00001 0.00001 2.09353 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 -0.00000 -0.00000 2.08256 A33 2.10188 -0.00000 0.00000 0.00000 0.00000 2.10188 A34 2.10833 0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 -0.00000 0.00000 -0.00000 -0.00000 2.07570 A36 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03795 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12496 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 -0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13131 0.00000 0.00000 -0.00001 -0.00001 2.13130 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 -0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07692 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 0.00000 0.00000 -0.00000 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1.21645 D23 2.27306 0.00000 0.00000 -0.00001 -0.00001 2.27305 D24 0.12056 0.00000 0.00000 -0.00001 -0.00001 0.12055 D25 -1.95257 0.00000 0.00000 -0.00001 -0.00001 -1.95258 D26 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D27 -3.13095 0.00000 0.00000 0.00001 0.00001 -3.13094 D28 -0.00265 -0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 -0.00000 0.00000 0.00000 0.00000 -3.13512 D30 1.17441 0.00000 0.00000 -0.00001 -0.00001 1.17440 D31 -1.31615 -0.00000 0.00000 -0.00001 -0.00001 -1.31616 D32 -2.62172 0.00000 0.00000 -0.00001 -0.00001 -2.62173 D33 -2.99868 0.00000 0.00000 -0.00001 -0.00001 -2.99869 D34 0.79394 -0.00000 0.00000 -0.00001 -0.00001 0.79393 D35 -0.51163 0.00000 0.00000 -0.00000 -0.00000 -0.51163 D36 -0.90097 0.00000 0.00000 -0.00001 -0.00001 -0.90097 D37 2.89166 -0.00000 0.00000 -0.00001 -0.00001 2.89165 D38 1.58609 0.00000 0.00000 -0.00000 -0.00000 1.58608 D39 -0.03362 0.00000 0.00000 0.00001 0.00001 -0.03362 D40 -2.58405 0.00000 0.00000 0.00001 0.00001 -2.58404 D41 2.44631 0.00000 0.00000 0.00001 0.00001 2.44632 D42 -0.10412 0.00000 0.00000 0.00001 0.00001 -0.10411 D43 0.07995 0.00000 0.00000 -0.00001 -0.00001 0.07995 D44 2.67474 0.00000 0.00000 -0.00001 -0.00001 2.67474 D45 -2.39598 0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 0.00000 0.00000 -0.00001 -0.00001 0.19881 D47 -2.88748 -0.00000 0.00000 0.00000 0.00000 -2.88747 D48 0.27080 -0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26608 -0.00000 0.00000 -0.00000 -0.00000 -0.26608 D50 2.89220 0.00000 0.00000 0.00000 0.00000 2.89220 D51 2.29320 0.00000 0.00000 0.00000 0.00000 2.29320 D52 -0.83171 0.00000 0.00000 0.00000 0.00000 -0.83170 D53 0.04287 0.00000 0.00000 0.00000 0.00000 0.04287 D54 3.07869 -0.00000 0.00000 -0.00000 -0.00000 3.07868 D55 -2.52965 0.00000 0.00000 0.00001 0.00001 -2.52964 D56 0.50617 0.00000 0.00000 0.00000 0.00000 0.50617 D57 1.20081 0.00000 0.00000 0.00001 0.00001 1.20081 D58 -2.04656 0.00000 0.00000 0.00000 0.00000 -2.04656 D59 -0.22920 0.00000 0.00000 -0.00000 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-1.88711 0.00000 0.00000 0.00005 0.00005 -1.88706 D79 -2.67961 0.00000 0.00000 0.00007 0.00007 -2.67955 D80 0.44559 0.00000 0.00000 0.00005 0.00005 0.44564 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12180 -0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95354 0.00000 0.00000 0.00006 0.00006 -2.95348 D86 0.18846 0.00000 0.00000 0.00005 0.00005 0.18851 D87 0.19839 0.00000 0.00000 0.00006 0.00006 0.19845 D88 -2.94280 0.00000 0.00000 0.00005 0.00005 -2.94274 D89 -3.13237 -0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00882 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12042 0.00000 0.00000 0.00001 0.00001 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13582 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000387 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-5.334206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708052 5.250765 7.303186 2 9 0 -1.091594 8.017448 3.885130 3 9 0 3.926312 9.708387 4.030381 4 8 0 3.114436 5.636645 4.849341 5 1 0 3.289062 5.419102 3.912011 6 7 0 5.231364 7.470074 0.931306 7 7 0 4.367670 6.040614 2.442243 8 7 0 4.965572 7.083326 3.067006 9 7 0 2.060501 7.508363 8.471415 10 7 0 -0.517358 9.401908 15.385926 11 6 0 4.551036 6.321887 1.164621 12 6 0 5.469499 7.922554 2.151298 13 6 0 4.957398 7.164373 4.517667 14 6 0 3.556726 6.923840 5.050517 15 6 0 2.444204 8.031714 4.946874 16 6 0 1.085417 7.559537 4.605712 17 6 0 0.142481 8.435589 4.209640 18 6 0 0.383057 9.855007 4.363887 19 6 0 1.672018 10.260676 4.334252 20 6 0 2.684667 9.396687 4.460455 21 6 0 3.107269 7.546341 6.302341 22 6 0 2.326235 6.878741 7.363693 23 6 0 1.051673 5.472466 8.871401 24 6 0 1.337722 6.723962 9.342312 25 6 0 0.940407 7.282705 10.649326 26 6 0 0.404761 6.470878 11.657040 27 6 0 0.025978 7.010877 12.875448 28 6 0 0.185260 8.382410 13.105129 29 6 0 0.725877 9.203146 12.109350 30 6 0 1.099063 8.652049 10.893561 31 6 0 -0.203293 8.946350 14.366551 32 1 0 4.181122 5.675171 0.382444 33 1 0 5.988384 8.832238 2.413376 34 1 0 0.853047 6.506322 4.692636 35 1 0 -0.451593 10.488757 4.658445 36 1 0 3.749303 8.320844 6.709083 37 1 0 0.490829 4.681457 9.347157 38 1 0 0.289817 5.404129 11.500334 39 1 0 -0.386509 6.375175 13.650477 40 1 0 0.849849 10.264918 12.289502 41 1 0 1.518180 9.281368 10.117745 42 1 0 5.348586 8.135724 4.806495 43 1 0 5.602513 6.381472 4.924288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213027 0.000000 3 F 5.958383 5.297146 0.000000 4 O 2.854501 4.928348 4.231894 0.000000 5 H 3.745397 5.093356 4.337980 0.977960 0.000000 6 N 7.611827 7.000321 4.039489 4.815999 4.106535 7 N 5.596981 5.982755 4.021137 2.743703 1.926108 8 N 5.649331 6.183136 2.983136 2.948950 2.508857 9 N 2.566267 5.588280 5.295672 4.211119 5.163578 10 N 9.354952 11.598051 12.197891 11.763791 12.728013 11 C 6.849222 6.489636 4.480094 4.013794 3.155274 12 C 6.915843 6.786982 3.016882 4.248663 3.757884 13 C 4.688204 6.141510 2.787937 2.416706 2.489204 14 C 3.360252 4.915383 2.988474 1.375851 1.905801 15 C 3.718576 3.691798 2.418230 2.488992 2.934361 16 C 3.604784 2.338439 3.608220 2.806027 3.149402 17 C 4.707881 1.342792 3.996190 4.132291 4.369068 18 C 5.620866 2.404252 3.561935 5.048829 5.322247 19 C 5.823665 3.587665 2.340769 4.871094 5.121910 20 C 5.120895 4.061213 1.350483 3.804452 4.060452 21 C 2.868653 4.867782 3.241463 2.399625 3.204976 22 C 1.742446 5.007854 4.655977 2.913079 3.869327 23 C 1.714434 5.994449 7.045712 4.523153 5.440984 24 C 2.542733 6.111915 6.619985 4.952349 5.915957 25 C 3.989325 7.100931 7.655717 6.409036 7.374321 26 C 4.705666 8.064337 9.002707 7.374487 8.331321 27 C 6.080911 9.115260 10.036154 8.708931 9.670815 28 C 6.766730 9.315145 9.904784 9.180268 10.145353 29 C 6.299619 8.505696 8.704470 8.434031 9.385375 30 C 4.983011 7.370196 7.497494 7.048899 7.999380 31 C 8.197665 10.559930 11.156646 10.608429 11.573047 32 H 7.361580 6.749564 5.444191 4.592655 3.649546 33 H 7.420137 7.277090 2.763057 4.940174 4.602363 34 H 3.020335 2.591756 4.487401 2.427916 2.779495 35 H 6.252622 2.667394 4.491046 6.024617 6.344374 36 H 3.734308 5.612579 3.021929 3.326654 4.056543 37 H 2.446132 6.592923 8.083358 5.293963 6.157519 38 H 4.432941 8.168785 9.356866 7.229678 8.159555 39 H 6.777875 9.927547 11.056988 9.500633 10.452828 40 H 7.123313 8.913685 8.831049 9.050153 9.980684 41 H 4.919711 6.874148 6.560293 6.602130 7.520921 42 H 5.273513 6.506828 2.257982 3.352411 3.524454 43 H 4.701541 6.969027 3.831068 2.598252 2.702391 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179797 6.620289 6.150425 0.000000 10 N 15.675326 14.237301 13.681891 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810232 15.408461 12 C 1.322811 2.200085 1.340435 7.192822 14.600902 13 C 3.609778 2.432694 1.452947 4.913497 12.373301 14 C 4.480032 2.870682 2.438155 3.779272 11.382428 15 C 4.920212 3.733280 3.284911 3.583785 10.937189 16 C 5.540590 4.214369 4.201190 3.987112 11.053336 17 C 6.129962 5.168348 5.137747 4.764585 11.237372 18 C 6.401296 5.841185 5.510313 5.019197 11.068035 19 C 5.660074 5.353051 4.748575 4.984201 11.299131 20 C 4.759453 4.262500 3.534949 4.476958 11.385031 21 C 5.776298 4.330841 3.759663 2.408744 9.954525 22 C 7.082729 5.393569 5.046729 1.301571 8.877422 23 C 9.192680 7.256218 7.183626 2.307075 7.767973 24 C 9.298503 7.566935 7.257403 1.377010 6.865712 25 C 10.624845 8.980264 8.586809 2.459437 5.389943 26 C 11.804062 10.040033 9.744987 3.737119 4.831753 27 C 13.037233 11.342110 10.982275 4.876708 3.509237 28 C 13.209749 11.690752 11.193878 5.074622 2.595205 29 C 12.175862 10.803574 10.209438 4.229431 3.510142 30 C 10.849861 9.430173 8.869371 2.845905 4.832852 31 C 14.567796 13.096798 12.564543 6.476511 1.159869 32 H 2.150799 2.100267 3.131316 8.560904 16.157623 33 H 2.150605 3.228113 2.128866 7.340350 14.523645 34 H 5.852015 4.199253 4.459649 4.091601 11.162835 35 H 7.436398 6.922631 6.593582 5.452716 10.782598 36 H 6.025199 4.877269 4.034289 2.572546 9.729374 37 H 10.053637 8.034615 8.076670 3.349953 7.730836 38 H 11.848686 9.954045 9.787921 4.091145 5.633081 39 H 13.947638 12.179436 11.880913 5.839063 3.491421 40 H 12.490694 11.277780 10.588491 4.862311 3.493120 41 H 10.072695 8.805419 8.150388 2.479529 5.649043 42 H 3.933690 3.307774 2.068831 4.963539 12.162931 43 H 4.155323 2.793129 2.085135 5.137883 12.490867 11 12 13 14 15 11 C 0.000000 12 C 2.092664 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056007 3.614084 1.517783 0.000000 15 C 4.654857 4.120628 2.693073 1.573478 0.000000 16 C 5.038194 5.037470 3.893089 2.590238 1.478393 17 C 5.759795 5.733856 4.989419 3.827471 2.450420 18 C 6.331689 5.873825 5.309213 4.374400 2.812933 19 C 5.818020 4.965175 4.518235 3.898671 2.437180 20 C 4.878550 3.906477 3.186189 2.687682 1.468869 21 C 5.475392 4.790911 2.598833 1.468531 1.585098 22 C 6.609714 6.175655 3.886446 2.620482 2.680350 23 C 8.506557 8.407134 6.088697 4.793843 4.887822 24 C 8.795549 8.379671 6.047579 4.835642 4.717456 25 C 10.194089 9.650832 7.331266 6.190361 5.944778 26 C 11.282937 10.868214 8.495769 7.333908 7.184836 27 C 12.573557 12.061114 9.705409 8.585062 8.351779 28 C 12.879498 12.170499 9.899566 8.852738 8.472481 29 C 11.946572 11.104263 8.927262 7.939525 7.458281 30 C 10.582913 9.801022 7.599470 6.570234 6.128401 31 C 14.275237 13.507077 11.260936 10.247769 9.827315 32 H 1.080222 3.136797 4.463228 4.872367 5.422565 33 H 3.150749 1.079561 2.876238 4.063183 4.429522 34 H 5.114297 5.456715 4.160449 2.759036 2.218837 35 H 7.388905 6.923187 6.350475 5.378567 3.808660 36 H 5.948081 4.887853 2.756668 2.177050 2.211846 37 H 9.280635 9.331251 7.031293 5.734904 5.865355 38 H 11.217274 10.980712 8.581515 7.387987 7.381966 39 H 13.426794 12.996858 10.610767 9.476784 9.301062 40 H 12.369691 11.384683 9.321306 8.419791 7.838581 41 H 9.905310 8.995753 6.904401 5.948983 5.399728 42 H 4.146002 2.666483 1.086265 2.176917 2.909632 43 H 3.904388 3.175231 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384524 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639434 3.736326 4.063111 3.647045 2.644791 22 C 3.099931 4.140122 4.651122 4.587264 3.859705 23 C 4.749011 5.598102 6.322293 6.625519 6.125572 24 C 4.816349 5.540991 5.958149 6.140094 5.726277 25 C 6.051689 6.590553 6.814259 7.020237 6.768567 26 C 7.167266 7.706663 8.040080 8.342166 8.096245 27 C 8.355356 8.782915 8.981272 9.285616 9.141818 28 C 8.586471 8.895750 8.866622 9.092118 9.055726 29 C 7.689948 7.958323 7.780402 7.903525 7.898096 30 C 6.382070 6.755494 6.678054 6.777941 6.667344 31 C 9.942736 10.175622 10.060952 10.290348 10.328304 32 H 5.565089 6.211117 6.910008 6.552805 5.720073 33 H 5.519528 6.128497 6.022478 4.935708 3.927299 34 H 1.082042 2.111934 3.397449 3.859317 3.429716 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478513 4.389710 4.380093 3.703766 2.710575 37 H 5.578367 6.372514 7.184025 7.592898 7.136258 38 H 7.267364 7.897194 8.411176 8.766371 8.440126 39 H 9.239970 9.677527 9.946970 10.301781 10.149786 40 H 8.149553 8.314504 7.949924 7.997623 8.087914 41 H 5.790898 6.124834 5.892746 5.867836 5.777450 42 H 4.306613 5.248779 5.273358 4.272655 2.967530 43 H 4.679047 5.877251 6.294618 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539757 1.475920 0.000000 26 C 6.093683 4.721361 3.029044 2.508473 1.400524 27 C 7.279204 5.973951 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794738 29 C 6.491331 5.521346 4.950599 3.765263 2.421938 30 C 5.131742 4.136489 3.768438 2.486132 1.399974 31 C 8.829005 7.727454 6.621139 5.705849 4.230073 32 H 6.300764 7.323048 9.049693 9.458548 10.885554 33 H 5.007834 6.460118 8.795753 8.607185 9.783353 34 H 2.958768 3.073031 4.309337 4.679931 6.007708 35 H 4.901603 5.297822 6.721011 6.270083 6.935928 36 H 1.085128 2.129155 4.479519 3.911477 4.949055 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288580 4.840793 2.737952 2.738087 2.162528 39 H 8.220293 6.865582 5.071766 4.653484 3.404588 40 H 6.952172 6.157070 5.889970 4.632744 3.404698 41 H 4.482503 3.743043 4.034692 2.678468 2.147337 42 H 2.758338 4.153778 6.486900 6.217213 7.368742 43 H 3.079317 4.114848 6.092302 6.150178 7.437979 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916819 13.233461 13.607453 12.724215 11.350968 33 H 11.054329 12.178776 12.173420 11.038272 9.790375 34 H 6.978907 8.239965 8.644980 7.892824 6.566288 35 H 8.115235 8.935483 8.728617 7.652138 6.682417 36 H 6.252249 7.321422 7.322267 6.251595 4.964204 37 H 2.923182 4.253366 5.283254 5.303831 4.304290 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610638 9.731569 9.776917 8.708646 7.441599 43 H 8.506150 9.732155 10.013818 9.130638 7.814653 31 32 33 34 35 31 C 0.000000 32 H 15.015957 0.000000 33 H 13.462105 4.166288 0.000000 34 H 10.032658 5.508598 6.080839 0.000000 35 H 9.833006 7.932015 7.018383 4.190829 0.000000 36 H 8.640086 6.871130 4.871150 3.968230 5.152912 37 H 6.623098 9.745349 9.773915 5.012574 7.523092 38 H 4.583196 11.782326 11.260479 6.919306 8.556552 39 H 2.675308 14.049696 13.151002 9.044147 9.888500 40 H 2.676166 13.188677 11.224748 8.475814 7.744474 41 H 4.596527 10.717836 8.918617 6.129852 5.928048 42 H 11.084906 5.195144 2.573225 4.783073 6.261051 43 H 11.377272 4.811191 3.529847 4.756751 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590247 2.280094 0.000000 39 H 8.311048 4.707118 2.454274 0.000000 40 H 6.582350 6.321497 4.956177 4.302434 0.000000 41 H 4.185629 4.775818 4.295743 4.955199 2.475998 42 H 2.492351 7.493155 8.823844 10.686761 8.987074 43 H 3.221963 6.970017 8.510248 10.583705 9.587249 41 42 43 41 H 0.000000 42 H 6.647848 0.000000 43 H 7.215482 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252933 0.0642913 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3140394020 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2799084405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000012 0.000023 -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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2288 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2877 1869. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001587 -0.000000309 0.000000071 2 9 -0.000000197 -0.000002528 -0.000000170 3 9 -0.000001441 0.000001107 0.000000080 4 8 0.000001464 0.000000450 0.000000166 5 1 0.000001695 0.000000649 0.000000147 6 7 0.000000485 0.000001860 -0.000000056 7 7 0.000001319 0.000001469 0.000000295 8 7 0.000000607 0.000001703 0.000000119 9 7 -0.000000019 0.000000002 0.000000095 10 7 -0.000001782 -0.000001482 -0.000000243 11 6 0.000001217 0.000001550 0.000000257 12 6 -0.000000158 0.000002041 0.000000249 13 6 0.000000403 0.000001825 0.000000124 14 6 0.000000797 0.000001323 0.000000054 15 6 -0.000000291 -0.000000114 -0.000000182 16 6 0.000000184 -0.000000867 -0.000000023 17 6 -0.000000444 -0.000001468 -0.000000134 18 6 -0.000001613 -0.000001568 -0.000000204 19 6 -0.000001623 -0.000000428 -0.000000118 20 6 -0.000001138 0.000000294 -0.000000162 21 6 -0.000000210 0.000000543 0.000000271 22 6 0.000000680 0.000000083 0.000000041 23 6 0.000001468 -0.000000662 0.000000036 24 6 0.000000526 -0.000000456 0.000000009 25 6 0.000000041 -0.000000634 -0.000000066 26 6 0.000000614 -0.000001018 -0.000000037 27 6 0.000000116 -0.000001145 -0.000000060 28 6 -0.000000925 -0.000001103 -0.000000146 29 6 -0.000001464 -0.000000815 -0.000000055 30 6 -0.000000984 -0.000000648 -0.000000149 31 6 -0.000001257 -0.000001382 -0.000000199 32 1 0.000001708 0.000001150 0.000000181 33 1 -0.000000675 0.000002553 0.000000105 34 1 0.000000882 -0.000001066 -0.000000014 35 1 -0.000001969 -0.000001965 -0.000000273 36 1 -0.000000541 0.000001184 -0.000000014 37 1 0.000001962 -0.000001102 0.000000034 38 1 0.000001318 -0.000001134 0.000000006 39 1 0.000000524 -0.000001499 -0.000000080 40 1 -0.000002191 -0.000000681 -0.000000206 41 1 -0.000001362 -0.000000294 -0.000000129 42 1 -0.000000292 0.000002220 0.000000139 43 1 0.000000980 0.000002363 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002553 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000042 Search for a local minimum. Step number 160 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -3.59D-11 DEPred=-5.33D-11 R= 6.73D-01 Trust test= 6.73D-01 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.55432350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685477D-03 Quartic linear search produced a step of -0.22457. Iteration 1 RMS(Cart)= 0.00001275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 -0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 -0.00000 0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 -0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 -0.00000 0.00000 0.00000 2.06530 R21 2.97344 -0.00000 -0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 -0.00000 0.00000 0.00000 2.04476 R28 2.73613 -0.00000 -0.00000 0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 0.00000 2.52677 R32 2.79154 -0.00000 -0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 -0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 0.00000 2.58404 R35 2.04107 0.00000 -0.00000 0.00000 0.00000 2.04107 R36 2.78908 -0.00000 0.00000 -0.00000 0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 -0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 -0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 0.00000 2.04836 R43 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 -0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 0.00000 -0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 -0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 -0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 -0.00000 -0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 0.00000 -0.00000 -0.00000 -0.00000 2.27741 A8 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 -0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 -0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92503 -0.00000 -0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 -0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 -0.00000 -0.00000 -0.00000 1.96135 A19 1.87611 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 -0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 -0.00000 0.00000 -0.00000 2.00623 A23 2.00737 -0.00000 -0.00000 -0.00000 -0.00000 2.00737 A24 2.11506 0.00000 0.00000 -0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 0.00000 0.00000 2.02658 A27 2.16561 -0.00000 -0.00000 0.00000 -0.00000 2.16561 A28 1.95071 0.00000 0.00000 -0.00000 0.00000 1.95071 A29 2.07602 -0.00000 0.00000 -0.00000 0.00000 2.07602 A30 2.09353 -0.00000 -0.00000 -0.00000 -0.00000 2.09353 A31 2.09862 -0.00000 -0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 0.00000 -0.00000 0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 -0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 -0.00000 0.00000 -0.00000 0.00000 2.08296 A37 2.03795 0.00000 0.00000 0.00000 0.00000 2.03795 A38 2.06252 0.00000 -0.00000 0.00000 0.00000 2.06252 A39 2.16806 -0.00000 -0.00000 -0.00000 -0.00000 2.16806 A40 2.12496 -0.00000 -0.00000 -0.00000 -0.00000 2.12495 A41 2.06060 -0.00000 -0.00000 0.00000 -0.00000 2.06060 A42 2.11427 0.00000 -0.00000 0.00000 0.00000 2.11427 A43 2.10335 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0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 -0.00000 0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 -0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 -0.00000 -0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 -0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 -0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 -0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00000 0.00001 3.13316 D3 -0.00817 0.00000 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-0.03362 D40 -2.58404 -0.00000 -0.00000 -0.00000 -0.00000 -2.58405 D41 2.44632 -0.00000 -0.00000 0.00000 -0.00000 2.44632 D42 -0.10411 -0.00000 -0.00000 -0.00000 -0.00000 -0.10411 D43 0.07995 -0.00000 0.00000 -0.00000 0.00000 0.07995 D44 2.67474 0.00000 0.00000 0.00000 0.00000 2.67474 D45 -2.39599 -0.00000 0.00000 -0.00000 0.00000 -2.39599 D46 0.19881 0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88747 0.00000 -0.00000 -0.00000 -0.00000 -2.88748 D48 0.27081 0.00000 -0.00000 -0.00000 -0.00000 0.27080 D49 -0.26608 -0.00000 0.00000 -0.00000 -0.00000 -0.26608 D50 2.89220 0.00000 -0.00000 -0.00000 -0.00000 2.89220 D51 2.29320 -0.00000 -0.00000 -0.00000 -0.00000 2.29320 D52 -0.83170 -0.00000 -0.00000 -0.00000 -0.00000 -0.83170 D53 0.04287 -0.00000 -0.00000 0.00000 0.00000 0.04287 D54 3.07868 0.00000 0.00000 0.00000 0.00000 3.07869 D55 -2.52964 -0.00000 -0.00000 -0.00000 -0.00000 -2.52965 D56 0.50617 -0.00000 -0.00000 0.00000 0.00000 0.50617 D57 1.20081 -0.00000 -0.00000 0.00000 -0.00000 1.20081 D58 -2.04656 0.00000 -0.00000 0.00000 0.00000 -2.04655 D59 -0.22920 0.00000 0.00000 0.00000 0.00000 -0.22920 D60 -2.56899 0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 -0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 0.00000 -0.00000 -0.00000 -0.00000 -0.05778 D63 3.13067 0.00000 -0.00000 0.00000 0.00000 3.13067 D64 -0.20537 0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02779 0.00000 0.00000 -0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 -0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 -0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 -0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 -0.00000 -0.00000 -0.00000 0.48988 D70 -2.47649 0.00000 -0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69896 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 0.00000 -0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06326 -0.00000 -0.00002 0.00000 -0.00001 -0.06328 D76 3.06193 0.00000 -0.00001 0.00000 -0.00001 3.06192 D77 1.27094 -0.00000 -0.00001 -0.00000 -0.00001 1.27092 D78 -1.88706 0.00000 -0.00001 0.00000 -0.00001 -1.88707 D79 -2.67955 -0.00000 -0.00001 -0.00000 -0.00002 -2.67956 D80 0.44564 0.00000 -0.00001 0.00000 -0.00001 0.44563 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12179 0.00000 -0.00000 0.00000 -0.00000 -3.12179 D84 0.00988 -0.00000 -0.00000 -0.00000 -0.00000 0.00988 D85 -2.95348 -0.00000 -0.00001 -0.00000 -0.00001 -2.95349 D86 0.18851 -0.00000 -0.00001 0.00000 -0.00001 0.18850 D87 0.19845 -0.00000 -0.00001 0.00000 -0.00001 0.19843 D88 -2.94274 0.00000 -0.00001 0.00000 -0.00001 -2.94275 D89 -3.13237 0.00000 -0.00000 0.00000 0.00000 -3.13237 D90 0.02158 0.00000 -0.00000 0.00000 -0.00000 0.02158 D91 0.00883 0.00000 -0.00000 0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13581 0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00152 -0.00000 -0.00000 -0.00000 -0.00000 0.00152 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 0.000013 0.000004 NO Predicted change in Energy=-4.693246D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708042 5.250770 7.303182 2 9 0 -1.091596 8.017431 3.885124 3 9 0 3.926305 9.708390 4.030381 4 8 0 3.114444 5.636644 4.849345 5 1 0 3.289068 5.419101 3.912015 6 7 0 5.231368 7.470077 0.931308 7 7 0 4.367672 6.040619 2.442245 8 7 0 4.965574 7.083331 3.067008 9 7 0 2.060505 7.508362 8.471417 10 7 0 -0.517351 9.401909 15.385929 11 6 0 4.551039 6.321891 1.164623 12 6 0 5.469502 7.922558 2.151300 13 6 0 4.957399 7.164380 4.517669 14 6 0 3.556728 6.923842 5.050519 15 6 0 2.444201 8.031710 4.946870 16 6 0 1.085416 7.559528 4.605706 17 6 0 0.142477 8.435577 4.209634 18 6 0 0.383048 9.854995 4.363881 19 6 0 1.672008 10.260670 4.334248 20 6 0 2.684660 9.396684 4.460451 21 6 0 3.107266 7.546343 6.302341 22 6 0 2.326234 6.878742 7.363693 23 6 0 1.051665 5.472470 8.871398 24 6 0 1.337722 6.723963 9.342312 25 6 0 0.940409 7.282706 10.649328 26 6 0 0.404744 6.470882 11.657035 27 6 0 0.025963 7.010881 12.875443 28 6 0 0.185266 8.382410 13.105132 29 6 0 0.725902 9.203143 12.109360 30 6 0 1.099086 8.652046 10.893570 31 6 0 -0.203285 8.946351 14.366554 32 1 0 4.181125 5.675174 0.382446 33 1 0 5.988387 8.832242 2.413378 34 1 0 0.853050 6.506312 4.692630 35 1 0 -0.451605 10.488743 4.658438 36 1 0 3.749295 8.320851 6.709081 37 1 0 0.490818 4.681463 9.347152 38 1 0 0.289783 5.404136 11.500322 39 1 0 -0.386539 6.375182 13.650466 40 1 0 0.849889 10.264912 12.289517 41 1 0 1.518216 9.281362 10.117760 42 1 0 5.348583 8.135733 4.806496 43 1 0 5.602517 6.381482 4.924291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213013 0.000000 3 F 5.958380 5.297147 0.000000 4 O 2.854501 4.928350 4.231895 0.000000 5 H 3.745396 5.093354 4.337981 0.977960 0.000000 6 N 7.611829 7.000321 4.039492 4.816001 4.106538 7 N 5.596981 5.982749 4.021134 2.743703 1.926108 8 N 5.649333 6.183135 2.983136 2.948951 2.508858 9 N 2.566267 5.588289 5.295671 4.211118 5.163577 10 N 9.354953 11.598063 12.197888 11.763790 12.728012 11 C 6.849221 6.489631 4.480093 4.013795 3.155275 12 C 6.915846 6.786984 3.016886 4.248665 3.757886 13 C 4.688209 6.141510 2.787937 2.416706 2.489205 14 C 3.360254 4.915383 2.988473 1.375851 1.905801 15 C 3.718570 3.691797 2.418230 2.488992 2.934358 16 C 3.604775 2.338439 3.608220 2.806028 3.149399 17 C 4.707868 1.342792 3.996190 4.132292 4.369066 18 C 5.620853 2.404252 3.561935 5.048830 5.322245 19 C 5.823656 3.587665 2.340769 4.871094 5.121909 20 C 5.120889 4.061213 1.350482 3.804452 4.060451 21 C 2.868653 4.867782 3.241461 2.399625 3.204976 22 C 1.742446 5.007856 4.655975 2.913078 3.869326 23 C 1.714434 5.994441 7.045709 4.523153 5.440983 24 C 2.542733 6.111919 6.619983 4.952348 5.915957 25 C 3.989326 7.100938 7.655715 6.409036 7.374321 26 C 4.705666 8.064332 9.002705 7.374487 8.331320 27 C 6.080911 9.115258 10.036151 8.708931 9.670815 28 C 6.766731 9.315156 9.904781 9.180268 10.145353 29 C 6.299619 8.505720 8.704467 8.434030 9.385375 30 C 4.983011 7.370220 7.497492 7.048898 7.999379 31 C 8.197666 10.559942 11.156643 10.608428 11.573047 32 H 7.361579 6.749556 5.444189 4.592655 3.649547 33 H 7.420140 7.277095 2.763063 4.940176 4.602365 34 H 3.020327 2.591755 4.487401 2.427917 2.779491 35 H 6.252608 2.667394 4.491046 6.024617 6.344372 36 H 3.734310 5.612577 3.021925 3.326654 4.056543 37 H 2.446132 6.592911 8.083354 5.293964 6.157518 38 H 4.432941 8.168768 9.356864 7.229679 8.159555 39 H 6.777875 9.927538 11.056985 9.500634 10.452828 40 H 7.123313 8.913718 8.831046 9.050151 9.980683 41 H 4.919711 6.874183 6.560291 6.602129 7.520920 42 H 5.273518 6.506829 2.257981 3.352411 3.524455 43 H 4.701550 6.969027 3.831068 2.598251 2.702392 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179798 6.620287 6.150424 0.000000 10 N 15.675326 14.237299 13.681889 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810231 15.408460 12 C 1.322811 2.200085 1.340435 7.192823 14.600901 13 C 3.609779 2.432694 1.452947 4.913496 12.373298 14 C 4.480033 2.870680 2.438155 3.779272 11.382427 15 C 4.920211 3.733273 3.284909 3.583790 10.937193 16 C 5.540589 4.214362 4.201188 3.987121 11.053345 17 C 6.129961 5.168342 5.137745 4.764593 11.237382 18 C 6.401297 5.841179 5.510312 5.019203 11.068042 19 C 5.660075 5.353046 4.748574 4.984205 11.299134 20 C 4.759453 4.262494 3.534948 4.476961 11.385033 21 C 5.776299 4.330839 3.759663 2.408743 9.954524 22 C 7.082730 5.393567 5.046729 1.301571 8.877422 23 C 9.192681 7.256218 7.183627 2.307075 7.767974 24 C 9.298504 7.566933 7.257403 1.377009 6.865712 25 C 10.624846 8.980262 8.586808 2.459437 5.389943 26 C 11.804064 10.040033 9.744990 3.737120 4.831753 27 C 13.037234 11.342110 10.982277 4.876709 3.509237 28 C 13.209750 11.690751 11.193877 5.074622 2.595205 29 C 12.175861 10.803571 10.209434 4.229430 3.510141 30 C 10.849861 9.430169 8.869367 2.845903 4.832852 31 C 14.567797 13.096796 12.564541 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560903 16.157622 33 H 2.150605 3.228113 2.128866 7.340351 14.523644 34 H 5.852013 4.199246 4.459647 4.091611 11.162846 35 H 7.436399 6.922625 6.593580 5.452722 10.782606 36 H 6.025200 4.877268 4.034289 2.572543 9.729370 37 H 10.053638 8.034615 8.076672 3.349953 7.730838 38 H 11.848690 9.954047 9.787927 4.091147 5.633081 39 H 13.947640 12.179436 11.880916 5.839064 3.491421 40 H 12.490692 11.277775 10.588484 4.862309 3.493120 41 H 10.072693 8.805415 8.150381 2.479526 5.649042 42 H 3.933690 3.307774 2.068831 4.963537 12.162927 43 H 4.155323 2.793131 2.085135 5.137881 12.490863 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056006 3.614084 1.517783 0.000000 15 C 4.654851 4.120628 2.693072 1.573477 0.000000 16 C 5.038188 5.037471 3.893089 2.590238 1.478392 17 C 5.759790 5.733858 4.989418 3.827471 2.450420 18 C 6.331684 5.873827 5.309213 4.374399 2.812933 19 C 5.818017 4.965178 4.518235 3.898670 2.437180 20 C 4.878546 3.906479 3.186189 2.687681 1.468869 21 C 5.475391 4.790912 2.598834 1.468531 1.585098 22 C 6.609713 6.175656 3.886447 2.620482 2.680352 23 C 8.506557 8.407136 6.088700 4.793844 4.887820 24 C 8.795548 8.379672 6.047579 4.835642 4.717458 25 C 10.194088 9.650833 7.331265 6.190361 5.944781 26 C 11.282937 10.868216 8.495772 7.333910 7.184837 27 C 12.573556 12.061116 9.705411 8.585064 8.351780 28 C 12.879497 12.170499 9.899563 8.852738 8.472485 29 C 11.946571 11.104260 8.927255 7.939523 7.458288 30 C 10.582911 9.801019 7.599463 6.570231 6.128408 31 C 14.275236 13.507076 11.260933 10.247769 9.827319 32 H 1.080222 3.136796 4.463228 4.872365 5.422558 33 H 3.150749 1.079561 2.876238 4.063184 4.429525 34 H 5.114291 5.456715 4.160450 2.759038 2.218838 35 H 7.388900 6.923190 6.350474 5.378566 3.808660 36 H 5.948080 4.887855 2.756670 2.177050 2.211846 37 H 9.280635 9.331253 7.031296 5.734905 5.865351 38 H 11.217275 10.980717 8.581523 7.387990 7.381964 39 H 13.426794 12.996861 10.610772 9.476786 9.301062 40 H 12.369689 11.384678 9.321296 8.419788 7.838590 41 H 9.905308 8.995748 6.904390 5.948980 5.399738 42 H 4.146002 2.666483 1.086265 2.176917 2.909632 43 H 3.904389 3.175230 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639435 3.736326 4.063110 3.647043 2.644790 22 C 3.099933 4.140123 4.651121 4.587263 3.859704 23 C 4.749008 5.598095 6.322285 6.625512 6.125568 24 C 4.816353 5.540994 5.958149 6.140094 5.726277 25 C 6.051695 6.590559 6.814262 7.020238 6.768568 26 C 7.167266 7.706659 8.040074 8.342162 8.096243 27 C 8.355357 8.782914 8.981268 9.285613 9.141817 28 C 8.586480 8.895759 8.866628 9.092121 9.055729 29 C 7.689963 7.958342 7.780418 7.903534 7.898101 30 C 6.382085 6.755513 6.678071 6.777951 6.667349 31 C 9.942745 10.175631 10.060959 10.290351 10.328306 32 H 5.565081 6.211109 6.910001 6.552799 5.720068 33 H 5.519531 6.128502 6.022483 4.935714 3.927304 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389708 4.380089 3.703761 2.710572 37 H 5.578361 6.372504 7.184013 7.592889 7.136253 38 H 7.267357 7.897181 8.411162 8.766361 8.440122 39 H 9.239968 9.677520 9.946961 10.301774 10.149784 40 H 8.149572 8.314530 7.949949 7.997638 8.087922 41 H 5.790920 6.124864 5.892774 5.867853 5.777459 42 H 4.306613 5.248779 5.273358 4.272654 2.967529 43 H 4.679048 5.877251 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864265 3.588745 2.539757 1.475920 0.000000 26 C 6.093684 4.721362 3.029043 2.508473 1.400524 27 C 7.279205 5.973951 4.410346 3.779689 2.421918 28 C 7.450843 6.309428 5.209885 4.270528 2.794739 29 C 6.491329 5.521346 4.950600 3.765263 2.421938 30 C 5.131740 4.136488 3.768439 2.486132 1.399973 31 C 8.829004 7.727454 6.621139 5.705849 4.230074 32 H 6.300762 7.323046 9.049691 9.458547 10.885553 33 H 5.007837 6.460120 8.795755 8.607187 9.783354 34 H 2.958770 3.073036 4.309336 4.679938 6.007717 35 H 4.901601 5.297820 6.721000 6.270082 6.935931 36 H 1.085128 2.129154 4.479519 3.911476 4.949053 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288583 4.840795 2.737951 2.738088 2.162528 39 H 8.220294 6.865583 5.071766 4.653484 3.404588 40 H 6.952169 6.157068 5.889970 4.632744 3.404698 41 H 4.482498 3.743042 4.034693 2.678468 2.147337 42 H 2.758339 4.153778 6.486902 6.217213 7.368740 43 H 3.079319 4.114849 6.092307 6.150178 7.437977 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916818 13.233460 13.607452 12.724215 11.350967 33 H 11.054333 12.178779 12.173420 11.038269 9.790373 34 H 6.978908 8.239969 8.644990 7.892841 6.566305 35 H 8.115226 8.935478 8.728624 7.652158 6.682437 36 H 6.252251 7.321423 7.322264 6.251588 4.964196 37 H 2.923181 4.253366 5.283255 5.303833 4.304292 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610642 9.731571 9.776914 8.708638 7.441591 43 H 8.506155 9.732159 10.013815 9.130628 7.814643 31 32 33 34 35 31 C 0.000000 32 H 15.015956 0.000000 33 H 13.462104 4.166288 0.000000 34 H 10.032668 5.508590 6.080841 0.000000 35 H 9.833014 7.932007 7.018389 4.190830 0.000000 36 H 8.640083 6.871128 4.871152 3.968232 5.152907 37 H 6.623100 9.745347 9.773918 5.012570 7.523078 38 H 4.583196 11.782325 11.260486 6.919301 8.556533 39 H 2.675308 14.049695 13.151007 9.044147 9.888487 40 H 2.676166 13.188676 11.224742 8.475835 7.744505 41 H 4.596527 10.717836 8.918611 6.129876 5.928082 42 H 11.084902 5.195144 2.573225 4.783073 6.261050 43 H 11.377268 4.811193 3.529845 4.756751 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590253 2.280091 0.000000 39 H 8.311051 4.707117 2.454274 0.000000 40 H 6.582339 6.321499 4.956177 4.302434 0.000000 41 H 4.185616 4.775820 4.295743 4.955198 2.475998 42 H 2.492353 7.493158 8.823853 10.686766 8.987061 43 H 3.221966 6.970024 8.510261 10.583712 9.587235 41 42 43 41 H 0.000000 42 H 6.647834 0.000000 43 H 7.215465 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252932 0.0642912 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3141335717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2800026088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000009 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1871 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1803 1311. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001714 -0.000000376 0.000000113 2 9 -0.000000132 -0.000002490 -0.000000168 3 9 -0.000001372 0.000001106 -0.000000061 4 8 0.000001482 0.000000530 0.000000149 5 1 0.000001699 0.000000676 0.000000165 6 7 0.000000361 0.000001911 0.000000167 7 7 0.000001334 0.000001369 0.000000197 8 7 0.000000580 0.000001797 0.000000147 9 7 -0.000000128 0.000000027 0.000000028 10 7 -0.000001716 -0.000001539 -0.000000291 11 6 0.000001210 0.000001420 0.000000163 12 6 -0.000000018 0.000002184 0.000000172 13 6 0.000000459 0.000001874 0.000000155 14 6 0.000000660 0.000001012 0.000000098 15 6 -0.000000287 -0.000000006 -0.000000029 16 6 0.000000148 -0.000000911 -0.000000070 17 6 -0.000000509 -0.000001544 -0.000000166 18 6 -0.000001494 -0.000001440 -0.000000204 19 6 -0.000001865 -0.000000443 -0.000000186 20 6 -0.000001130 0.000000316 0.000000018 21 6 0.000000066 0.000000631 0.000000063 22 6 0.000000444 0.000000143 0.000000056 23 6 0.000001417 -0.000000678 0.000000062 24 6 0.000000550 -0.000000445 -0.000000027 25 6 0.000000020 -0.000000711 -0.000000040 26 6 0.000000612 -0.000001026 -0.000000058 27 6 0.000000143 -0.000001414 -0.000000112 28 6 -0.000000865 -0.000001141 -0.000000211 29 6 -0.000001416 -0.000000689 -0.000000297 30 6 -0.000000982 -0.000000578 -0.000000133 31 6 -0.000001430 -0.000001207 0.000000079 32 1 0.000001707 0.000001125 0.000000199 33 1 -0.000000667 0.000002521 0.000000120 34 1 0.000000892 -0.000001053 -0.000000008 35 1 -0.000001965 -0.000002004 -0.000000268 36 1 -0.000000498 0.000001143 0.000000036 37 1 0.000002006 -0.000001084 0.000000057 38 1 0.000001399 -0.000001107 0.000000051 39 1 0.000000578 -0.000001511 -0.000000020 40 1 -0.000002250 -0.000000647 -0.000000204 41 1 -0.000001428 -0.000000302 -0.000000114 42 1 -0.000000278 0.000002177 0.000000136 43 1 0.000000950 0.000002383 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002521 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000068 Search for a local minimum. Step number 161 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 8.64D-12 DEPred=-4.69D-12 R=-1.84D+00 Trust test=-1.84D+00 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.23135945D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27741 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 -0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00623 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00737 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11505 A25 2.11126 0.00000 0.00000 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2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00001 -0.00001 2.13129 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24875 A55 1.99692 0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 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0.00001 -2.58404 D41 2.44632 -0.00000 0.00000 0.00001 0.00001 2.44633 D42 -0.10411 -0.00000 0.00000 0.00001 0.00001 -0.10410 D43 0.07995 0.00000 0.00000 -0.00001 -0.00001 0.07994 D44 2.67474 0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 0.00000 0.00000 -0.00001 -0.00001 -2.39600 D46 0.19881 0.00000 0.00000 -0.00000 -0.00000 0.19880 D47 -2.88748 0.00000 0.00000 0.00000 0.00000 -2.88747 D48 0.27080 0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26608 0.00000 0.00000 0.00000 0.00000 -0.26608 D50 2.89220 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 -0.00000 0.00000 0.00001 0.00001 2.29321 D52 -0.83170 -0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04287 0.00000 0.00000 -0.00000 -0.00000 0.04287 D54 3.07869 0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52965 0.00000 0.00000 -0.00000 -0.00000 -2.52965 D56 0.50617 0.00000 0.00000 -0.00000 -0.00000 0.50617 D57 1.20081 0.00000 0.00000 -0.00000 -0.00000 1.20081 D58 -2.04655 0.00000 0.00000 -0.00000 -0.00000 -2.04656 D59 -0.22920 0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56899 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 0.00000 0.00000 -0.00000 -0.00000 0.48988 D70 -2.47649 0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69896 D73 2.78065 -0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 0.00000 0.00000 0.00000 0.00000 -0.25187 D75 -0.06328 0.00000 0.00000 0.00007 0.00007 -0.06320 D76 3.06192 0.00000 0.00000 0.00006 0.00006 3.06198 D77 1.27092 0.00000 0.00000 0.00007 0.00007 1.27100 D78 -1.88707 0.00000 0.00000 0.00006 0.00006 -1.88701 D79 -2.67956 0.00000 0.00000 0.00007 0.00007 -2.67950 D80 0.44563 0.00000 0.00000 0.00006 0.00006 0.44569 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 0.00001 0.00001 -3.12179 D84 0.00988 0.00000 0.00000 0.00001 0.00001 0.00988 D85 -2.95349 0.00000 0.00000 0.00007 0.00007 -2.95342 D86 0.18850 0.00000 0.00000 0.00007 0.00007 0.18857 D87 0.19843 0.00000 0.00000 0.00007 0.00007 0.19850 D88 -2.94275 0.00000 0.00000 0.00007 0.00007 -2.94269 D89 -3.13237 -0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02158 0.00000 0.00000 0.00001 0.00001 0.02158 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00001 0.00001 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00001 -0.00001 3.12465 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000446 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-6.745357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708118 5.250733 7.303207 2 9 0 -1.091587 8.017528 3.885221 3 9 0 3.926354 9.708378 4.030398 4 8 0 3.114419 5.636639 4.849323 5 1 0 3.289038 5.419100 3.911991 6 7 0 5.231317 7.470070 0.931279 7 7 0 4.367642 6.040599 2.442218 8 7 0 4.965556 7.083305 3.066980 9 7 0 2.060516 7.508352 8.471411 10 7 0 -0.517457 9.401931 15.385873 11 6 0 4.550989 6.321882 1.164596 12 6 0 5.469472 7.922539 2.151272 13 6 0 4.957402 7.164340 4.517642 14 6 0 3.556735 6.923824 5.050510 15 6 0 2.444231 8.031721 4.946898 16 6 0 1.085429 7.559572 4.605757 17 6 0 0.142501 8.435645 4.209711 18 6 0 0.383107 9.855056 4.363965 19 6 0 1.672075 10.260703 4.334311 20 6 0 2.684710 9.396695 4.460489 21 6 0 3.107309 7.546318 6.302348 22 6 0 2.326271 6.878721 7.363700 23 6 0 1.051725 5.472441 8.871416 24 6 0 1.337745 6.723948 9.342312 25 6 0 0.940406 7.282700 10.649315 26 6 0 0.404831 6.470862 11.657058 27 6 0 0.026023 7.010869 12.875455 28 6 0 0.185209 8.382420 13.105095 29 6 0 0.725756 9.203167 12.109287 30 6 0 1.098968 8.652062 10.893509 31 6 0 -0.203370 8.946367 14.366506 32 1 0 4.181062 5.675173 0.382418 33 1 0 5.988362 8.832220 2.413350 34 1 0 0.853042 6.506360 4.692679 35 1 0 -0.451527 10.488820 4.658542 36 1 0 3.749364 8.320803 6.709090 37 1 0 0.490889 4.681429 9.347177 38 1 0 0.289966 5.404100 11.500384 39 1 0 -0.386408 6.375159 13.650507 40 1 0 0.849653 10.264953 12.289408 41 1 0 1.518033 9.281389 10.117671 42 1 0 5.348610 8.135682 4.806473 43 1 0 5.602512 6.381425 4.924247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213074 0.000000 3 F 5.958393 5.297149 0.000000 4 O 2.854497 4.928348 4.231894 0.000000 5 H 3.745398 5.093370 4.337983 0.977961 0.000000 6 N 7.611823 7.000329 4.039491 4.815993 4.106527 7 N 5.596979 5.982783 4.021150 2.743703 1.926105 8 N 5.649322 6.183145 2.983140 2.948948 2.508851 9 N 2.566268 5.588215 5.295664 4.211121 5.163579 10 N 9.354951 11.597895 12.197876 11.763793 12.728013 11 C 6.849221 6.489660 4.480105 4.013790 3.155268 12 C 6.915834 6.786980 3.016877 4.248657 3.757875 13 C 4.688189 6.141511 2.787938 2.416706 2.489200 14 C 3.360247 4.915382 2.988476 1.375850 1.905802 15 C 3.718596 3.691798 2.418230 2.488994 2.934369 16 C 3.604818 2.338439 3.608221 2.806028 3.149416 17 C 4.707923 1.342792 3.996191 4.132291 4.369081 18 C 5.620907 2.404252 3.561935 5.048829 5.322257 19 C 5.823697 3.587665 2.340769 4.871095 5.121918 20 C 5.120916 4.061213 1.350483 3.804453 4.060458 21 C 2.868652 4.867779 3.241465 2.399626 3.204979 22 C 1.742446 5.007839 4.655977 2.913080 3.869329 23 C 1.714434 5.994447 7.045716 4.523151 5.440984 24 C 2.542733 6.111861 6.619981 4.952349 5.915958 25 C 3.989325 7.100841 7.655708 6.409037 7.374321 26 C 4.705666 8.064297 9.002699 7.374487 8.331322 27 C 6.080910 9.115191 10.036143 8.708932 9.670816 28 C 6.766729 9.315011 9.904770 9.180270 10.145353 29 C 6.299617 8.505512 8.704454 8.434033 9.385374 30 C 4.983009 7.370025 7.497480 7.048901 7.999378 31 C 8.197664 10.559782 11.156631 10.608431 11.573047 32 H 7.361584 6.749599 5.444205 4.592652 3.649543 33 H 7.420124 7.277074 2.763037 4.940167 4.602354 34 H 3.020366 2.591756 4.487403 2.427917 2.779511 35 H 6.252669 2.667393 4.491046 6.024618 6.344385 36 H 3.734300 5.612577 3.021933 3.326654 4.056544 37 H 2.446133 6.592932 8.083364 5.293962 6.157519 38 H 4.432941 8.168806 9.356859 7.229676 8.159556 39 H 6.777875 9.927511 11.056978 9.500634 10.452830 40 H 7.123311 8.913455 8.831031 9.050155 9.980681 41 H 4.919708 6.873928 6.560277 6.602132 7.520918 42 H 5.273499 6.506827 2.257980 3.352411 3.524451 43 H 4.701512 6.969029 3.831068 2.598254 2.702387 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179794 6.620295 6.150430 0.000000 10 N 15.675323 14.237308 13.681907 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810232 15.408458 12 C 1.322811 2.200085 1.340435 7.192822 14.600910 13 C 3.609778 2.432694 1.452947 4.913510 12.373331 14 C 4.480030 2.870687 2.438155 3.779273 11.382433 15 C 4.920213 3.733296 3.284915 3.583761 10.937151 16 C 5.540594 4.214392 4.201196 3.987066 11.053254 17 C 6.129967 5.168374 5.137754 4.764529 11.237253 18 C 6.401299 5.841208 5.510319 5.019147 11.067917 19 C 5.660076 5.353072 4.748580 4.984167 11.299051 20 C 4.759455 4.262517 3.534954 4.476936 11.384986 21 C 5.776297 4.330847 3.759663 2.408745 9.954529 22 C 7.082727 5.393573 5.046729 1.301570 8.877423 23 C 9.192675 7.256218 7.183622 2.307076 7.767971 24 C 9.298498 7.566937 7.257406 1.377009 6.865711 25 C 10.624841 8.980268 8.586815 2.459437 5.389942 26 C 11.804055 10.040034 9.744985 3.737115 4.831753 27 C 13.037227 11.342113 10.982277 4.876705 3.509237 28 C 13.209745 11.690758 11.193890 5.074623 2.595205 29 C 12.175860 10.803583 10.209458 4.229435 3.510142 30 C 10.849859 9.430180 8.869389 2.845911 4.832852 31 C 14.567793 13.096805 12.564557 6.476513 1.159869 32 H 2.150799 2.100267 3.131316 8.560903 16.157613 33 H 2.150605 3.228113 2.128866 7.340348 14.523657 34 H 5.852021 4.199276 4.459656 4.091552 11.162750 35 H 7.436401 6.922655 6.593587 5.452661 10.782453 36 H 6.025200 4.877274 4.034289 2.572559 9.729396 37 H 10.053631 8.034614 8.076665 3.349953 7.730830 38 H 11.848677 9.954041 9.787909 4.091136 5.633081 39 H 13.947631 12.179437 11.880910 5.839058 3.491420 40 H 12.490694 11.277790 10.588518 4.862318 3.493121 41 H 10.072693 8.805429 8.150413 2.479540 5.649044 42 H 3.933691 3.307775 2.068831 4.963555 12.162969 43 H 4.155324 2.793122 2.085134 5.137905 12.490920 11 12 13 14 15 11 C 0.000000 12 C 2.092664 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056009 3.614080 1.517783 0.000000 15 C 4.654867 4.120622 2.693073 1.573479 0.000000 16 C 5.038212 5.037467 3.893090 2.590237 1.478392 17 C 5.759816 5.733852 4.989420 3.827471 2.450420 18 C 6.331708 5.873818 5.309214 4.374400 2.812933 19 C 5.818037 4.965168 4.518236 3.898672 2.437180 20 C 4.878563 3.906471 3.186190 2.687683 1.468869 21 C 5.475396 4.790907 2.598832 1.468530 1.585098 22 C 6.609715 6.175651 3.886447 2.620481 2.680346 23 C 8.506555 8.407128 6.088693 4.793840 4.887825 24 C 8.795547 8.379668 6.047586 4.835641 4.717441 25 C 10.194086 9.650833 7.331281 6.190363 5.944753 26 C 11.282934 10.868207 8.495768 7.333904 7.184823 27 C 12.573554 12.061110 9.705416 8.585061 8.351760 28 C 12.879495 12.170504 9.899590 8.852741 8.472447 29 C 11.946568 11.104274 8.927302 7.939533 7.458234 30 C 10.582908 9.801031 7.599507 6.570241 6.128356 31 C 14.275234 13.507084 11.260964 10.247773 9.827278 32 H 1.080222 3.136797 4.463228 4.872370 5.422580 33 H 3.150749 1.079561 2.876239 4.063176 4.429507 34 H 5.114315 5.456715 4.160451 2.759035 2.218837 35 H 7.388924 6.923180 6.350475 5.378568 3.808661 36 H 5.948085 4.887851 2.756666 2.177050 2.211846 37 H 9.280633 9.331245 7.031287 5.734901 5.865361 38 H 11.217271 10.980697 8.581496 7.387977 7.381966 39 H 13.426791 12.996851 10.610765 9.476780 9.301050 40 H 12.369686 11.384701 9.321359 8.419802 7.838524 41 H 9.905305 8.995769 6.904454 5.948995 5.399668 42 H 4.146003 2.666483 1.086265 2.176918 2.909629 43 H 3.904385 3.175235 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440046 2.729347 2.348785 1.337109 0.000000 21 C 2.639431 3.736324 4.063112 3.647048 2.644793 22 C 3.099918 4.140110 4.651115 4.587262 3.859703 23 C 4.749010 5.598103 6.322300 6.625527 6.125577 24 C 4.816314 5.540948 5.958113 6.140072 5.726263 25 C 6.051635 6.590481 6.814193 7.020194 6.768541 26 C 7.167241 7.706632 8.040053 8.342148 8.096231 27 C 8.355316 8.782863 8.981223 9.285583 9.141796 28 C 8.586397 8.895646 8.866520 9.092050 9.055688 29 C 7.689846 7.958177 7.780256 7.903427 7.898042 30 C 6.381970 6.755356 6.677919 6.777851 6.667294 31 C 9.942657 10.175508 10.060840 10.290273 10.328262 32 H 5.565114 6.211147 6.910036 6.552828 5.720092 33 H 5.519514 6.128481 6.022456 4.935686 3.927280 34 H 1.082042 2.111934 3.397449 3.859318 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478510 4.389709 4.380095 3.703771 2.710579 37 H 5.578373 6.372525 7.184040 7.592913 7.136267 38 H 7.267371 7.897209 8.411192 8.766380 8.440126 39 H 9.239948 9.677499 9.946945 10.301763 10.149773 40 H 8.149427 8.314321 7.949737 7.997497 8.087848 41 H 5.790768 6.124652 5.892562 5.867712 5.777382 42 H 4.306611 5.248778 5.273356 4.272653 2.967528 43 H 4.679049 5.877252 6.294618 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423901 0.000000 24 C 3.612344 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093678 4.721357 3.029046 2.508472 1.400524 27 C 7.279201 5.973948 4.410347 3.779688 2.421918 28 C 7.450846 6.309428 5.209882 4.270527 2.794738 29 C 6.491339 5.521349 4.950594 3.765263 2.421938 30 C 5.131751 4.136492 3.768433 2.486132 1.399973 31 C 8.829008 7.727454 6.621137 5.705849 4.230073 32 H 6.300770 7.323050 9.049692 9.458545 10.885549 33 H 5.007826 6.460111 8.795744 8.607181 9.783353 34 H 2.958761 3.073013 4.309328 4.679890 6.007650 35 H 4.901605 5.297816 6.721021 6.270044 6.935852 36 H 1.085128 2.129157 4.479518 3.911484 4.949069 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288568 4.840785 2.737959 2.738086 2.162528 39 H 8.220287 6.865577 5.071769 4.653483 3.404588 40 H 6.952184 6.157075 5.889964 4.632744 3.404698 41 H 4.482517 3.743050 4.034685 2.678467 2.147336 42 H 2.758337 4.153780 6.486897 6.217223 7.368761 43 H 3.079314 4.114849 6.092295 6.150191 7.438006 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408132 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454437 3.720808 32 H 11.916818 13.233458 13.607444 12.724202 11.350956 33 H 11.054320 12.178771 12.173427 11.038289 9.790390 34 H 6.978878 8.239922 8.644903 7.892721 6.566187 35 H 8.115205 8.935426 8.728494 7.651960 6.682255 36 H 6.252246 7.321424 7.322286 6.251632 4.964242 37 H 2.923188 4.253367 5.283249 5.303822 4.304280 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146872 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610638 9.731578 9.776948 8.708696 7.441647 43 H 8.506153 9.732170 10.013862 9.130705 7.814716 31 32 33 34 35 31 C 0.000000 32 H 15.015947 0.000000 33 H 13.462115 4.166288 0.000000 34 H 10.032576 5.508624 6.080829 0.000000 35 H 9.832868 7.932043 7.018361 4.190829 0.000000 36 H 8.640108 6.871135 4.871144 3.968224 5.152915 37 H 6.623093 9.745348 9.773906 5.012572 7.523113 38 H 4.583197 11.782328 11.260458 6.919312 8.556575 39 H 2.675307 14.049696 13.150991 9.044122 9.888472 40 H 2.676166 13.188660 11.224775 8.475690 7.744242 41 H 4.596527 10.717820 8.918642 6.129726 5.927828 42 H 11.084941 5.195145 2.573225 4.783071 6.261048 43 H 11.377322 4.811186 3.529855 4.756752 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551775 0.000000 38 H 6.590227 2.280114 0.000000 39 H 8.311042 4.707125 2.454276 0.000000 40 H 6.582400 6.321485 4.956178 4.302434 0.000000 41 H 4.185689 4.775805 4.295743 4.955199 2.475998 42 H 2.492350 7.493151 8.823823 10.686759 8.987142 43 H 3.221957 6.970006 8.510222 10.583705 9.587338 41 42 43 41 H 0.000000 42 H 6.647916 0.000000 43 H 7.215568 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252950 0.0642917 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3151574952 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2810265056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000025 0.000035 -0.000021 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3335 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1993 750. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001632 -0.000000193 0.000000093 2 9 -0.000000206 -0.000002527 -0.000000171 3 9 -0.000001570 0.000001074 0.000000135 4 8 0.000001380 0.000000269 0.000000216 5 1 0.000001650 0.000000691 0.000000146 6 7 0.000000394 0.000001831 -0.000000026 7 7 0.000001244 0.000001525 0.000000352 8 7 0.000000538 0.000001639 0.000000033 9 7 0.000000089 0.000000018 0.000000169 10 7 -0.000001822 -0.000001452 -0.000000192 11 6 0.000001351 0.000001567 0.000000160 12 6 -0.000000085 0.000002091 0.000000285 13 6 0.000000483 0.000001742 0.000000173 14 6 0.000001139 0.000001722 0.000000061 15 6 -0.000000404 -0.000000354 -0.000000134 16 6 0.000000228 -0.000000886 -0.000000087 17 6 -0.000000451 -0.000001427 -0.000000130 18 6 -0.000001685 -0.000001592 -0.000000247 19 6 -0.000001511 -0.000000486 -0.000000079 20 6 -0.000001017 0.000000387 -0.000000223 21 6 -0.000000481 0.000000554 0.000000231 22 6 0.000000797 0.000000041 -0.000000070 23 6 0.000001306 -0.000000704 0.000000105 24 6 0.000000567 -0.000000528 -0.000000011 25 6 0.000000053 -0.000000678 -0.000000066 26 6 0.000000562 -0.000001050 0.000000056 27 6 0.000000093 -0.000001183 -0.000000084 28 6 -0.000000947 -0.000001049 -0.000000083 29 6 -0.000001441 -0.000000841 -0.000000048 30 6 -0.000000970 -0.000000516 -0.000000098 31 6 -0.000001159 -0.000001476 -0.000000409 32 1 0.000001691 0.000001152 0.000000209 33 1 -0.000000658 0.000002529 0.000000085 34 1 0.000000879 -0.000001059 -0.000000004 35 1 -0.000001993 -0.000001963 -0.000000254 36 1 -0.000000581 0.000001203 -0.000000058 37 1 0.000001969 -0.000001086 0.000000026 38 1 0.000001304 -0.000001116 -0.000000003 39 1 0.000000515 -0.000001490 -0.000000112 40 1 -0.000002179 -0.000000690 -0.000000215 41 1 -0.000001358 -0.000000299 -0.000000095 42 1 -0.000000282 0.000002194 0.000000130 43 1 0.000000933 0.000002419 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002529 RMS 0.000001012 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 0.000000073 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= 2.32D-11 DEPred=-6.75D-11 R=-3.44D-01 Trust test=-3.44D-01 RLast= 2.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-9.71980755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54524 0.45476 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 0.00000 -0.00000 3.29275 R2 3.23981 0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 -0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 -0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 -0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 -0.00000 0.00000 -0.00000 2.54480 R27 2.04476 0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 -0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 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0.02158 D91 0.00883 0.00000 -0.00000 0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 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=-3.698563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708088 5.250748 7.303197 2 9 0 -1.091592 8.017487 3.885187 3 9 0 3.926333 9.708382 4.030389 4 8 0 3.114431 5.636641 4.849333 5 1 0 3.289049 5.419101 3.912001 6 7 0 5.231339 7.470073 0.931290 7 7 0 4.367649 6.040611 2.442227 8 7 0 4.965563 7.083316 3.066990 9 7 0 2.060515 7.508355 8.471415 10 7 0 -0.517421 9.401924 15.385892 11 6 0 4.551006 6.321889 1.164605 12 6 0 5.469488 7.922545 2.151282 13 6 0 4.957402 7.164356 4.517652 14 6 0 3.556733 6.923831 5.050513 15 6 0 2.444219 8.031715 4.946886 16 6 0 1.085425 7.559552 4.605737 17 6 0 0.142491 8.435615 4.209683 18 6 0 0.383082 9.855029 4.363936 19 6 0 1.672047 10.260688 4.334288 20 6 0 2.684689 9.396689 4.460473 21 6 0 3.107293 7.546328 6.302345 22 6 0 2.326259 6.878729 7.363698 23 6 0 1.051702 5.472453 8.871409 24 6 0 1.337738 6.723954 9.342313 25 6 0 0.940409 7.282702 10.649321 26 6 0 0.404795 6.470871 11.657048 27 6 0 0.025996 7.010875 12.875449 28 6 0 0.185230 8.382417 13.105109 29 6 0 0.725816 9.203157 12.109316 30 6 0 1.099019 8.652055 10.893534 31 6 0 -0.203340 8.946362 14.366523 32 1 0 4.181081 5.675179 0.382428 33 1 0 5.988380 8.832225 2.413360 34 1 0 0.853046 6.506338 4.692659 35 1 0 -0.451559 10.488786 4.658508 36 1 0 3.749336 8.320824 6.709086 37 1 0 0.490861 4.681443 9.347167 38 1 0 0.289890 5.404116 11.500358 39 1 0 -0.386466 6.375170 13.650488 40 1 0 0.849750 10.264936 12.289452 41 1 0 1.518112 9.281377 10.117708 42 1 0 5.348600 8.135703 4.806481 43 1 0 5.602515 6.381449 4.924263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213046 0.000000 3 F 5.958388 5.297148 0.000000 4 O 2.854498 4.928350 4.231894 0.000000 5 H 3.745396 5.093363 4.337981 0.977960 0.000000 6 N 7.611827 7.000331 4.039491 4.815998 4.106534 7 N 5.596979 5.982765 4.021139 2.743703 1.926107 8 N 5.649327 6.183142 2.983137 2.948950 2.508855 9 N 2.566267 5.588244 5.295668 4.211120 5.163578 10 N 9.354952 11.597955 12.197882 11.763791 12.728011 11 C 6.849221 6.489648 4.480096 4.013793 3.155273 12 C 6.915841 6.786988 3.016883 4.248662 3.757882 13 C 4.688198 6.141512 2.787937 2.416706 2.489203 14 C 3.360250 4.915383 2.988474 1.375851 1.905802 15 C 3.718584 3.691798 2.418230 2.488992 2.934362 16 C 3.604799 2.338439 3.608220 2.806028 3.149407 17 C 4.707898 1.342792 3.996191 4.132293 4.369073 18 C 5.620881 2.404252 3.561935 5.048830 5.322250 19 C 5.823677 3.587665 2.340769 4.871094 5.121913 20 C 5.120904 4.061213 1.350483 3.804452 4.060454 21 C 2.868652 4.867779 3.241464 2.399625 3.204977 22 C 1.742446 5.007845 4.655977 2.913079 3.869327 23 C 1.714434 5.994440 7.045713 4.523152 5.440983 24 C 2.542733 6.111881 6.619983 4.952348 5.915956 25 C 3.989325 7.100876 7.655712 6.409036 7.374320 26 C 4.705666 8.064305 9.002702 7.374486 8.331320 27 C 6.080911 9.115211 10.036147 8.708931 9.670815 28 C 6.766729 9.315063 9.904775 9.180269 10.145352 29 C 6.299618 8.505592 8.704460 8.434031 9.385373 30 C 4.983009 7.370101 7.497486 7.048899 7.999377 31 C 8.197664 10.559839 11.156637 10.608429 11.573046 32 H 7.361581 6.749578 5.444193 4.592654 3.649546 33 H 7.420133 7.277092 2.763055 4.940173 4.602361 34 H 3.020350 2.591756 4.487402 2.427917 2.779500 35 H 6.252639 2.667393 4.491046 6.024617 6.344378 36 H 3.734305 5.612576 3.021930 3.326654 4.056544 37 H 2.446132 6.592917 8.083360 5.293962 6.157517 38 H 4.432941 8.168783 9.356862 7.229677 8.159555 39 H 6.777875 9.927513 11.056982 9.500634 10.452828 40 H 7.123312 8.913557 8.831038 9.050153 9.980681 41 H 4.919709 6.874031 6.560284 6.602130 7.520918 42 H 5.273508 6.506829 2.257982 3.352411 3.524454 43 H 4.701529 6.969029 3.831068 2.598252 2.702390 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179797 6.620290 6.150428 0.000000 10 N 15.675325 14.237303 13.681900 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810231 15.408458 12 C 1.322811 2.200085 1.340435 7.192824 14.600909 13 C 3.609779 2.432694 1.452947 4.913505 12.373319 14 C 4.480032 2.870682 2.438155 3.779273 11.382431 15 C 4.920213 3.733281 3.284911 3.583774 10.937167 16 C 5.540594 4.214374 4.201192 3.987089 11.053288 17 C 6.129969 5.168356 5.137751 4.764555 11.237299 18 C 6.401303 5.841191 5.510317 5.019167 11.067960 19 C 5.660079 5.353056 4.748577 4.984181 11.299079 20 C 4.759455 4.262503 3.534950 4.476946 11.385004 21 C 5.776299 4.330842 3.759663 2.408744 9.954527 22 C 7.082729 5.393569 5.046729 1.301571 8.877423 23 C 9.192679 7.256217 7.183624 2.307075 7.767972 24 C 9.298502 7.566934 7.257405 1.377009 6.865711 25 C 10.624844 8.980264 8.586813 2.459437 5.389942 26 C 11.804060 10.040033 9.744988 3.737117 4.831753 27 C 13.037231 11.342110 10.982278 4.876707 3.509237 28 C 13.209749 11.690753 11.193885 5.074623 2.595205 29 C 12.175862 10.803576 10.209449 4.229433 3.510142 30 C 10.849861 9.430173 8.869380 2.845907 4.832852 31 C 14.567796 13.096800 12.564551 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560902 16.157614 33 H 2.150605 3.228113 2.128866 7.340353 14.523656 34 H 5.852020 4.199259 4.459652 4.091578 11.162788 35 H 7.436405 6.922638 6.593585 5.452682 10.782503 36 H 6.025200 4.877270 4.034290 2.572553 9.729387 37 H 10.053635 8.034613 8.076668 3.349953 7.730833 38 H 11.848684 9.954043 9.787917 4.091141 5.633081 39 H 13.947637 12.179436 11.880914 5.839061 3.491421 40 H 12.490694 11.277782 10.588504 4.862314 3.493120 41 H 10.072694 8.805421 8.150400 2.479534 5.649043 42 H 3.933691 3.307774 2.068831 4.963548 12.162954 43 H 4.155323 2.793128 2.085135 5.137896 12.490900 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056007 3.614083 1.517783 0.000000 15 C 4.654858 4.120627 2.693072 1.573478 0.000000 16 C 5.038199 5.037472 3.893090 2.590238 1.478392 17 C 5.759804 5.733860 4.989420 3.827471 2.450420 18 C 6.331696 5.873828 5.309214 4.374399 2.812933 19 C 5.818026 4.965177 4.518235 3.898671 2.437180 20 C 4.878553 3.906477 3.186189 2.687682 1.468869 21 C 5.475393 4.790911 2.598833 1.468531 1.585098 22 C 6.609714 6.175655 3.886447 2.620482 2.680349 23 C 8.506556 8.407133 6.088696 4.793842 4.887822 24 C 8.795547 8.379671 6.047584 4.835642 4.717448 25 C 10.194086 9.650835 7.331275 6.190362 5.944765 26 C 11.282935 10.868213 8.495771 7.333907 7.184829 27 C 12.573554 12.061115 9.705415 8.585062 8.351768 28 C 12.879495 12.170504 9.899581 8.852740 8.472462 29 C 11.946568 11.104271 8.927283 7.939529 7.458257 30 C 10.582908 9.801028 7.599490 6.570237 6.128378 31 C 14.275234 13.507083 11.260953 10.247772 9.827294 32 H 1.080222 3.136797 4.463228 4.872367 5.422567 33 H 3.150749 1.079561 2.876238 4.063182 4.429519 34 H 5.114303 5.456718 4.160451 2.759037 2.218837 35 H 7.388913 6.923190 6.350474 5.378566 3.808660 36 H 5.948082 4.887854 2.756668 2.177050 2.211846 37 H 9.280633 9.331250 7.031291 5.734903 5.865356 38 H 11.217272 10.980707 8.581509 7.387983 7.381965 39 H 13.426792 12.996857 10.610770 9.476783 9.301054 40 H 12.369686 11.384694 9.321334 8.419796 7.838551 41 H 9.905305 8.995762 6.904428 5.948989 5.399698 42 H 4.146002 2.666483 1.086265 2.176918 2.909631 43 H 3.904388 3.175232 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639433 3.736324 4.063109 3.647044 2.644792 22 C 3.099925 4.140114 4.651115 4.587261 3.859703 23 C 4.749007 5.598096 6.322289 6.625518 6.125572 24 C 4.816330 5.540965 5.958124 6.140078 5.726268 25 C 6.051659 6.590509 6.814216 7.020209 6.768551 26 C 7.167250 7.706638 8.040055 8.342149 8.096235 27 C 8.355331 8.782878 8.981235 9.285590 9.141804 28 C 8.586429 8.895687 8.866557 9.092074 9.055703 29 C 7.689893 7.958241 7.780316 7.903467 7.898066 30 C 6.382017 6.755417 6.677976 6.777888 6.667316 31 C 9.942691 10.175552 10.060881 10.290300 10.328278 32 H 5.565096 6.211127 6.910018 6.552812 5.720077 33 H 5.519528 6.128499 6.022477 4.935707 3.927297 34 H 1.082042 2.111934 3.397449 3.859318 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389707 4.380089 3.703764 2.710575 37 H 5.578366 6.372511 7.184024 7.592899 7.136260 38 H 7.267363 7.897193 8.411173 8.766368 8.440123 39 H 9.239953 9.677501 9.946943 10.301762 10.149776 40 H 8.149486 8.314403 7.949818 7.997551 8.087877 41 H 5.790831 6.124737 5.892645 5.867768 5.777414 42 H 4.306613 5.248779 5.273357 4.272654 2.967529 43 H 4.679048 5.877252 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612344 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508472 1.400524 27 C 7.279203 5.973949 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491335 5.521348 4.950596 3.765263 2.421938 30 C 5.131746 4.136490 3.768435 2.486132 1.399973 31 C 8.829006 7.727454 6.621137 5.705849 4.230073 32 H 6.300765 7.323047 9.049691 9.458544 10.885549 33 H 5.007834 6.460118 8.795752 8.607186 9.783357 34 H 2.958766 3.073024 4.309331 4.679911 6.007678 35 H 4.901600 5.297814 6.721006 6.270054 6.935877 36 H 1.085128 2.129156 4.479519 3.911481 4.949063 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288575 4.840789 2.737956 2.738087 2.162528 39 H 8.220290 6.865580 5.071768 4.653483 3.404588 40 H 6.952178 6.157072 5.889966 4.632744 3.404698 41 H 4.482509 3.743046 4.034688 2.678467 2.147337 42 H 2.758338 4.153780 6.486900 6.217219 7.368754 43 H 3.079316 4.114849 6.092301 6.150187 7.437996 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916817 13.233457 13.607445 12.724205 11.350958 33 H 11.054329 12.178778 12.173428 11.038285 9.790386 34 H 6.978890 8.239940 8.644938 7.892771 6.566236 35 H 8.115205 8.935437 8.728537 7.652032 6.682322 36 H 6.252249 7.321425 7.322278 6.251614 4.964223 37 H 2.923185 4.253367 5.283251 5.303826 4.304285 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610641 9.731577 9.776936 8.708673 7.441625 43 H 8.506156 9.732169 10.013845 9.130675 7.814687 31 32 33 34 35 31 C 0.000000 32 H 15.015948 0.000000 33 H 13.462115 4.166288 0.000000 34 H 10.032613 5.508605 6.080839 0.000000 35 H 9.832916 7.932025 7.018382 4.190829 0.000000 36 H 8.640098 6.871131 4.871150 3.968228 5.152907 37 H 6.623095 9.745346 9.773913 5.012570 7.523091 38 H 4.583197 11.782326 11.260473 6.919306 8.556549 39 H 2.675307 14.049694 13.151001 9.044131 9.888467 40 H 2.676166 13.188664 11.224765 8.475750 7.744341 41 H 4.596527 10.717824 8.918633 6.129789 5.927926 42 H 11.084927 5.195144 2.573225 4.783073 6.261049 43 H 11.377303 4.811191 3.529848 4.756752 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590239 2.280105 0.000000 39 H 8.311047 4.707121 2.454275 0.000000 40 H 6.582375 6.321491 4.956177 4.302434 0.000000 41 H 4.185658 4.775811 4.295743 4.955199 2.475998 42 H 2.492352 7.493155 8.823837 10.686764 8.987109 43 H 3.221963 6.970015 8.510241 10.583712 9.587297 41 42 43 41 H 0.000000 42 H 6.647882 0.000000 43 H 7.215526 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252945 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3148867189 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2807557359 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000015 -0.000018 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2472 1750. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 2253 2162. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001689 -0.000000255 0.000000089 2 9 -0.000000187 -0.000002515 -0.000000195 3 9 -0.000001452 0.000001105 0.000000024 4 8 0.000001472 0.000000452 0.000000199 5 1 0.000001682 0.000000688 0.000000140 6 7 0.000000348 0.000001867 0.000000185 7 7 0.000001298 0.000001381 0.000000231 8 7 0.000000575 0.000001751 0.000000136 9 7 0.000000005 0.000000020 0.000000026 10 7 -0.000001758 -0.000001482 -0.000000188 11 6 0.000001258 0.000001487 0.000000110 12 6 -0.000000017 0.000002197 0.000000146 13 6 0.000000450 0.000001814 0.000000183 14 6 0.000000827 0.000001251 0.000000140 15 6 -0.000000388 -0.000000078 -0.000000103 16 6 0.000000194 -0.000000901 -0.000000079 17 6 -0.000000424 -0.000001498 -0.000000106 18 6 -0.000001563 -0.000001549 -0.000000190 19 6 -0.000001750 -0.000000364 -0.000000165 20 6 -0.000001094 0.000000214 -0.000000043 21 6 -0.000000095 0.000000603 0.000000085 22 6 0.000000548 0.000000092 -0.000000001 23 6 0.000001354 -0.000000739 0.000000059 24 6 0.000000557 -0.000000459 -0.000000019 25 6 0.000000029 -0.000000709 -0.000000045 26 6 0.000000526 -0.000001054 0.000000026 27 6 0.000000112 -0.000001223 -0.000000085 28 6 -0.000000909 -0.000001075 -0.000000065 29 6 -0.000001439 -0.000000811 -0.000000134 30 6 -0.000000945 -0.000000477 -0.000000077 31 6 -0.000001284 -0.000001407 -0.000000348 32 1 0.000001706 0.000001127 0.000000214 33 1 -0.000000663 0.000002519 0.000000114 34 1 0.000000889 -0.000001030 -0.000000007 35 1 -0.000001984 -0.000001988 -0.000000291 36 1 -0.000000550 0.000001153 -0.000000001 37 1 0.000001987 -0.000001087 0.000000063 38 1 0.000001367 -0.000001119 0.000000018 39 1 0.000000557 -0.000001502 -0.000000078 40 1 -0.000002208 -0.000000680 -0.000000219 41 1 -0.000001388 -0.000000308 -0.000000112 42 1 -0.000000279 0.000002185 0.000000133 43 1 0.000000944 0.000002404 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002519 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000027 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= -1.14D-11 DEPred=-3.70D-11 R= 3.07D-01 Trust test= 3.07D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-7.68421781D-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= 1.88685445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 -0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27741 A8 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 -0.00000 0.00000 -0.00000 -0.00000 1.87611 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00623 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00737 A24 2.11505 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 0.00000 0.00000 2.02658 A27 2.16561 -0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A31 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 -0.00000 0.00000 -0.00000 -0.00000 2.07570 A36 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A37 2.03795 0.00000 0.00000 0.00000 0.00000 2.03796 A38 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 -0.00000 0.00000 -0.00000 -0.00000 2.16806 A40 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A41 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 -0.00000 0.00000 -0.00000 -0.00000 2.11427 A43 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 0.00000 0.00000 0.00000 0.00000 2.13130 A47 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 -0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 -0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 -0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 -0.00000 0.00000 0.00000 0.00000 3.13315 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12271 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-2.58405 D41 2.44633 -0.00000 0.00000 -0.00000 -0.00000 2.44632 D42 -0.10411 -0.00000 0.00000 -0.00000 -0.00000 -0.10411 D43 0.07994 0.00000 0.00000 0.00000 0.00000 0.07994 D44 2.67474 0.00000 0.00000 0.00000 0.00000 2.67474 D45 -2.39599 0.00000 0.00000 0.00000 0.00000 -2.39599 D46 0.19881 0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88748 0.00000 0.00000 0.00000 0.00000 -2.88748 D48 0.27080 0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26608 0.00000 0.00000 0.00000 0.00000 -0.26608 D50 2.89221 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 -0.00000 0.00000 0.00000 0.00000 2.29320 D52 -0.83170 -0.00000 0.00000 0.00000 0.00000 -0.83170 D53 0.04287 0.00000 0.00000 -0.00000 -0.00000 0.04287 D54 3.07869 0.00000 0.00000 -0.00000 -0.00000 3.07869 D55 -2.52965 -0.00000 0.00000 -0.00000 -0.00000 -2.52965 D56 0.50617 -0.00000 0.00000 -0.00000 -0.00000 0.50617 D57 1.20082 -0.00000 0.00000 -0.00000 -0.00000 1.20081 D58 -2.04655 -0.00000 0.00000 -0.00000 -0.00000 -2.04656 D59 -0.22920 0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 0.00000 0.00000 -0.00000 -0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69896 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06324 -0.00000 0.00000 -0.00001 -0.00001 -0.06324 D76 3.06195 -0.00000 0.00000 -0.00000 -0.00000 3.06195 D77 1.27096 0.00000 0.00000 -0.00000 -0.00000 1.27096 D78 -1.88703 -0.00000 0.00000 -0.00000 -0.00000 -1.88704 D79 -2.67953 0.00000 0.00000 -0.00001 -0.00001 -2.67953 D80 0.44566 -0.00000 0.00000 -0.00000 -0.00000 0.44566 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95345 0.00000 0.00000 -0.00000 -0.00000 -2.95346 D86 0.18854 0.00000 0.00000 -0.00000 -0.00000 0.18854 D87 0.19848 0.00000 0.00000 -0.00000 -0.00000 0.19847 D88 -2.94271 0.00000 0.00000 -0.00000 -0.00000 -2.94272 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.121095D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708082 5.250750 7.303196 2 9 0 -1.091590 8.017480 3.885175 3 9 0 3.926332 9.708383 4.030394 4 8 0 3.114433 5.636640 4.849335 5 1 0 3.289050 5.419101 3.912003 6 7 0 5.231340 7.470076 0.931292 7 7 0 4.367649 6.040614 2.442229 8 7 0 4.965564 7.083318 3.066993 9 7 0 2.060514 7.508355 8.471415 10 7 0 -0.517414 9.401924 15.385896 11 6 0 4.551006 6.321893 1.164607 12 6 0 5.469488 7.922547 2.151285 13 6 0 4.957402 7.164358 4.517655 14 6 0 3.556733 6.923832 5.050515 15 6 0 2.444218 8.031714 4.946884 16 6 0 1.085425 7.559549 4.605732 17 6 0 0.142491 8.435610 4.209674 18 6 0 0.383080 9.855025 4.363926 19 6 0 1.672044 10.260686 4.334283 20 6 0 2.684687 9.396688 4.460472 21 6 0 3.107290 7.546329 6.302345 22 6 0 2.326256 6.878730 7.363697 23 6 0 1.051698 5.472455 8.871408 24 6 0 1.337737 6.723955 9.342313 25 6 0 0.940410 7.282702 10.649322 26 6 0 0.404791 6.470872 11.657048 27 6 0 0.025994 7.010876 12.875449 28 6 0 0.185234 8.382416 13.105112 29 6 0 0.725824 9.203156 12.109321 30 6 0 1.099025 8.652055 10.893538 31 6 0 -0.203334 8.946361 14.366527 32 1 0 4.181081 5.675183 0.382429 33 1 0 5.988381 8.832227 2.413364 34 1 0 0.853047 6.506335 4.692654 35 1 0 -0.451563 10.488780 4.658494 36 1 0 3.749331 8.320827 6.709086 37 1 0 0.490855 4.681445 9.347165 38 1 0 0.289881 5.404117 11.500356 39 1 0 -0.386471 6.375171 13.650488 40 1 0 0.849763 10.264934 12.289458 41 1 0 1.518121 9.281376 10.117713 42 1 0 5.348599 8.135704 4.806484 43 1 0 5.602515 6.381450 4.924265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213044 0.000000 3 F 5.958385 5.297149 0.000000 4 O 2.854499 4.928350 4.231895 0.000000 5 H 3.745396 5.093359 4.337982 0.977960 0.000000 6 N 7.611827 7.000323 4.039492 4.815999 4.106535 7 N 5.596979 5.982757 4.021139 2.743703 1.926107 8 N 5.649328 6.183138 2.983138 2.948950 2.508856 9 N 2.566267 5.588252 5.295665 4.211119 5.163577 10 N 9.354952 11.597972 12.197877 11.763791 12.728011 11 C 6.849221 6.489638 4.480097 4.013793 3.155273 12 C 6.915841 6.786983 3.016884 4.248662 3.757883 13 C 4.688199 6.141511 2.787937 2.416706 2.489203 14 C 3.360251 4.915383 2.988473 1.375851 1.905802 15 C 3.718583 3.691797 2.418230 2.488992 2.934360 16 C 3.604797 2.338439 3.608221 2.806028 3.149404 17 C 4.707896 1.342792 3.996191 4.132292 4.369070 18 C 5.620879 2.404251 3.561935 5.048829 5.322248 19 C 5.823676 3.587666 2.340769 4.871095 5.121912 20 C 5.120902 4.061213 1.350483 3.804452 4.060453 21 C 2.868652 4.867780 3.241461 2.399625 3.204976 22 C 1.742446 5.007848 4.655974 2.913078 3.869326 23 C 1.714434 5.994444 7.045710 4.523152 5.440982 24 C 2.542733 6.111890 6.619979 4.952348 5.915956 25 C 3.989325 7.100888 7.655708 6.409036 7.374320 26 C 4.705666 8.064314 9.002698 7.374486 8.331320 27 C 6.080911 9.115222 10.036144 8.708931 9.670814 28 C 6.766730 9.315079 9.904771 9.180268 10.145351 29 C 6.299618 8.505610 8.704456 8.434031 9.385373 30 C 4.983010 7.370118 7.497482 7.048899 7.999377 31 C 8.197665 10.559856 11.156633 10.608429 11.573045 32 H 7.361581 6.749566 5.444194 4.592654 3.649546 33 H 7.420134 7.277089 2.763057 4.940173 4.602362 34 H 3.020348 2.591756 4.487402 2.427917 2.779497 35 H 6.252638 2.667392 4.491046 6.024617 6.344375 36 H 3.734305 5.612576 3.021925 3.326654 4.056544 37 H 2.446132 6.592920 8.083357 5.293962 6.157517 38 H 4.432941 8.168789 9.356859 7.229677 8.159555 39 H 6.777875 9.927522 11.056978 9.500633 10.452828 40 H 7.123312 8.913578 8.831034 9.050153 9.980680 41 H 4.919710 6.874050 6.560280 6.602129 7.520917 42 H 5.273509 6.506829 2.257981 3.352411 3.524454 43 H 4.701532 6.969028 3.831068 2.598251 2.702390 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179796 6.620289 6.150427 0.000000 10 N 15.675324 14.237301 13.681899 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408456 12 C 1.322811 2.200085 1.340435 7.192823 14.600906 13 C 3.609779 2.432694 1.452947 4.913504 12.373317 14 C 4.480032 2.870681 2.438155 3.779272 11.382430 15 C 4.920210 3.733278 3.284910 3.583776 10.937171 16 C 5.540589 4.214369 4.201190 3.987095 11.053297 17 C 6.129962 5.168349 5.137747 4.764562 11.237311 18 C 6.401295 5.841185 5.510313 5.019174 11.067972 19 C 5.660074 5.353052 4.748575 4.984185 11.299086 20 C 4.759453 4.262499 3.534949 4.476947 11.385006 21 C 5.776298 4.330840 3.759663 2.408744 9.954527 22 C 7.082728 5.393568 5.046729 1.301571 8.877423 23 C 9.192679 7.256216 7.183625 2.307075 7.767972 24 C 9.298501 7.566934 7.257404 1.377009 6.865711 25 C 10.624843 8.980263 8.586812 2.459437 5.389942 26 C 11.804059 10.040032 9.744988 3.737117 4.831753 27 C 13.037231 11.342110 10.982277 4.876707 3.509237 28 C 13.209747 11.690752 11.193884 5.074623 2.595205 29 C 12.175860 10.803574 10.209447 4.229433 3.510141 30 C 10.849859 9.430172 8.869378 2.845907 4.832852 31 C 14.567794 13.096798 12.564550 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560900 16.157613 33 H 2.150605 3.228112 2.128866 7.340352 14.523653 34 H 5.852016 4.199254 4.459650 4.091583 11.162796 35 H 7.436397 6.922631 6.593581 5.452691 10.782521 36 H 6.025199 4.877269 4.034290 2.572551 9.729384 37 H 10.053635 8.034613 8.076669 3.349953 7.730834 38 H 11.848684 9.954043 9.787918 4.091142 5.633081 39 H 13.947636 12.179435 11.880914 5.839061 3.491421 40 H 12.490692 11.277780 10.588502 4.862314 3.493120 41 H 10.072693 8.805419 8.150397 2.479534 5.649043 42 H 3.933691 3.307774 2.068831 4.963547 12.162951 43 H 4.155323 2.793129 2.085135 5.137895 12.490897 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056006 3.614083 1.517783 0.000000 15 C 4.654854 4.120625 2.693073 1.573478 0.000000 16 C 5.038193 5.037469 3.893089 2.590238 1.478392 17 C 5.759795 5.733856 4.989419 3.827471 2.450419 18 C 6.331688 5.873823 5.309213 4.374399 2.812933 19 C 5.818020 4.965174 4.518236 3.898671 2.437181 20 C 4.878549 3.906476 3.186189 2.687682 1.468869 21 C 5.475392 4.790910 2.598834 1.468530 1.585099 22 C 6.609713 6.175654 3.886447 2.620482 2.680350 23 C 8.506555 8.407133 6.088697 4.793842 4.887823 24 C 8.795546 8.379671 6.047583 4.835642 4.717450 25 C 10.194085 9.650833 7.331274 6.190362 5.944767 26 C 11.282934 10.868213 8.495771 7.333907 7.184830 27 C 12.573554 12.061114 9.705415 8.585062 8.351770 28 C 12.879494 12.170502 9.899579 8.852740 8.472466 29 C 11.946566 11.104269 8.927281 7.939528 7.458261 30 C 10.582907 9.801026 7.599487 6.570236 6.128382 31 C 14.275233 13.507081 11.260951 10.247771 9.827298 32 H 1.080222 3.136796 4.463228 4.872366 5.422562 33 H 3.150749 1.079561 2.876238 4.063182 4.429519 34 H 5.114297 5.456716 4.160450 2.759037 2.218837 35 H 7.388904 6.923186 6.350475 5.378567 3.808660 36 H 5.948081 4.887854 2.756670 2.177050 2.211846 37 H 9.280633 9.331250 7.031292 5.734903 5.865356 38 H 11.217272 10.980708 8.581510 7.387984 7.381966 39 H 13.426791 12.996857 10.610770 9.476783 9.301056 40 H 12.369684 11.384691 9.321331 8.419795 7.838556 41 H 9.905304 8.995760 6.904424 5.948988 5.399702 42 H 4.146002 2.666483 1.086265 2.176918 2.909632 43 H 3.904388 3.175232 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639433 3.736325 4.063110 3.647045 2.644791 22 C 3.099927 4.140117 4.651117 4.587262 3.859703 23 C 4.749009 5.598099 6.322291 6.625519 6.125571 24 C 4.816335 5.540971 5.958130 6.140082 5.726269 25 C 6.051665 6.590518 6.814225 7.020213 6.768552 26 C 7.167254 7.706645 8.040062 8.342153 8.096235 27 C 8.355337 8.782886 8.981243 9.285595 9.141804 28 C 8.586437 8.895699 8.866569 9.092081 9.055705 29 C 7.689903 7.958255 7.780331 7.903475 7.898068 30 C 6.382026 6.755430 6.677990 6.777896 6.667319 31 C 9.942699 10.175564 10.060893 10.290307 10.328280 32 H 5.565088 6.211116 6.910007 6.552805 5.720072 33 H 5.519526 6.128496 6.022475 4.935706 3.927297 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389707 4.380089 3.703763 2.710573 37 H 5.578367 6.372513 7.184025 7.592900 7.136258 38 H 7.267366 7.897196 8.411177 8.766370 8.440123 39 H 9.239958 9.677508 9.946950 10.301766 10.149776 40 H 8.149497 8.314419 7.949835 7.997561 8.087881 41 H 5.790842 6.124753 5.892662 5.867777 5.777417 42 H 4.306613 5.248780 5.273358 4.272655 2.967530 43 H 4.679048 5.877251 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491334 5.521348 4.950597 3.765263 2.421938 30 C 5.131745 4.136490 3.768436 2.486132 1.399973 31 C 8.829006 7.727454 6.621138 5.705849 4.230073 32 H 6.300763 7.323046 9.049690 9.458543 10.885548 33 H 5.007834 6.460117 8.795752 8.607186 9.783356 34 H 2.958767 3.073027 4.309333 4.679916 6.007684 35 H 4.901602 5.297818 6.721009 6.270062 6.935889 36 H 1.085128 2.129156 4.479519 3.911480 4.949061 37 H 4.931959 3.482944 1.080086 2.211125 2.943510 38 H 6.288575 4.840790 2.737956 2.738087 2.162528 39 H 8.220290 6.865580 5.071768 4.653483 3.404588 40 H 6.952177 6.157072 5.889967 4.632744 3.404698 41 H 4.482508 3.743046 4.034688 2.678467 2.147337 42 H 2.758339 4.153780 6.486900 6.217218 7.368752 43 H 3.079318 4.114850 6.092302 6.150186 7.437994 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916816 13.233456 13.607444 12.724204 11.350957 33 H 11.054328 12.178777 12.173426 11.038282 9.790384 34 H 6.978895 8.239946 8.644946 7.892780 6.566245 35 H 8.115214 8.935448 8.728553 7.652052 6.682340 36 H 6.252249 7.321424 7.322276 6.251611 4.964219 37 H 2.923185 4.253367 5.283252 5.303827 4.304286 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610641 9.731576 9.776933 8.708670 7.441621 43 H 8.506156 9.732168 10.013842 9.130672 7.814684 31 32 33 34 35 31 C 0.000000 32 H 15.015947 0.000000 33 H 13.462112 4.166288 0.000000 34 H 10.032621 5.508598 6.080838 0.000000 35 H 9.832933 7.932013 7.018380 4.190829 0.000000 36 H 8.640096 6.871129 4.871150 3.968228 5.152908 37 H 6.623095 9.745346 9.773913 5.012572 7.523094 38 H 4.583196 11.782326 11.260473 6.919309 8.556554 39 H 2.675307 14.049693 13.151000 9.044135 9.888477 40 H 2.676166 13.188663 11.224762 8.475760 7.744364 41 H 4.596527 10.717823 8.918630 6.129800 5.927948 42 H 11.084924 5.195144 2.573225 4.783073 6.261051 43 H 11.377300 4.811191 3.529848 4.756752 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590240 2.280104 0.000000 39 H 8.311047 4.707121 2.454275 0.000000 40 H 6.582371 6.321491 4.956177 4.302434 0.000000 41 H 4.185653 4.775812 4.295743 4.955198 2.475998 42 H 2.492353 7.493155 8.823838 10.686763 8.987105 43 H 3.221965 6.970016 8.510242 10.583712 9.587292 41 42 43 41 H 0.000000 42 H 6.647878 0.000000 43 H 7.215521 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252944 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3148735296 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2807425451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000001 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2355 1844. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1993 750. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001734 -0.000000260 0.000000110 2 9 -0.000000193 -0.000002482 -0.000000167 3 9 -0.000001423 0.000001104 -0.000000056 4 8 0.000001465 0.000000481 0.000000162 5 1 0.000001690 0.000000684 0.000000159 6 7 0.000000339 0.000001898 0.000000221 7 7 0.000001307 0.000001346 0.000000200 8 7 0.000000553 0.000001819 0.000000141 9 7 0.000000016 0.000000026 -0.000000030 10 7 -0.000001767 -0.000001482 -0.000000172 11 6 0.000001259 0.000001446 0.000000123 12 6 0.000000015 0.000002193 0.000000123 13 6 0.000000452 0.000001856 0.000000182 14 6 0.000000726 0.000001158 0.000000094 15 6 -0.000000326 -0.000000087 0.000000020 16 6 0.000000158 -0.000000875 -0.000000087 17 6 -0.000000408 -0.000001641 -0.000000128 18 6 -0.000001601 -0.000001389 -0.000000183 19 6 -0.000001796 -0.000000459 -0.000000161 20 6 -0.000001045 0.000000245 -0.000000060 21 6 -0.000000072 0.000000663 0.000000039 22 6 0.000000518 0.000000127 0.000000023 23 6 0.000001367 -0.000000762 0.000000086 24 6 0.000000507 -0.000000478 -0.000000015 25 6 0.000000042 -0.000000721 -0.000000050 26 6 0.000000571 -0.000001084 0.000000058 27 6 0.000000148 -0.000001203 -0.000000069 28 6 -0.000000917 -0.000001057 -0.000000042 29 6 -0.000001485 -0.000000817 -0.000000128 30 6 -0.000000990 -0.000000451 -0.000000093 31 6 -0.000001277 -0.000001423 -0.000000410 32 1 0.000001707 0.000001121 0.000000215 33 1 -0.000000667 0.000002512 0.000000121 34 1 0.000000897 -0.000001014 -0.000000013 35 1 -0.000001967 -0.000002007 -0.000000249 36 1 -0.000000520 0.000001136 0.000000025 37 1 0.000001983 -0.000001082 0.000000071 38 1 0.000001371 -0.000001118 0.000000016 39 1 0.000000557 -0.000001507 -0.000000085 40 1 -0.000002211 -0.000000682 -0.000000228 41 1 -0.000001392 -0.000000309 -0.000000119 42 1 -0.000000278 0.000002174 0.000000126 43 1 0.000000952 0.000002398 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002512 RMS 0.000001007 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 0.000000044 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= -3.73D-11 DEPred=-1.12D-12 R= 3.33D+01 Trust test= 3.33D+01 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.38671601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73614 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55418 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87611 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00623 -0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00737 -0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 0.00000 0.00000 -0.00000 -0.00000 2.11505 A25 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11125 A26 2.02658 0.00000 0.00000 0.00000 0.00000 2.02658 A27 2.16561 -0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A30 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A31 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 0.00000 0.00000 -0.00000 -0.00000 2.08256 A33 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A34 2.10833 0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 -0.00000 0.00000 -0.00000 -0.00000 2.07570 A36 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06253 A39 2.16806 -0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 -0.00000 0.00000 0.00000 0.00000 2.12496 A41 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A44 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 -0.00000 0.00000 0.00000 0.00000 2.02750 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13129 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 -0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 0.00000 0.00000 -0.00000 -0.00000 2.24875 A55 1.99692 0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 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0.00000 0.00000 -2.58404 D41 2.44632 -0.00000 0.00000 0.00001 0.00001 2.44633 D42 -0.10411 -0.00000 0.00000 0.00001 0.00001 -0.10410 D43 0.07994 0.00000 0.00000 -0.00001 -0.00001 0.07994 D44 2.67474 0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 0.00000 0.00000 -0.00001 -0.00001 -2.39600 D46 0.19881 0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 -0.00001 -0.00001 -2.88749 D48 0.27081 0.00000 0.00000 -0.00001 -0.00001 0.27080 D49 -0.26608 -0.00000 0.00000 -0.00001 -0.00001 -0.26608 D50 2.89221 0.00000 0.00000 -0.00000 -0.00000 2.89220 D51 2.29320 -0.00000 0.00000 -0.00001 -0.00001 2.29319 D52 -0.83170 -0.00000 0.00000 -0.00001 -0.00001 -0.83171 D53 0.04287 0.00000 0.00000 0.00001 0.00001 0.04288 D54 3.07869 0.00000 0.00000 0.00001 0.00001 3.07870 D55 -2.52965 0.00000 0.00000 0.00001 0.00001 -2.52964 D56 0.50617 0.00000 0.00000 0.00001 0.00001 0.50617 D57 1.20081 0.00000 0.00000 0.00002 0.00002 1.20083 D58 -2.04656 0.00000 0.00000 0.00001 0.00001 -2.04654 D59 -0.22920 0.00000 0.00000 0.00000 0.00000 -0.22919 D60 -2.56898 0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13068 D64 -0.20537 0.00000 0.00000 0.00000 0.00000 -0.20536 D65 -0.02780 0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69895 D73 2.78065 0.00000 0.00000 -0.00001 -0.00001 2.78065 D74 -0.25188 0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06324 0.00000 0.00000 0.00004 0.00004 -0.06320 D76 3.06195 0.00000 0.00000 0.00004 0.00004 3.06199 D77 1.27096 0.00000 0.00000 0.00004 0.00004 1.27099 D78 -1.88704 0.00000 0.00000 0.00003 0.00003 -1.88700 D79 -2.67953 0.00000 0.00000 0.00004 0.00004 -2.67950 D80 0.44566 0.00000 0.00000 0.00003 0.00003 0.44569 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D83 -3.12179 0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95346 0.00000 0.00000 0.00003 0.00003 -2.95342 D86 0.18854 0.00000 0.00000 0.00004 0.00004 0.18857 D87 0.19847 0.00000 0.00000 0.00004 0.00004 0.19851 D88 -2.94272 0.00000 0.00000 0.00004 0.00004 -2.94268 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02159 D91 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.313344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708131 5.250729 7.303209 2 9 0 -1.091595 8.017538 3.885265 3 9 0 3.926349 9.708373 4.030379 4 8 0 3.114424 5.636637 4.849321 5 1 0 3.289033 5.419100 3.911987 6 7 0 5.231318 7.470065 0.931271 7 7 0 4.367632 6.040603 2.442210 8 7 0 4.965555 7.083303 3.066972 9 7 0 2.060528 7.508349 8.471411 10 7 0 -0.517491 9.401940 15.385852 11 6 0 4.550982 6.321884 1.164587 12 6 0 5.469478 7.922532 2.151263 13 6 0 4.957405 7.164338 4.517634 14 6 0 3.556739 6.923822 5.050506 15 6 0 2.444236 8.031718 4.946898 16 6 0 1.085430 7.559572 4.605768 17 6 0 0.142498 8.435649 4.209742 18 6 0 0.383108 9.855059 4.364005 19 6 0 1.672077 10.260703 4.334335 20 6 0 2.684713 9.396692 4.460491 21 6 0 3.107319 7.546315 6.302347 22 6 0 2.326284 6.878717 7.363701 23 6 0 1.051736 5.472438 8.871416 24 6 0 1.337756 6.723946 9.342312 25 6 0 0.940411 7.282699 10.649313 26 6 0 0.404835 6.470862 11.657056 27 6 0 0.026018 7.010872 12.875448 28 6 0 0.185196 8.382424 13.105084 29 6 0 0.725744 9.203170 12.109277 30 6 0 1.098966 8.652063 10.893503 31 6 0 -0.203395 8.946374 14.366490 32 1 0 4.181048 5.675178 0.382411 33 1 0 5.988376 8.832209 2.413340 34 1 0 0.853043 6.506359 4.692684 35 1 0 -0.451519 10.488822 4.658602 36 1 0 3.749375 8.320801 6.709087 37 1 0 0.490898 4.681427 9.347177 38 1 0 0.289976 5.404099 11.500384 39 1 0 -0.386414 6.375162 13.650500 40 1 0 0.849634 10.264957 12.289394 41 1 0 1.518031 9.281389 10.117665 42 1 0 5.348613 8.135681 4.806463 43 1 0 5.602516 6.381424 4.924237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213064 0.000000 3 F 5.958397 5.297146 0.000000 4 O 2.854496 4.928356 4.231894 0.000000 5 H 3.745395 5.093378 4.337978 0.977960 0.000000 6 N 7.611826 7.000361 4.039485 4.815997 4.106531 7 N 5.596977 5.982796 4.021139 2.743703 1.926106 8 N 5.649322 6.183160 2.983136 2.948949 2.508854 9 N 2.566267 5.588192 5.295674 4.211121 5.163578 10 N 9.354950 11.597830 12.197885 11.763792 12.728010 11 C 6.849222 6.489685 4.480094 4.013792 3.155271 12 C 6.915837 6.787007 3.016878 4.248661 3.757880 13 C 4.688188 6.141519 2.787940 2.416706 2.489203 14 C 3.360247 4.915386 2.988477 1.375851 1.905802 15 C 3.718595 3.691798 2.418231 2.488993 2.934364 16 C 3.604816 2.338439 3.608219 2.806031 3.149415 17 C 4.707914 1.342792 3.996189 4.132296 4.369086 18 C 5.620895 2.404252 3.561935 5.048832 5.322260 19 C 5.823689 3.587664 2.340770 4.871095 5.121918 20 C 5.120915 4.061213 1.350483 3.804452 4.060456 21 C 2.868652 4.867773 3.241473 2.399626 3.204978 22 C 1.742446 5.007827 4.655985 2.913079 3.869327 23 C 1.714434 5.994423 7.045721 4.523150 5.440981 24 C 2.542732 6.111832 6.619989 4.952348 5.915956 25 C 3.989325 7.100801 7.655717 6.409036 7.374319 26 C 4.705666 8.064257 9.002707 7.374486 8.331320 27 C 6.080910 9.115143 10.036152 8.708931 9.670814 28 C 6.766728 9.314956 9.904779 9.180269 10.145350 29 C 6.299616 8.505457 8.704464 8.434032 9.385371 30 C 4.983008 7.369978 7.497490 7.048900 7.999375 31 C 8.197662 10.559721 11.156640 10.608430 11.573044 32 H 7.361584 6.749623 5.444191 4.592653 3.649545 33 H 7.420128 7.277104 2.763048 4.940171 4.602359 34 H 3.020368 2.591757 4.487399 2.427920 2.779509 35 H 6.252652 2.667394 4.491047 6.024618 6.344387 36 H 3.734300 5.612569 3.021945 3.326654 4.056544 37 H 2.446133 6.592905 8.083369 5.293960 6.157516 38 H 4.432941 8.168772 9.356867 7.229675 8.159555 39 H 6.777875 9.927462 11.056987 9.500634 10.452828 40 H 7.123310 8.913397 8.831041 9.050155 9.980679 41 H 4.919708 6.873883 6.560286 6.602131 7.520915 42 H 5.273499 6.506831 2.257986 3.352411 3.524453 43 H 4.701512 6.969036 3.831071 2.598254 2.702392 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179798 6.620293 6.150432 0.000000 10 N 15.675327 14.237307 13.681911 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810233 15.408457 12 C 1.322811 2.200085 1.340435 7.192827 14.600918 13 C 3.609778 2.432694 1.452947 4.913511 12.373339 14 C 4.480033 2.870685 2.438156 3.779274 11.382434 15 C 4.920218 3.733290 3.284914 3.583760 10.937143 16 C 5.540608 4.214392 4.201202 3.987059 11.053230 17 C 6.129993 5.168382 5.137766 4.764510 11.237204 18 C 6.401329 5.841216 5.510331 5.019121 11.067859 19 C 5.660098 5.353074 4.748587 4.984150 11.299014 20 C 4.759463 4.262513 3.534955 4.476933 11.384975 21 C 5.776301 4.330845 3.759664 2.408745 9.954530 22 C 7.082730 5.393571 5.046730 1.301571 8.877423 23 C 9.192678 7.256216 7.183623 2.307076 7.767969 24 C 9.298502 7.566935 7.257407 1.377010 6.865710 25 C 10.624845 8.980266 8.586817 2.459438 5.389942 26 C 11.804059 10.040033 9.744988 3.737115 4.831752 27 C 13.037231 11.342112 10.982281 4.876706 3.509236 28 C 13.209750 11.690757 11.193894 5.074624 2.595204 29 C 12.175864 10.803581 10.209462 4.229436 3.510141 30 C 10.849863 9.430178 8.869392 2.845911 4.832852 31 C 14.567797 13.096803 12.564561 6.476513 1.159869 32 H 2.150799 2.100267 3.131316 8.560903 16.157608 33 H 2.150605 3.228113 2.128866 7.340355 14.523669 34 H 5.852030 4.199274 4.459659 4.091550 11.162733 35 H 7.436433 6.922664 6.593599 5.452625 10.782372 36 H 6.025203 4.877273 4.034291 2.572560 9.729402 37 H 10.053634 8.034612 8.076666 3.349954 7.730828 38 H 11.848681 9.954041 9.787911 4.091136 5.633081 39 H 13.947636 12.179436 11.880914 5.839058 3.491420 40 H 12.490698 11.277788 10.588522 4.862319 3.493120 41 H 10.072698 8.805426 8.150416 2.479542 5.649043 42 H 3.933690 3.307774 2.068831 4.963557 12.162980 43 H 4.155323 2.793127 2.085135 5.137907 12.490933 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056009 3.614083 1.517783 0.000000 15 C 4.654867 4.120629 2.693071 1.573477 0.000000 16 C 5.038218 5.037480 3.893092 2.590239 1.478393 17 C 5.759835 5.733876 4.989425 3.827473 2.450420 18 C 6.331727 5.873844 5.309216 4.374399 2.812932 19 C 5.818049 4.965189 4.518236 3.898670 2.437179 20 C 4.878564 3.906482 3.186190 2.687682 1.468869 21 C 5.475397 4.790912 2.598832 1.468531 1.585098 22 C 6.609716 6.175655 3.886447 2.620481 2.680346 23 C 8.506555 8.407131 6.088694 4.793841 4.887822 24 C 8.795547 8.379673 6.047588 4.835642 4.717438 25 C 10.194086 9.650838 7.331284 6.190363 5.944749 26 C 11.282935 10.868212 8.495772 7.333906 7.184820 27 C 12.573554 12.061116 9.705421 8.585062 8.351755 28 C 12.879494 12.170511 9.899597 8.852743 8.472441 29 C 11.946567 11.104282 8.927308 7.939534 7.458229 30 C 10.582908 9.801038 7.599512 6.570242 6.128351 31 C 14.275233 13.507091 11.260971 10.247775 9.827271 32 H 1.080222 3.136797 4.463228 4.872370 5.422577 33 H 3.150749 1.079561 2.876238 4.063181 4.429518 34 H 5.114318 5.456724 4.160453 2.759037 2.218837 35 H 7.388947 6.923207 6.350475 5.378564 3.808658 36 H 5.948086 4.887856 2.756667 2.177051 2.211846 37 H 9.280633 9.331248 7.031288 5.734902 5.865358 38 H 11.217272 10.980701 8.581499 7.387978 7.381963 39 H 13.426792 12.996857 10.610771 9.476782 9.301045 40 H 12.369685 11.384709 9.321366 8.419804 7.838517 41 H 9.905304 8.995776 6.904458 5.948996 5.399663 42 H 4.146002 2.666482 1.086265 2.176918 2.909628 43 H 3.904386 3.175232 1.092908 2.120222 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777398 2.384524 1.351616 0.000000 20 C 2.440045 2.729347 2.348785 1.337109 0.000000 21 C 2.639430 3.736318 4.063101 3.647039 2.644792 22 C 3.099915 4.140098 4.651099 4.587251 3.859702 23 C 4.749001 5.598084 6.322277 6.625512 6.125573 24 C 4.816304 5.540924 5.958084 6.140053 5.726259 25 C 6.051621 6.590450 6.814155 7.020170 6.768535 26 C 7.167228 7.706600 8.040015 8.342124 8.096225 27 C 8.355300 8.782825 8.981179 9.285555 9.141789 28 C 8.586377 8.895604 8.866470 9.092018 9.055679 29 C 7.689826 7.958135 7.780205 7.903394 7.898033 30 C 6.381953 6.755318 6.677873 6.777821 6.667286 31 C 9.942635 10.175461 10.060785 10.290238 10.328251 32 H 5.565118 6.211164 6.910055 6.552838 5.720090 33 H 5.519531 6.128508 6.022487 4.935712 3.927297 34 H 1.082042 2.111934 3.397449 3.859317 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478508 4.389701 4.380081 3.703759 2.710578 37 H 5.578363 6.372503 7.184016 7.592897 7.136263 38 H 7.267361 7.897183 8.411160 8.766359 8.440122 39 H 9.239931 9.677462 9.946901 10.301735 10.149765 40 H 8.149406 8.314276 7.949682 7.997461 8.087837 41 H 5.790751 6.124615 5.892516 5.867682 5.777374 42 H 4.306612 5.248780 5.273355 4.272651 2.967527 43 H 4.679051 5.877256 6.294618 5.553840 4.221431 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612344 2.217216 1.367414 0.000000 25 C 4.864267 3.588745 2.539755 1.475920 0.000000 26 C 6.093679 4.721357 3.029046 2.508472 1.400524 27 C 7.279202 5.973948 4.410346 3.779688 2.421918 28 C 7.450846 6.309428 5.209881 4.270527 2.794738 29 C 6.491340 5.521350 4.950593 3.765263 2.421938 30 C 5.131751 4.136493 3.768432 2.486132 1.399973 31 C 8.829008 7.727454 6.621135 5.705848 4.230073 32 H 6.300770 7.323050 9.049691 9.458544 10.885547 33 H 5.007833 6.460117 8.795750 8.607188 9.783362 34 H 2.958764 3.073015 4.309324 4.679886 6.007642 35 H 4.901589 5.297793 6.720989 6.270003 6.935799 36 H 1.085128 2.129157 4.479519 3.911486 4.949071 37 H 4.931960 3.482944 1.080086 2.211125 2.943508 38 H 6.288568 4.840785 2.737959 2.738085 2.162528 39 H 8.220287 6.865577 5.071768 4.653483 3.404588 40 H 6.952185 6.157075 5.889963 4.632744 3.404698 41 H 4.482518 3.743050 4.034684 2.678468 2.147337 42 H 2.758337 4.153781 6.486899 6.217226 7.368766 43 H 3.079313 4.114849 6.092297 6.150194 7.438011 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720099 2.453977 1.435335 2.454436 3.720807 32 H 11.916817 13.233456 13.607441 12.724199 11.350953 33 H 11.054328 12.178780 12.173438 11.038301 9.790400 34 H 6.978870 8.239911 8.644889 7.892708 6.566177 35 H 8.115152 8.935364 8.728423 7.651888 6.682190 36 H 6.252248 7.321428 7.322291 6.251637 4.964246 37 H 2.923187 4.253366 5.283247 5.303820 4.304279 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157154 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610644 9.731585 9.776956 8.708705 7.441653 43 H 8.506159 9.732179 10.013872 9.130715 7.814724 31 32 33 34 35 31 C 0.000000 32 H 15.015943 0.000000 33 H 13.462126 4.166288 0.000000 34 H 10.032560 5.508624 6.080841 0.000000 35 H 9.832792 7.932066 7.018392 4.190830 0.000000 36 H 8.640113 6.871135 4.871150 3.968226 5.152894 37 H 6.623090 9.745347 9.773911 5.012567 7.523079 38 H 4.583196 11.782328 11.260464 6.919306 8.556529 39 H 2.675307 14.049694 13.151000 9.044111 9.888411 40 H 2.676166 13.188656 11.224788 8.475675 7.744165 41 H 4.596527 10.717817 8.918653 6.129716 5.927764 42 H 11.084951 5.195144 2.573224 4.783073 6.261044 43 H 11.377333 4.811189 3.529849 4.756755 7.320699 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590228 2.280115 0.000000 39 H 8.311046 4.707123 2.454276 0.000000 40 H 6.582405 6.321483 4.956178 4.302434 0.000000 41 H 4.185693 4.775804 4.295743 4.955199 2.475998 42 H 2.492351 7.493153 8.823827 10.686766 8.987151 43 H 3.221957 6.970009 8.510227 10.583714 9.587349 41 42 43 41 H 0.000000 42 H 6.647922 0.000000 43 H 7.215574 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252958 0.0642918 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3157542084 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2816232048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000005 0.000011 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2527 1767. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 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 0.000001595 -0.000000304 0.000000018 2 9 -0.000000190 -0.000002534 -0.000000200 3 9 -0.000001373 0.000001117 0.000000043 4 8 0.000001437 0.000000426 0.000000164 5 1 0.000001704 0.000000691 0.000000170 6 7 0.000000459 0.000001826 0.000000077 7 7 0.000001259 0.000001449 0.000000296 8 7 0.000000624 0.000001710 0.000000155 9 7 -0.000000007 0.000000011 0.000000173 10 7 -0.000001724 -0.000001518 -0.000000287 11 6 0.000001250 0.000001552 0.000000121 12 6 -0.000000130 0.000002135 0.000000186 13 6 0.000000420 0.000001804 0.000000135 14 6 0.000000965 0.000001391 0.000000088 15 6 -0.000000426 -0.000000272 -0.000000096 16 6 0.000000251 -0.000000948 -0.000000041 17 6 -0.000000476 -0.000001354 -0.000000132 18 6 -0.000001613 -0.000001646 -0.000000242 19 6 -0.000001753 -0.000000309 -0.000000165 20 6 -0.000001111 0.000000275 -0.000000006 21 6 -0.000000170 0.000000559 0.000000131 22 6 0.000000553 0.000000047 0.000000048 23 6 0.000001389 -0.000000680 0.000000058 24 6 0.000000586 -0.000000402 -0.000000034 25 6 0.000000012 -0.000000701 -0.000000055 26 6 0.000000550 -0.000001017 -0.000000051 27 6 0.000000091 -0.000001386 -0.000000160 28 6 -0.000000880 -0.000001080 -0.000000160 29 6 -0.000001363 -0.000000747 -0.000000206 30 6 -0.000000921 -0.000000596 -0.000000138 31 6 -0.000001385 -0.000001260 0.000000025 32 1 0.000001696 0.000001137 0.000000196 33 1 -0.000000674 0.000002521 0.000000097 34 1 0.000000878 -0.000001043 -0.000000006 35 1 -0.000001962 -0.000001994 -0.000000308 36 1 -0.000000538 0.000001192 -0.000000012 37 1 0.000002012 -0.000001081 0.000000036 38 1 0.000001318 -0.000001089 0.000000015 39 1 0.000000502 -0.000001496 -0.000000050 40 1 -0.000002163 -0.000000664 -0.000000175 41 1 -0.000001355 -0.000000315 -0.000000096 42 1 -0.000000277 0.000002209 0.000000141 43 1 0.000000940 0.000002383 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002534 RMS 0.000001006 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 0.000000062 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= 6.18D-11 DEPred=-2.31D-11 R=-2.67D+00 Trust test=-2.67D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-9.64314923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36339 0.63661 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 -0.00000 0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 -0.00000 0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 -0.00000 0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 0.00000 2.04007 R18 2.86819 -0.00000 -0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 -0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 -0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 0.00000 -0.00000 2.79376 R24 2.77576 0.00000 -0.00000 0.00000 0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73614 -0.00000 -0.00000 0.00000 -0.00000 2.73613 R29 2.55418 0.00000 0.00000 -0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 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-0.00000 0.02158 D91 0.00883 0.00000 -0.00000 0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 -0.00000 0.00000 3.13434 D94 -0.00618 -0.00000 0.00000 -0.00000 0.00000 -0.00618 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 -0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 -0.00000 0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 -0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 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 0.000029 0.000004 NO Predicted change in Energy=-3.785429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708103 5.250742 7.303200 2 9 0 -1.091595 8.017502 3.885219 3 9 0 3.926336 9.708378 4.030382 4 8 0 3.114431 5.636639 4.849330 5 1 0 3.289043 5.419101 3.911996 6 7 0 5.231335 7.470070 0.931282 7 7 0 4.367640 6.040611 2.442220 8 7 0 4.965561 7.083312 3.066983 9 7 0 2.060522 7.508352 8.471414 10 7 0 -0.517450 9.401932 15.385876 11 6 0 4.550996 6.321890 1.164598 12 6 0 5.469488 7.922540 2.151275 13 6 0 4.957404 7.164351 4.517645 14 6 0 3.556737 6.923829 5.050511 15 6 0 2.444225 8.031714 4.946889 16 6 0 1.085426 7.559556 4.605748 17 6 0 0.142492 8.435625 4.209707 18 6 0 0.383089 9.855037 4.363965 19 6 0 1.672055 10.260692 4.334307 20 6 0 2.684696 9.396689 4.460479 21 6 0 3.107302 7.546324 6.302345 22 6 0 2.326269 6.878724 7.363699 23 6 0 1.051714 5.472448 8.871411 24 6 0 1.337747 6.723951 9.342313 25 6 0 0.940412 7.282701 10.649318 26 6 0 0.404807 6.470869 11.657050 27 6 0 0.026000 7.010875 12.875447 28 6 0 0.185217 8.382420 13.105099 29 6 0 0.725795 9.203161 12.109303 30 6 0 1.099005 8.652058 10.893525 31 6 0 -0.203362 8.946367 14.366510 32 1 0 4.181066 5.675182 0.382421 33 1 0 5.988385 8.832217 2.413353 34 1 0 0.853046 6.506343 4.692666 35 1 0 -0.451547 10.488795 4.658549 36 1 0 3.749348 8.320818 6.709085 37 1 0 0.490873 4.681438 9.347169 38 1 0 0.289915 5.404111 11.500365 39 1 0 -0.386455 6.375169 13.650489 40 1 0 0.849716 10.264943 12.289433 41 1 0 1.518091 9.281380 10.117696 42 1 0 5.348605 8.135697 4.806474 43 1 0 5.602517 6.381441 4.924253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213048 0.000000 3 F 5.958391 5.297147 0.000000 4 O 2.854497 4.928354 4.231894 0.000000 5 H 3.745395 5.093368 4.337979 0.977960 0.000000 6 N 7.611828 7.000347 4.039488 4.816000 4.106535 7 N 5.596978 5.982774 4.021134 2.743703 1.926107 8 N 5.649326 6.183151 2.983135 2.948950 2.508856 9 N 2.566267 5.588225 5.295672 4.211120 5.163577 10 N 9.354951 11.597905 12.197884 11.763791 12.728010 11 C 6.849222 6.489662 4.480092 4.013794 3.155274 12 C 6.915841 6.787001 3.016882 4.248663 3.757883 13 C 4.688195 6.141516 2.787939 2.416706 2.489204 14 C 3.360250 4.915385 2.988475 1.375851 1.905802 15 C 3.718587 3.691798 2.418230 2.488992 2.934360 16 C 3.604803 2.338439 3.608219 2.806030 3.149407 17 C 4.707900 1.342792 3.996190 4.132295 4.369077 18 C 5.620881 2.404252 3.561935 5.048831 5.322253 19 C 5.823678 3.587665 2.340770 4.871095 5.121914 20 C 5.120906 4.061213 1.350482 3.804452 4.060453 21 C 2.868652 4.867776 3.241468 2.399625 3.204977 22 C 1.742446 5.007837 4.655980 2.913078 3.869326 23 C 1.714434 5.994430 7.045716 4.523151 5.440981 24 C 2.542732 6.111861 6.619985 4.952348 5.915955 25 C 3.989325 7.100847 7.655714 6.409036 7.374319 26 C 4.705666 8.064282 9.002705 7.374486 8.331319 27 C 6.080910 9.115180 10.036150 8.708931 9.670814 28 C 6.766729 9.315020 9.904778 9.180269 10.145350 29 C 6.299617 8.505543 8.704463 8.434031 9.385371 30 C 4.983009 7.370057 7.497489 7.048899 7.999376 31 C 8.197664 10.559792 11.156639 10.608429 11.573044 32 H 7.361582 6.749594 5.444188 4.592655 3.649546 33 H 7.420134 7.277105 2.763058 4.940174 4.602363 34 H 3.020355 2.591756 4.487400 2.427919 2.779500 35 H 6.252637 2.667394 4.491046 6.024618 6.344380 36 H 3.734304 5.612571 3.021936 3.326654 4.056544 37 H 2.446132 6.592908 8.083363 5.293961 6.157516 38 H 4.432941 8.168772 9.356864 7.229677 8.159554 39 H 6.777875 9.927486 11.056985 9.500633 10.452827 40 H 7.123311 8.913500 8.831040 9.050153 9.980679 41 H 4.919709 6.873981 6.560286 6.602130 7.520916 42 H 5.273506 6.506831 2.257985 3.352411 3.524454 43 H 4.701524 6.969033 3.831070 2.598252 2.702392 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179798 6.620290 6.150429 0.000000 10 N 15.675327 14.237303 13.681904 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810231 15.408457 12 C 1.322811 2.200085 1.340435 7.192826 14.600913 13 C 3.609779 2.432694 1.452947 4.913507 12.373327 14 C 4.480033 2.870682 2.438155 3.779273 11.382432 15 C 4.920215 3.733280 3.284912 3.583771 10.937159 16 C 5.540601 4.214377 4.201196 3.987080 11.053267 17 C 6.129982 5.168362 5.137758 4.764538 11.237261 18 C 6.401317 5.841198 5.510323 5.019148 11.067917 19 C 5.660090 5.353060 4.748582 4.984168 11.299051 20 C 4.759460 4.262502 3.534952 4.476942 11.384993 21 C 5.776301 4.330841 3.759664 2.408744 9.954528 22 C 7.082731 5.393568 5.046730 1.301571 8.877423 23 C 9.192680 7.256216 7.183624 2.307076 7.767971 24 C 9.298503 7.566934 7.257406 1.377009 6.865711 25 C 10.624846 8.980264 8.586814 2.459437 5.389942 26 C 11.804061 10.040032 9.744989 3.737117 4.831753 27 C 13.037233 11.342110 10.982280 4.876707 3.509237 28 C 13.209750 11.690753 11.193888 5.074623 2.595204 29 C 12.175863 10.803576 10.209453 4.229434 3.510141 30 C 10.849862 9.430173 8.869384 2.845909 4.832852 31 C 14.567797 13.096800 12.564555 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157610 33 H 2.150605 3.228112 2.128866 7.340356 14.523663 34 H 5.852024 4.199260 4.459654 4.091572 11.162770 35 H 7.436421 6.922645 6.593591 5.452657 10.782447 36 H 6.025202 4.877270 4.034290 2.572555 9.729392 37 H 10.053636 8.034612 8.076668 3.349953 7.730831 38 H 11.848684 9.954042 9.787916 4.091140 5.633081 39 H 13.947638 12.179435 11.880915 5.839060 3.491420 40 H 12.490696 11.277782 10.588510 4.862316 3.493120 41 H 10.072696 8.805421 8.150404 2.479537 5.649043 42 H 3.933690 3.307774 2.068831 4.963551 12.162964 43 H 4.155322 2.793130 2.085135 5.137899 12.490913 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056008 3.614084 1.517783 0.000000 15 C 4.654858 4.120630 2.693072 1.573477 0.000000 16 C 5.038204 5.037478 3.893091 2.590239 1.478393 17 C 5.759815 5.733871 4.989423 3.827472 2.450420 18 C 6.331708 5.873839 5.309215 4.374399 2.812932 19 C 5.818034 4.965186 4.518236 3.898670 2.437179 20 C 4.878555 3.906482 3.186189 2.687681 1.468869 21 C 5.475394 4.790913 2.598833 1.468531 1.585098 22 C 6.609714 6.175656 3.886447 2.620482 2.680348 23 C 8.506556 8.407134 6.088696 4.793842 4.887822 24 C 8.795547 8.379673 6.047585 4.835642 4.717445 25 C 10.194086 9.650837 7.331279 6.190363 5.944760 26 C 11.282935 10.868215 8.495773 7.333907 7.184826 27 C 12.573554 12.061117 9.705418 8.585063 8.351764 28 C 12.879494 12.170508 9.899587 8.852741 8.472456 29 C 11.946567 11.104276 8.927292 7.939531 7.458248 30 C 10.582908 9.801032 7.599497 6.570238 6.128370 31 C 14.275233 13.507087 11.260960 10.247773 9.827287 32 H 1.080222 3.136796 4.463228 4.872368 5.422567 33 H 3.150749 1.079561 2.876238 4.063183 4.429523 34 H 5.114306 5.456722 4.160452 2.759038 2.218837 35 H 7.388926 6.923203 6.350475 5.378564 3.808659 36 H 5.948083 4.887856 2.756669 2.177050 2.211846 37 H 9.280633 9.331250 7.031291 5.734903 5.865356 38 H 11.217273 10.980707 8.581507 7.387982 7.381964 39 H 13.426792 12.996859 10.610772 9.476783 9.301051 40 H 12.369685 11.384700 9.321344 8.419799 7.838541 41 H 9.905304 8.995767 6.904437 5.948990 5.399688 42 H 4.146002 2.666482 1.086265 2.176918 2.909631 43 H 3.904388 3.175230 1.092908 2.120222 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639432 3.736320 4.063104 3.647040 2.644791 22 C 3.099922 4.140107 4.651106 4.587255 3.859702 23 C 4.749004 5.598088 6.322280 6.625512 6.125571 24 C 4.816321 5.540948 5.958105 6.140067 5.726264 25 C 6.051646 6.590486 6.814190 7.020192 6.768545 26 C 7.167241 7.706620 8.040034 8.342136 8.096231 27 C 8.355319 8.782854 8.981208 9.285573 9.141797 28 C 8.586411 8.895654 8.866520 9.092050 9.055694 29 C 7.689871 7.958202 7.780273 7.903439 7.898054 30 C 6.381997 6.755382 6.677937 6.777863 6.667306 31 C 9.942671 10.175516 10.060841 10.290273 10.328268 32 H 5.565100 6.211138 6.910030 6.552819 5.720078 33 H 5.519534 6.128510 6.022490 4.935718 3.927304 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308401 2.183999 1.088598 2.160289 3.326852 36 H 3.478509 4.389702 4.380082 3.703758 2.710574 37 H 5.578363 6.372504 7.184015 7.592894 7.136259 38 H 7.267361 7.897183 8.411161 8.766360 8.440121 39 H 9.239944 9.677481 9.946920 10.301747 10.149771 40 H 8.149460 8.314358 7.949768 7.997517 8.087864 41 H 5.790807 6.124697 5.892599 5.867737 5.777401 42 H 4.306613 5.248781 5.273357 4.272653 2.967529 43 H 4.679050 5.877254 6.294618 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539756 1.475920 0.000000 26 C 6.093680 4.721358 3.029045 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450845 6.309428 5.209882 4.270528 2.794738 29 C 6.491336 5.521348 4.950595 3.765263 2.421938 30 C 5.131747 4.136491 3.768434 2.486132 1.399973 31 C 8.829007 7.727454 6.621136 5.705848 4.230073 32 H 6.300766 7.323048 9.049691 9.458544 10.885547 33 H 5.007836 6.460120 8.795753 8.607189 9.783361 34 H 2.958766 3.073023 4.309329 4.679904 6.007668 35 H 4.901593 5.297802 6.720993 6.270029 6.935842 36 H 1.085128 2.129156 4.479519 3.911483 4.949065 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288573 4.840788 2.737957 2.738086 2.162528 39 H 8.220290 6.865579 5.071768 4.653483 3.404588 40 H 6.952180 6.157073 5.889965 4.632744 3.404698 41 H 4.482511 3.743048 4.034687 2.678468 2.147337 42 H 2.758338 4.153780 6.486900 6.217222 7.368758 43 H 3.079316 4.114849 6.092301 6.150189 7.438001 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916816 13.233456 13.607442 12.724202 11.350955 33 H 11.054331 12.178782 12.173434 11.038293 9.790393 34 H 6.978883 8.239931 8.644923 7.892752 6.566219 35 H 8.115176 8.935401 8.728488 7.651976 6.682270 36 H 6.252249 7.321427 7.322282 6.251621 4.964229 37 H 2.923186 4.253366 5.283250 5.303824 4.304283 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610643 9.731581 9.776943 8.708684 7.441634 43 H 8.506159 9.732174 10.013855 9.130688 7.814699 31 32 33 34 35 31 C 0.000000 32 H 15.015945 0.000000 33 H 13.462121 4.166288 0.000000 34 H 10.032596 5.508608 6.080844 0.000000 35 H 9.832863 7.932039 7.018395 4.190830 0.000000 36 H 8.640103 6.871132 4.871153 3.968228 5.152897 37 H 6.623093 9.745346 9.773915 5.012569 7.523079 38 H 4.583196 11.782327 11.260473 6.919306 8.556531 39 H 2.675307 14.049693 13.151004 9.044124 9.888435 40 H 2.676166 13.188660 11.224775 8.475728 7.744275 41 H 4.596527 10.717820 8.918641 6.129769 5.927867 42 H 11.084936 5.195144 2.573225 4.783074 6.261047 43 H 11.377314 4.811191 3.529846 4.756754 7.320699 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590237 2.280108 0.000000 39 H 8.311048 4.707121 2.454275 0.000000 40 H 6.582384 6.321488 4.956177 4.302434 0.000000 41 H 4.185667 4.775809 4.295743 4.955199 2.475998 42 H 2.492353 7.493155 8.823836 10.686767 8.987123 43 H 3.221962 6.970014 8.510238 10.583715 9.587314 41 42 43 41 H 0.000000 42 H 6.647894 0.000000 43 H 7.215540 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252950 0.0642916 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3153046041 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2811736104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000007 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1804. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1804. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2234 212. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001677 -0.000000357 0.000000113 2 9 0.000000002 -0.000002464 -0.000000133 3 9 -0.000001607 0.000001013 0.000000065 4 8 0.000001459 0.000000479 0.000000124 5 1 0.000001693 0.000000694 0.000000202 6 7 0.000000354 0.000001896 0.000000071 7 7 0.000001406 0.000001469 0.000000241 8 7 0.000000542 0.000001688 0.000000155 9 7 -0.000000130 0.000000080 0.000000163 10 7 -0.000001733 -0.000001533 -0.000000316 11 6 0.000001186 0.000001448 0.000000185 12 6 -0.000000048 0.000002151 0.000000252 13 6 0.000000456 0.000001878 0.000000092 14 6 0.000000768 0.000001022 0.000000076 15 6 -0.000000054 0.000000189 -0.000000017 16 6 0.000000094 -0.000000958 -0.000000091 17 6 -0.000000845 -0.000001524 -0.000000227 18 6 -0.000001361 -0.000001404 -0.000000218 19 6 -0.000001605 -0.000000750 -0.000000071 20 6 -0.000001169 0.000000595 -0.000000238 21 6 0.000000037 0.000000660 0.000000063 22 6 0.000000493 0.000000029 -0.000000019 23 6 0.000001445 -0.000000612 0.000000087 24 6 0.000000495 -0.000000544 0.000000004 25 6 0.000000053 -0.000000686 -0.000000081 26 6 0.000000629 -0.000001009 -0.000000066 27 6 0.000000141 -0.000001458 -0.000000112 28 6 -0.000000861 -0.000001176 -0.000000257 29 6 -0.000001399 -0.000000672 -0.000000361 30 6 -0.000000989 -0.000000611 -0.000000134 31 6 -0.000001448 -0.000001174 0.000000185 32 1 0.000001696 0.000001127 0.000000187 33 1 -0.000000649 0.000002557 0.000000118 34 1 0.000000867 -0.000001187 -0.000000002 35 1 -0.000002037 -0.000001983 -0.000000245 36 1 -0.000000518 0.000001152 0.000000040 37 1 0.000002018 -0.000001061 0.000000041 38 1 0.000001416 -0.000001113 0.000000058 39 1 0.000000583 -0.000001504 -0.000000013 40 1 -0.000002270 -0.000000630 -0.000000197 41 1 -0.000001440 -0.000000300 -0.000000107 42 1 -0.000000284 0.000002189 0.000000138 43 1 0.000000938 0.000002395 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002557 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000091 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= -4.41D-11 DEPred=-3.79D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.78852565D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44679 0.55321 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 -0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 -0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 -0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 -0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 -0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 -0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 -0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 -0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 -0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 -0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 0.00000 2.04904 R41 2.64509 0.00000 -0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 -0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 -0.00000 0.00000 0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 -0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 -0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 0.00000 1.86592 A3 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0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 0.00000 0.00152 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 0.000017 0.000004 NO Predicted change in Energy=-3.074396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708119 5.250733 7.303206 2 9 0 -1.091591 8.017521 3.885236 3 9 0 3.926348 9.708376 4.030391 4 8 0 3.114427 5.636637 4.849326 5 1 0 3.289037 5.419100 3.911992 6 7 0 5.231320 7.470072 0.931276 7 7 0 4.367630 6.040610 2.442214 8 7 0 4.965556 7.083308 3.066977 9 7 0 2.060526 7.508349 8.471414 10 7 0 -0.517476 9.401939 15.385862 11 6 0 4.550980 6.321893 1.164592 12 6 0 5.469480 7.922538 2.151269 13 6 0 4.957406 7.164342 4.517639 14 6 0 3.556739 6.923824 5.050510 15 6 0 2.444233 8.031715 4.946896 16 6 0 1.085431 7.559564 4.605758 17 6 0 0.142499 8.435637 4.209721 18 6 0 0.383103 9.855048 4.363980 19 6 0 1.672070 10.260698 4.334321 20 6 0 2.684708 9.396690 4.460489 21 6 0 3.107312 7.546317 6.302348 22 6 0 2.326278 6.878719 7.363701 23 6 0 1.051727 5.472441 8.871415 24 6 0 1.337753 6.723947 9.342314 25 6 0 0.940412 7.282700 10.649316 26 6 0 0.404825 6.470864 11.657055 27 6 0 0.026012 7.010873 12.875449 28 6 0 0.185204 8.382423 13.105091 29 6 0 0.725764 9.203167 12.109287 30 6 0 1.098981 8.652061 10.893512 31 6 0 -0.203382 8.946373 14.366499 32 1 0 4.181045 5.675189 0.382414 33 1 0 5.988380 8.832213 2.413348 34 1 0 0.853046 6.506351 4.692676 35 1 0 -0.451530 10.488809 4.658566 36 1 0 3.749364 8.320807 6.709088 37 1 0 0.490888 4.681431 9.347175 38 1 0 0.289954 5.404104 11.500379 39 1 0 -0.386429 6.375166 13.650498 40 1 0 0.849666 10.264952 12.289409 41 1 0 1.518054 9.281385 10.117677 42 1 0 5.348612 8.135684 4.806470 43 1 0 5.602516 6.381427 4.924242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213061 0.000000 3 F 5.958392 5.297148 0.000000 4 O 2.854497 4.928353 4.231894 0.000000 5 H 3.745395 5.093369 4.337980 0.977960 0.000000 6 N 7.611827 7.000341 4.039488 4.815998 4.106533 7 N 5.596977 5.982774 4.021137 2.743702 1.926106 8 N 5.649324 6.183149 2.983136 2.948949 2.508855 9 N 2.566268 5.588213 5.295667 4.211120 5.163577 10 N 9.354951 11.597871 12.197876 11.763792 12.728010 11 C 6.849221 6.489658 4.480094 4.013792 3.155272 12 C 6.915839 6.786996 3.016881 4.248662 3.757881 13 C 4.688192 6.141515 2.787938 2.416706 2.489203 14 C 3.360249 4.915385 2.988475 1.375851 1.905802 15 C 3.718592 3.691797 2.418230 2.488992 2.934362 16 C 3.604812 2.338439 3.608220 2.806030 3.149409 17 C 4.707911 1.342792 3.996190 4.132294 4.369078 18 C 5.620892 2.404252 3.561935 5.048830 5.322253 19 C 5.823687 3.587665 2.340769 4.871095 5.121915 20 C 5.120911 4.061213 1.350483 3.804452 4.060454 21 C 2.868652 4.867776 3.241466 2.399625 3.204977 22 C 1.742446 5.007835 4.655979 2.913079 3.869327 23 C 1.714434 5.994433 7.045715 4.523151 5.440982 24 C 2.542733 6.111852 6.619982 4.952348 5.915956 25 C 3.989325 7.100829 7.655709 6.409036 7.374319 26 C 4.705666 8.064278 9.002700 7.374487 8.331320 27 C 6.080910 9.115169 10.036144 8.708932 9.670814 28 C 6.766729 9.314992 9.904771 9.180269 10.145350 29 C 6.299617 8.505501 8.704455 8.434031 9.385371 30 C 4.983008 7.370019 7.497481 7.048900 7.999375 31 C 8.197664 10.559761 11.156632 10.608430 11.573045 32 H 7.361582 6.749590 5.444190 4.592653 3.649545 33 H 7.420131 7.277098 2.763054 4.940172 4.602361 34 H 3.020363 2.591757 4.487401 2.427919 2.779503 35 H 6.252651 2.667393 4.491046 6.024618 6.344381 36 H 3.734302 5.612572 3.021934 3.326654 4.056544 37 H 2.446133 6.592914 8.083362 5.293961 6.157517 38 H 4.432942 8.168783 9.356860 7.229677 8.159555 39 H 6.777875 9.927483 11.056979 9.500634 10.452828 40 H 7.123310 8.913447 8.831032 9.050154 9.980678 41 H 4.919708 6.873930 6.560278 6.602130 7.520914 42 H 5.273503 6.506831 2.257984 3.352411 3.524453 43 H 4.701518 6.969032 3.831069 2.598252 2.702390 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179797 6.620290 6.150430 0.000000 10 N 15.675325 14.237304 13.681908 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408454 12 C 1.322811 2.200085 1.340435 7.192826 14.600914 13 C 3.609779 2.432694 1.452947 4.913510 12.373335 14 C 4.480032 2.870682 2.438155 3.779274 11.382434 15 C 4.920213 3.733281 3.284911 3.583765 10.937150 16 C 5.540598 4.214378 4.201195 3.987070 11.053248 17 C 6.129976 5.168362 5.137756 4.764527 11.237234 18 C 6.401310 5.841197 5.510321 5.019139 11.067892 19 C 5.660084 5.353060 4.748580 4.984161 11.299033 20 C 4.759457 4.262504 3.534952 4.476936 11.384981 21 C 5.776299 4.330842 3.759664 2.408744 9.954529 22 C 7.082729 5.393569 5.046730 1.301571 8.877423 23 C 9.192678 7.256215 7.183624 2.307075 7.767970 24 C 9.298501 7.566934 7.257406 1.377009 6.865711 25 C 10.624843 8.980264 8.586816 2.459437 5.389942 26 C 11.804059 10.040032 9.744988 3.737115 4.831753 27 C 13.037230 11.342110 10.982280 4.876706 3.509237 28 C 13.209748 11.690754 11.193891 5.074623 2.595205 29 C 12.175861 10.803577 10.209457 4.229435 3.510142 30 C 10.849860 9.430174 8.869387 2.845910 4.832852 31 C 14.567795 13.096801 12.564558 6.476513 1.159869 32 H 2.150799 2.100267 3.131316 8.560899 16.157606 33 H 2.150605 3.228112 2.128866 7.340355 14.523666 34 H 5.852023 4.199262 4.459654 4.091561 11.162749 35 H 7.436413 6.922644 6.593589 5.452648 10.782417 36 H 6.025201 4.877270 4.034290 2.572558 9.729397 37 H 10.053635 8.034612 8.076667 3.349953 7.730830 38 H 11.848682 9.954042 9.787913 4.091137 5.633082 39 H 13.947635 12.179436 11.880914 5.839059 3.491420 40 H 12.490693 11.277783 10.588516 4.862317 3.493120 41 H 10.072693 8.805421 8.150410 2.479539 5.649043 42 H 3.933691 3.307774 2.068831 4.963555 12.162974 43 H 4.155323 2.793128 2.085135 5.137906 12.490928 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056007 3.614083 1.517783 0.000000 15 C 4.654858 4.120627 2.693072 1.573477 0.000000 16 C 5.038203 5.037475 3.893091 2.590239 1.478392 17 C 5.759812 5.733866 4.989422 3.827472 2.450420 18 C 6.331704 5.873833 5.309214 4.374399 2.812932 19 C 5.818031 4.965181 4.518236 3.898671 2.437180 20 C 4.878554 3.906479 3.186190 2.687682 1.468869 21 C 5.475393 4.790911 2.598833 1.468531 1.585098 22 C 6.609713 6.175655 3.886448 2.620482 2.680348 23 C 8.506555 8.407132 6.088696 4.793842 4.887823 24 C 8.795545 8.379672 6.047588 4.835642 4.717442 25 C 10.194084 9.650836 7.331283 6.190363 5.944754 26 C 11.282933 10.868212 8.495773 7.333906 7.184823 27 C 12.573553 12.061116 9.705420 8.585063 8.351759 28 C 12.879492 12.170508 9.899594 8.852742 8.472447 29 C 11.946564 11.104277 8.927302 7.939532 7.458236 30 C 10.582905 9.801034 7.599506 6.570240 6.128358 31 C 14.275231 13.507088 11.260968 10.247774 9.827278 32 H 1.080222 3.136796 4.463228 4.872367 5.422567 33 H 3.150749 1.079561 2.876238 4.063182 4.429519 34 H 5.114306 5.456720 4.160452 2.759037 2.218837 35 H 7.388921 6.923196 6.350475 5.378565 3.808659 36 H 5.948083 4.887855 2.756669 2.177050 2.211846 37 H 9.280632 9.331249 7.031290 5.734902 5.865358 38 H 11.217272 10.980703 8.581503 7.387980 7.381965 39 H 13.426791 12.996857 10.610772 9.476783 9.301048 40 H 12.369681 11.384703 9.321358 8.419801 7.838526 41 H 9.905300 8.995770 6.904450 5.948993 5.399672 42 H 4.146002 2.666482 1.086265 2.176918 2.909631 43 H 3.904388 3.175232 1.092908 2.120222 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639431 3.736321 4.063105 3.647042 2.644791 22 C 3.099920 4.140106 4.651106 4.587256 3.859701 23 C 4.749005 5.598091 6.322284 6.625516 6.125572 24 C 4.816314 5.540941 5.958100 6.140063 5.726261 25 C 6.051634 6.590472 6.814178 7.020183 6.768538 26 C 7.167237 7.706616 8.040032 8.342133 8.096227 27 C 8.355311 8.782845 8.981200 9.285567 9.141792 28 C 8.586394 8.895632 8.866499 9.092035 9.055684 29 C 7.689847 7.958169 7.780241 7.903416 7.898040 30 C 6.381973 6.755351 6.677907 6.777842 6.667293 31 C 9.942652 10.175491 10.060817 10.290256 10.328257 32 H 5.565100 6.211136 6.910026 6.552817 5.720078 33 H 5.519530 6.128503 6.022482 4.935710 3.927298 34 H 1.082042 2.111934 3.397449 3.859318 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478509 4.389703 4.380084 3.703761 2.710575 37 H 5.578366 6.372509 7.184022 7.592899 7.136261 38 H 7.267365 7.897191 8.411169 8.766364 8.440121 39 H 9.239940 9.677478 9.946918 10.301745 10.149767 40 H 8.149430 8.314315 7.949725 7.997487 8.087846 41 H 5.790776 6.124654 5.892557 5.867707 5.777383 42 H 4.306613 5.248781 5.273357 4.272654 2.967529 43 H 4.679049 5.877253 6.294618 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612344 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093679 4.721357 3.029046 2.508472 1.400524 27 C 7.279202 5.973948 4.410346 3.779688 2.421918 28 C 7.450846 6.309428 5.209882 4.270527 2.794738 29 C 6.491338 5.521349 4.950594 3.765263 2.421938 30 C 5.131749 4.136492 3.768433 2.486132 1.399973 31 C 8.829008 7.727454 6.621136 5.705849 4.230073 32 H 6.300765 7.323047 9.049690 9.458542 10.885544 33 H 5.007834 6.460118 8.795751 8.607188 9.783361 34 H 2.958765 3.073019 4.309328 4.679895 6.007654 35 H 4.901595 5.297804 6.720999 6.270025 6.935829 36 H 1.085128 2.129157 4.479519 3.911484 4.949068 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288570 4.840786 2.737959 2.738086 2.162528 39 H 8.220288 6.865578 5.071769 4.653483 3.404588 40 H 6.952183 6.157074 5.889964 4.632744 3.404698 41 H 4.482515 3.743049 4.034685 2.678467 2.147336 42 H 2.758339 4.153781 6.486900 6.217224 7.368763 43 H 3.079316 4.114851 6.092300 6.150194 7.438009 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916815 13.233454 13.607438 12.724196 11.350950 33 H 11.054328 12.178780 12.173435 11.038296 9.790396 34 H 6.978878 8.239921 8.644905 7.892727 6.566195 35 H 8.115175 8.935393 8.728464 7.651937 6.682236 36 H 6.252248 7.321427 7.322287 6.251629 4.964238 37 H 2.923187 4.253367 5.283248 5.303822 4.304281 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610643 9.731583 9.776951 8.708696 7.441646 43 H 8.506160 9.732179 10.013868 9.130707 7.814716 31 32 33 34 35 31 C 0.000000 32 H 15.015941 0.000000 33 H 13.462123 4.166288 0.000000 34 H 10.032576 5.508609 6.080841 0.000000 35 H 9.832835 7.932034 7.018387 4.190830 0.000000 36 H 8.640108 6.871132 4.871151 3.968227 5.152900 37 H 6.623092 9.745345 9.773913 5.012570 7.523088 38 H 4.583197 11.782327 11.260467 6.919309 8.556543 39 H 2.675307 14.049692 13.151001 9.044119 9.888435 40 H 2.676166 13.188652 11.224781 8.475697 7.744222 41 H 4.596527 10.717813 8.918646 6.129738 5.927818 42 H 11.084945 5.195144 2.573225 4.783074 6.261048 43 H 11.377329 4.811191 3.529848 4.756753 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590231 2.280113 0.000000 39 H 8.311046 4.707123 2.454275 0.000000 40 H 6.582396 6.321485 4.956178 4.302434 0.000000 41 H 4.185682 4.775806 4.295743 4.955199 2.475998 42 H 2.492353 7.493154 8.823830 10.686766 8.987140 43 H 3.221962 6.970012 8.510233 10.583716 9.587337 41 42 43 41 H 0.000000 42 H 6.647912 0.000000 43 H 7.215563 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252955 0.0642917 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3156443045 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2815133004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000003 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1804. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3456 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3319 2715. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001679 -0.000000240 0.000000085 2 9 -0.000000223 -0.000002520 -0.000000211 3 9 -0.000001309 0.000001159 -0.000000017 4 8 0.000001490 0.000000479 0.000000208 5 1 0.000001674 0.000000667 0.000000121 6 7 0.000000363 0.000001900 0.000000235 7 7 0.000001257 0.000001329 0.000000198 8 7 0.000000586 0.000001828 0.000000102 9 7 0.000000074 -0.000000035 -0.000000031 10 7 -0.000001723 -0.000001514 -0.000000231 11 6 0.000001259 0.000001444 0.000000131 12 6 0.000000018 0.000002216 0.000000114 13 6 0.000000431 0.000001838 0.000000219 14 6 0.000000722 0.000001214 0.000000158 15 6 -0.000000430 -0.000000168 -0.000000007 16 6 0.000000163 -0.000000867 -0.000000067 17 6 -0.000000276 -0.000001581 -0.000000111 18 6 -0.000001556 -0.000001435 -0.000000195 19 6 -0.000001926 -0.000000384 -0.000000188 20 6 -0.000001137 0.000000151 -0.000000002 21 6 -0.000000071 0.000000647 0.000000020 22 6 0.000000560 0.000000169 0.000000033 23 6 0.000001323 -0.000000762 0.000000077 24 6 0.000000557 -0.000000435 -0.000000031 25 6 0.000000011 -0.000000732 -0.000000019 26 6 0.000000528 -0.000001037 -0.000000000 27 6 0.000000086 -0.000001301 -0.000000114 28 6 -0.000000866 -0.000001103 -0.000000156 29 6 -0.000001376 -0.000000765 -0.000000163 30 6 -0.000000951 -0.000000502 -0.000000084 31 6 -0.000001348 -0.000001326 -0.000000185 32 1 0.000001716 0.000001124 0.000000224 33 1 -0.000000666 0.000002500 0.000000119 34 1 0.000000909 -0.000000971 -0.000000018 35 1 -0.000001957 -0.000002011 -0.000000290 36 1 -0.000000552 0.000001143 0.000000011 37 1 0.000001969 -0.000001094 0.000000072 38 1 0.000001320 -0.000001105 0.000000007 39 1 0.000000516 -0.000001493 -0.000000075 40 1 -0.000002167 -0.000000686 -0.000000188 41 1 -0.000001359 -0.000000311 -0.000000093 42 1 -0.000000279 0.000002174 0.000000126 43 1 0.000000964 0.000002400 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002520 RMS 0.000001004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000050 Search for a local minimum. Step number 167 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -1.50D-11 DEPred=-3.07D-11 R= 4.88D-01 Trust test= 4.88D-01 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-6.62521423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59279 0.40721 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 0.00000 -0.00000 3.29275 R2 3.23981 0.00000 -0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 0.00000 2.74567 R13 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-0.00000 -0.00000 0.00000 -0.00000 0.02159 D91 0.00883 0.00000 -0.00000 0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 -0.00000 0.00000 3.13434 D94 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 -0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 0.00000 0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 -0.00000 0.00000 3.12465 D100 -0.01070 0.00000 0.00000 -0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 0.00000 0.00000 -0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.841829D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708110 5.250737 7.303204 2 9 0 -1.091592 8.017514 3.885226 3 9 0 3.926344 9.708377 4.030388 4 8 0 3.114428 5.636637 4.849328 5 1 0 3.289038 5.419100 3.911994 6 7 0 5.231327 7.470072 0.931280 7 7 0 4.367633 6.040611 2.442217 8 7 0 4.965558 7.083309 3.066980 9 7 0 2.060524 7.508351 8.471414 10 7 0 -0.517464 9.401936 15.385868 11 6 0 4.550986 6.321892 1.164595 12 6 0 5.469484 7.922538 2.151273 13 6 0 4.957405 7.164345 4.517642 14 6 0 3.556738 6.923826 5.050510 15 6 0 2.444229 8.031715 4.946892 16 6 0 1.085429 7.559561 4.605752 17 6 0 0.142497 8.435632 4.209713 18 6 0 0.383098 9.855044 4.363973 19 6 0 1.672064 10.260695 4.334315 20 6 0 2.684703 9.396690 4.460484 21 6 0 3.107307 7.546320 6.302347 22 6 0 2.326273 6.878721 7.363700 23 6 0 1.051721 5.472444 8.871414 24 6 0 1.337750 6.723949 9.342313 25 6 0 0.940412 7.282700 10.649317 26 6 0 0.404820 6.470866 11.657054 27 6 0 0.026009 7.010873 12.875450 28 6 0 0.185211 8.382422 13.105095 29 6 0 0.725775 9.203165 12.109294 30 6 0 1.098989 8.652060 10.893517 31 6 0 -0.203372 8.946370 14.366504 32 1 0 4.181053 5.675187 0.382417 33 1 0 5.988384 8.832214 2.413351 34 1 0 0.853046 6.506348 4.692669 35 1 0 -0.451536 10.488804 4.658558 36 1 0 3.749356 8.320812 6.709087 37 1 0 0.490881 4.681435 9.347173 38 1 0 0.289942 5.404106 11.500375 39 1 0 -0.386435 6.375166 13.650497 40 1 0 0.849683 10.264949 12.289418 41 1 0 1.518066 9.281384 10.117684 42 1 0 5.348610 8.135688 4.806472 43 1 0 5.602516 6.381432 4.924247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213056 0.000000 3 F 5.958391 5.297147 0.000000 4 O 2.854497 4.928353 4.231894 0.000000 5 H 3.745395 5.093367 4.337980 0.977960 0.000000 6 N 7.611827 7.000342 4.039488 4.815999 4.106534 7 N 5.596977 5.982772 4.021136 2.743703 1.926107 8 N 5.649325 6.183149 2.983136 2.948950 2.508856 9 N 2.566268 5.588220 5.295668 4.211120 5.163577 10 N 9.354951 11.597889 12.197879 11.763792 12.728010 11 C 6.849222 6.489657 4.480093 4.013793 3.155273 12 C 6.915840 6.786997 3.016882 4.248663 3.757883 13 C 4.688193 6.141515 2.787939 2.416706 2.489204 14 C 3.360249 4.915385 2.988475 1.375851 1.905802 15 C 3.718590 3.691797 2.418230 2.488992 2.934360 16 C 3.604809 2.338439 3.608220 2.806029 3.149407 17 C 4.707907 1.342792 3.996190 4.132294 4.369076 18 C 5.620888 2.404252 3.561935 5.048830 5.322252 19 C 5.823683 3.587665 2.340770 4.871095 5.121914 20 C 5.120909 4.061213 1.350482 3.804452 4.060453 21 C 2.868652 4.867776 3.241466 2.399625 3.204977 22 C 1.742446 5.007837 4.655979 2.913078 3.869326 23 C 1.714434 5.994434 7.045715 4.523151 5.440981 24 C 2.542732 6.111858 6.619983 4.952348 5.915955 25 C 3.989325 7.100839 7.655711 6.409036 7.374319 26 C 4.705666 8.064284 9.002701 7.374486 8.331319 27 C 6.080910 9.115178 10.036147 8.708931 9.670814 28 C 6.766729 9.315008 9.904773 9.180269 10.145350 29 C 6.299617 8.505521 8.704458 8.434031 9.385371 30 C 4.983008 7.370036 7.497484 7.048899 7.999375 31 C 8.197664 10.559778 11.156635 10.608429 11.573044 32 H 7.361582 6.749588 5.444189 4.592654 3.649546 33 H 7.420133 7.277101 2.763056 4.940173 4.602362 34 H 3.020361 2.591756 4.487401 2.427919 2.779500 35 H 6.252645 2.667393 4.491046 6.024617 6.344379 36 H 3.734303 5.612571 3.021934 3.326654 4.056544 37 H 2.446133 6.592914 8.083362 5.293961 6.157516 38 H 4.432942 8.168784 9.356862 7.229676 8.159554 39 H 6.777875 9.927490 11.056981 9.500633 10.452828 40 H 7.123311 8.913471 8.831035 9.050153 9.980678 41 H 4.919708 6.873952 6.560281 6.602130 7.520915 42 H 5.273504 6.506831 2.257985 3.352411 3.524454 43 H 4.701521 6.969032 3.831070 2.598252 2.702391 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179797 6.620290 6.150430 0.000000 10 N 15.675326 14.237303 13.681907 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408455 12 C 1.322811 2.200085 1.340435 7.192826 14.600914 13 C 3.609779 2.432694 1.452947 4.913509 12.373332 14 C 4.480033 2.870682 2.438155 3.779274 11.382433 15 C 4.920213 3.733280 3.284911 3.583768 10.937155 16 C 5.540598 4.214375 4.201195 3.987076 11.053259 17 C 6.129977 5.168361 5.137756 4.764533 11.237248 18 C 6.401312 5.841196 5.510322 5.019143 11.067904 19 C 5.660086 5.353059 4.748581 4.984164 11.299042 20 C 4.759457 4.262502 3.534952 4.476939 11.384986 21 C 5.776299 4.330841 3.759664 2.408744 9.954529 22 C 7.082730 5.393568 5.046730 1.301571 8.877423 23 C 9.192679 7.256215 7.183624 2.307076 7.767971 24 C 9.298502 7.566933 7.257406 1.377009 6.865711 25 C 10.624844 8.980264 8.586815 2.459437 5.389942 26 C 11.804059 10.040032 9.744988 3.737116 4.831753 27 C 13.037231 11.342110 10.982279 4.876706 3.509237 28 C 13.209748 11.690753 11.193890 5.074623 2.595205 29 C 12.175862 10.803576 10.209455 4.229435 3.510142 30 C 10.849861 9.430174 8.869386 2.845910 4.832852 31 C 14.567796 13.096800 12.564557 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560900 16.157607 33 H 2.150605 3.228112 2.128866 7.340355 14.523665 34 H 5.852022 4.199259 4.459653 4.091567 11.162761 35 H 7.436416 6.922643 6.593590 5.452652 10.782431 36 H 6.025201 4.877270 4.034290 2.572556 9.729395 37 H 10.053635 8.034612 8.076668 3.349953 7.730830 38 H 11.848682 9.954041 9.787914 4.091138 5.633081 39 H 13.947636 12.179435 11.880914 5.839059 3.491421 40 H 12.490694 11.277783 10.588513 4.862317 3.493120 41 H 10.072694 8.805421 8.150408 2.479538 5.649043 42 H 3.933690 3.307774 2.068831 4.963553 12.162969 43 H 4.155323 2.793129 2.085135 5.137903 12.490921 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056007 3.614084 1.517783 0.000000 15 C 4.654857 4.120628 2.693072 1.573477 0.000000 16 C 5.038202 5.037475 3.893091 2.590239 1.478393 17 C 5.759811 5.733867 4.989422 3.827472 2.450420 18 C 6.331704 5.873836 5.309215 4.374399 2.812932 19 C 5.818031 4.965183 4.518236 3.898670 2.437180 20 C 4.878553 3.906480 3.186190 2.687682 1.468869 21 C 5.475393 4.790912 2.598834 1.468531 1.585098 22 C 6.609714 6.175656 3.886448 2.620482 2.680348 23 C 8.506555 8.407133 6.088696 4.793842 4.887823 24 C 8.795546 8.379672 6.047586 4.835642 4.717444 25 C 10.194085 9.650837 7.331281 6.190363 5.944757 26 C 11.282934 10.868213 8.495772 7.333906 7.184825 27 C 12.573553 12.061116 9.705419 8.585063 8.351762 28 C 12.879493 12.170508 9.899590 8.852742 8.472451 29 C 11.946565 11.104277 8.927298 7.939532 7.458242 30 C 10.582906 9.801033 7.599503 6.570240 6.128364 31 C 14.275231 13.507088 11.260964 10.247774 9.827283 32 H 1.080222 3.136797 4.463228 4.872367 5.422565 33 H 3.150749 1.079561 2.876238 4.063183 4.429521 34 H 5.114304 5.456720 4.160452 2.759038 2.218837 35 H 7.388922 6.923199 6.350475 5.378565 3.808659 36 H 5.948082 4.887855 2.756669 2.177050 2.211846 37 H 9.280633 9.331250 7.031290 5.734903 5.865357 38 H 11.217272 10.980704 8.581504 7.387981 7.381965 39 H 13.426791 12.996857 10.610771 9.476783 9.301051 40 H 12.369682 11.384702 9.321353 8.419800 7.838533 41 H 9.905302 8.995769 6.904445 5.948992 5.399679 42 H 4.146002 2.666482 1.086265 2.176918 2.909631 43 H 3.904388 3.175231 1.092908 2.120222 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639432 3.736321 4.063104 3.647040 2.644791 22 C 3.099922 4.140107 4.651106 4.587255 3.859702 23 C 4.749006 5.598091 6.322283 6.625514 6.125572 24 C 4.816319 5.540946 5.958103 6.140065 5.726263 25 C 6.051641 6.590480 6.814184 7.020187 6.768541 26 C 7.167241 7.706621 8.040035 8.342135 8.096229 27 C 8.355317 8.782853 8.981206 9.285571 9.141795 28 C 8.586404 8.895644 8.866510 9.092042 9.055689 29 C 7.689859 7.958184 7.780255 7.903425 7.898046 30 C 6.381984 6.755365 6.677920 6.777850 6.667298 31 C 9.942663 10.175505 10.060829 10.290264 10.328262 32 H 5.565097 6.211134 6.910025 6.552816 5.720077 33 H 5.519532 6.128506 6.022486 4.935714 3.927301 34 H 1.082042 2.111934 3.397449 3.859318 3.429717 35 H 3.308400 2.183998 1.088598 2.160289 3.326852 36 H 3.478509 4.389703 4.380082 3.703759 2.710574 37 H 5.578366 6.372509 7.184019 7.592897 7.136260 38 H 7.267366 7.897192 8.411169 8.766364 8.440122 39 H 9.239945 9.677484 9.946922 10.301748 10.149769 40 H 8.149443 8.314334 7.949743 7.997499 8.087853 41 H 5.790789 6.124672 5.892574 5.867719 5.777390 42 H 4.306614 5.248781 5.273357 4.272654 2.967529 43 H 4.679049 5.877254 6.294618 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093679 4.721358 3.029046 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450845 6.309428 5.209882 4.270527 2.794738 29 C 6.491337 5.521349 4.950594 3.765263 2.421938 30 C 5.131748 4.136492 3.768433 2.486132 1.399973 31 C 8.829008 7.727454 6.621136 5.705849 4.230073 32 H 6.300765 7.323047 9.049690 9.458542 10.885545 33 H 5.007835 6.460119 8.795752 8.607189 9.783361 34 H 2.958766 3.073022 4.309331 4.679901 6.007663 35 H 4.901593 5.297803 6.720997 6.270027 6.935836 36 H 1.085128 2.129157 4.479519 3.911483 4.949067 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288571 4.840787 2.737958 2.738086 2.162528 39 H 8.220289 6.865579 5.071768 4.653483 3.404588 40 H 6.952182 6.157074 5.889964 4.632744 3.404698 41 H 4.482514 3.743049 4.034685 2.678467 2.147337 42 H 2.758339 4.153781 6.486900 6.217223 7.368761 43 H 3.079316 4.114850 6.092300 6.150192 7.438005 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454437 3.720807 32 H 11.916815 13.233454 13.607440 12.724198 11.350952 33 H 11.054329 12.178780 12.173435 11.038295 9.790395 34 H 6.978884 8.239929 8.644915 7.892739 6.566207 35 H 8.115178 8.935399 8.728475 7.651954 6.682250 36 H 6.252248 7.321426 7.322285 6.251626 4.964235 37 H 2.923187 4.253367 5.283249 5.303822 4.304282 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610642 9.731581 9.776948 8.708691 7.441641 43 H 8.506158 9.732176 10.013862 9.130699 7.814709 31 32 33 34 35 31 C 0.000000 32 H 15.015942 0.000000 33 H 13.462123 4.166288 0.000000 34 H 10.032588 5.508606 6.080842 0.000000 35 H 9.832848 7.932034 7.018391 4.190830 0.000000 36 H 8.640106 6.871131 4.871152 3.968228 5.152898 37 H 6.623092 9.745346 9.773914 5.012572 7.523084 38 H 4.583197 11.782327 11.260469 6.919312 8.556541 39 H 2.675307 14.049693 13.151001 9.044125 9.888438 40 H 2.676166 13.188655 11.224779 8.475712 7.744244 41 H 4.596527 10.717816 8.918645 6.129752 5.927837 42 H 11.084941 5.195144 2.573225 4.783074 6.261048 43 H 11.377322 4.811191 3.529847 4.756753 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590232 2.280112 0.000000 39 H 8.311046 4.707123 2.454275 0.000000 40 H 6.582391 6.321486 4.956178 4.302434 0.000000 41 H 4.185676 4.775807 4.295743 4.955199 2.475998 42 H 2.492353 7.493154 8.823831 10.686765 8.987133 43 H 3.221963 6.970013 8.510233 10.583714 9.587328 41 42 43 41 H 0.000000 42 H 6.647905 0.000000 43 H 7.215555 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252953 0.0642917 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3154765565 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2813455557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3155 2973. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1993 750. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001733 -0.000000274 0.000000078 2 9 -0.000000315 -0.000002536 -0.000000211 3 9 -0.000001237 0.000001185 -0.000000056 4 8 0.000001504 0.000000543 0.000000186 5 1 0.000001698 0.000000669 0.000000128 6 7 0.000000314 0.000001916 0.000000256 7 7 0.000001286 0.000001260 0.000000178 8 7 0.000000641 0.000001859 0.000000170 9 7 -0.000000017 -0.000000042 -0.000000088 10 7 -0.000001749 -0.000001517 -0.000000296 11 6 0.000001232 0.000001497 0.000000098 12 6 0.000000021 0.000002181 0.000000049 13 6 0.000000412 0.000001841 0.000000241 14 6 0.000000673 0.000001149 0.000000160 15 6 -0.000000449 -0.000000163 -0.000000072 16 6 0.000000205 -0.000000874 -0.000000047 17 6 -0.000000172 -0.000001528 -0.000000047 18 6 -0.000001602 -0.000001509 -0.000000182 19 6 -0.000001937 -0.000000226 -0.000000194 20 6 -0.000001185 0.000000008 0.000000049 21 6 -0.000000039 0.000000612 -0.000000007 22 6 0.000000543 0.000000186 0.000000096 23 6 0.000001374 -0.000000782 0.000000082 24 6 0.000000573 -0.000000368 -0.000000030 25 6 0.000000017 -0.000000725 0.000000007 26 6 0.000000613 -0.000001043 -0.000000010 27 6 0.000000135 -0.000001360 -0.000000107 28 6 -0.000000868 -0.000001121 -0.000000215 29 6 -0.000001431 -0.000000719 -0.000000236 30 6 -0.000000992 -0.000000532 -0.000000117 31 6 -0.000001384 -0.000001268 -0.000000009 32 1 0.000001696 0.000001138 0.000000223 33 1 -0.000000681 0.000002498 0.000000124 34 1 0.000000904 -0.000000944 -0.000000004 35 1 -0.000001940 -0.000002018 -0.000000314 36 1 -0.000000536 0.000001129 0.000000017 37 1 0.000001968 -0.000001103 0.000000078 38 1 0.000001379 -0.000001113 0.000000031 39 1 0.000000552 -0.000001501 -0.000000041 40 1 -0.000002234 -0.000000667 -0.000000202 41 1 -0.000001401 -0.000000305 -0.000000116 42 1 -0.000000279 0.000002188 0.000000127 43 1 0.000000974 0.000002382 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002536 RMS 0.000001010 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 0.000000061 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= 1.27D-11 DEPred=-7.84D-12 R=-1.62D+00 Trust test=-1.62D+00 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-7.23841689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52591 0.47409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 -0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 -0.00000 0.00000 0.00000 2.74567 R13 2.45961 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0.00000 0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 0.00000 2.05059 R34 2.58404 0.00000 -0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 -0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 -0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 -0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 0.00000 -0.00000 0.00000 -0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 0.00000 2.04904 R41 2.64509 0.00000 -0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 -0.00000 0.00000 0.00000 2.04836 R43 2.64390 0.00000 -0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 -0.00000 0.00000 0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 -0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 -0.00000 0.00000 2.04719 A1 1.55404 0.00000 -0.00000 0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 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0.00000 -0.00179 D109 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 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=-4.756497D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708117 5.250733 7.303207 2 9 0 -1.091586 8.017512 3.885224 3 9 0 3.926351 9.708377 4.030404 4 8 0 3.114429 5.636636 4.849329 5 1 0 3.289037 5.419100 3.911994 6 7 0 5.231313 7.470080 0.931278 7 7 0 4.367626 6.040614 2.442213 8 7 0 4.965555 7.083310 3.066978 9 7 0 2.060529 7.508348 8.471416 10 7 0 -0.517477 9.401941 15.385862 11 6 0 4.550973 6.321900 1.164592 12 6 0 5.469477 7.922542 2.151271 13 6 0 4.957407 7.164341 4.517641 14 6 0 3.556741 6.923823 5.050512 15 6 0 2.444232 8.031714 4.946897 16 6 0 1.085433 7.559560 4.605756 17 6 0 0.142502 8.435631 4.209712 18 6 0 0.383103 9.855043 4.363968 19 6 0 1.672070 10.260696 4.334315 20 6 0 2.684707 9.396689 4.460490 21 6 0 3.107312 7.546316 6.302349 22 6 0 2.326279 6.878718 7.363703 23 6 0 1.051727 5.472441 8.871417 24 6 0 1.337754 6.723946 9.342316 25 6 0 0.940414 7.282699 10.649318 26 6 0 0.404821 6.470866 11.657055 27 6 0 0.026007 7.010875 12.875449 28 6 0 0.185206 8.382424 13.105093 29 6 0 0.725772 9.203166 12.109291 30 6 0 1.098989 8.652059 10.893516 31 6 0 -0.203382 8.946374 14.366500 32 1 0 4.181035 5.675199 0.382413 33 1 0 5.988378 8.832216 2.413351 34 1 0 0.853048 6.506348 4.692677 35 1 0 -0.451533 10.488803 4.658547 36 1 0 3.749362 8.320808 6.709089 37 1 0 0.490887 4.681432 9.347177 38 1 0 0.289944 5.404106 11.500377 39 1 0 -0.386439 6.375169 13.650496 40 1 0 0.849678 10.264951 12.289414 41 1 0 1.518067 9.281383 10.117683 42 1 0 5.348614 8.135683 4.806472 43 1 0 5.602517 6.381426 4.924241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213062 0.000000 3 F 5.958388 5.297150 0.000000 4 O 2.854497 4.928350 4.231894 0.000000 5 H 3.745395 5.093360 4.337982 0.977961 0.000000 6 N 7.611826 7.000324 4.039490 4.815998 4.106534 7 N 5.596978 5.982758 4.021138 2.743703 1.926107 8 N 5.649325 6.183139 2.983137 2.948950 2.508856 9 N 2.566268 5.588223 5.295660 4.211120 5.163577 10 N 9.354951 11.597885 12.197867 11.763792 12.728010 11 C 6.849221 6.489639 4.480095 4.013793 3.155273 12 C 6.915839 6.786984 3.016883 4.248662 3.757883 13 C 4.688193 6.141512 2.787937 2.416706 2.489203 14 C 3.360249 4.915383 2.988473 1.375851 1.905802 15 C 3.718591 3.691797 2.418230 2.488992 2.934360 16 C 3.604811 2.338439 3.608221 2.806028 3.149404 17 C 4.707913 1.342792 3.996191 4.132292 4.369071 18 C 5.620895 2.404251 3.561935 5.048829 5.322248 19 C 5.823688 3.587666 2.340770 4.871095 5.121912 20 C 5.120910 4.061213 1.350483 3.804452 4.060453 21 C 2.868652 4.867778 3.241461 2.399625 3.204976 22 C 1.742446 5.007841 4.655973 2.913078 3.869326 23 C 1.714434 5.994439 7.045710 4.523151 5.440982 24 C 2.542732 6.111862 6.619975 4.952348 5.915955 25 C 3.989325 7.100841 7.655701 6.409036 7.374319 26 C 4.705666 8.064286 9.002692 7.374487 8.331320 27 C 6.080910 9.115179 10.036136 8.708932 9.670814 28 C 6.766729 9.315006 9.904762 9.180269 10.145350 29 C 6.299617 8.505519 8.704445 8.434031 9.385370 30 C 4.983008 7.370036 7.497472 7.048899 7.999374 31 C 8.197664 10.559775 11.156622 10.608430 11.573044 32 H 7.361582 6.749567 5.444192 4.592654 3.649546 33 H 7.420132 7.277091 2.763055 4.940173 4.602362 34 H 3.020361 2.591756 4.487403 2.427918 2.779499 35 H 6.252655 2.667391 4.491046 6.024617 6.344375 36 H 3.734302 5.612574 3.021924 3.326654 4.056544 37 H 2.446133 6.592919 8.083357 5.293961 6.157517 38 H 4.432942 8.168787 9.356854 7.229677 8.159556 39 H 6.777875 9.927490 11.056971 9.500635 10.452828 40 H 7.123311 8.913468 8.831022 9.050153 9.980677 41 H 4.919708 6.873951 6.560269 6.602129 7.520913 42 H 5.273503 6.506831 2.257982 3.352411 3.524454 43 H 4.701521 6.969028 3.831068 2.598251 2.702389 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179794 6.620289 6.150429 0.000000 10 N 15.675321 14.237303 13.681907 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408451 12 C 1.322811 2.200085 1.340435 7.192824 14.600912 13 C 3.609779 2.432694 1.452947 4.913510 12.373336 14 C 4.480031 2.870681 2.438155 3.779273 11.382433 15 C 4.920208 3.733277 3.284909 3.583766 10.937150 16 C 5.540589 4.214369 4.201190 3.987074 11.053252 17 C 6.129961 5.168349 5.137748 4.764536 11.237244 18 C 6.401293 5.841184 5.510313 5.019149 11.067904 19 C 5.660072 5.353051 4.748575 4.984167 11.299038 20 C 4.759450 4.262498 3.534949 4.476936 11.384979 21 C 5.776297 4.330840 3.759663 2.408744 9.954529 22 C 7.082727 5.393568 5.046729 1.301571 8.877423 23 C 9.192677 7.256216 7.183624 2.307076 7.767970 24 C 9.298499 7.566933 7.257406 1.377009 6.865711 25 C 10.624841 8.980263 8.586815 2.459437 5.389942 26 C 11.804057 10.040032 9.744989 3.737116 4.831753 27 C 13.037228 11.342110 10.982280 4.876706 3.509237 28 C 13.209744 11.690753 11.193890 5.074623 2.595205 29 C 12.175856 10.803575 10.209455 4.229435 3.510142 30 C 10.849856 9.430172 8.869385 2.845910 4.832852 31 C 14.567792 13.096799 12.564557 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560897 16.157602 33 H 2.150605 3.228113 2.128866 7.340353 14.523663 34 H 5.852018 4.199256 4.459652 4.091563 11.162751 35 H 7.436395 6.922630 6.593581 5.452664 10.782436 36 H 6.025198 4.877269 4.034290 2.572557 9.729397 37 H 10.053634 8.034613 8.076668 3.349953 7.730830 38 H 11.848681 9.954043 9.787915 4.091138 5.633082 39 H 13.947634 12.179436 11.880916 5.839060 3.491421 40 H 12.490688 11.277781 10.588513 4.862317 3.493120 41 H 10.072689 8.805418 8.150407 2.479538 5.649043 42 H 3.933691 3.307774 2.068831 4.963554 12.162974 43 H 4.155324 2.793129 2.085135 5.137907 12.490931 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056006 3.614083 1.517783 0.000000 15 C 4.654852 4.120624 2.693073 1.573478 0.000000 16 C 5.038193 5.037469 3.893089 2.590238 1.478392 17 C 5.759795 5.733856 4.989419 3.827471 2.450419 18 C 6.331686 5.873822 5.309213 4.374399 2.812932 19 C 5.818018 4.965173 4.518236 3.898672 2.437181 20 C 4.878547 3.906475 3.186190 2.687682 1.468869 21 C 5.475391 4.790910 2.598834 1.468530 1.585098 22 C 6.609712 6.175654 3.886449 2.620482 2.680348 23 C 8.506554 8.407132 6.088697 4.793842 4.887822 24 C 8.795544 8.379671 6.047588 4.835642 4.717442 25 C 10.194082 9.650835 7.331283 6.190363 5.944754 26 C 11.282932 10.868212 8.495775 7.333907 7.184822 27 C 12.573551 12.061115 9.705422 8.585063 8.351758 28 C 12.879489 12.170506 9.899594 8.852742 8.472447 29 C 11.946560 11.104274 8.927301 7.939531 7.458237 30 C 10.582901 9.801031 7.599505 6.570239 6.128359 31 C 14.275228 13.507086 11.260968 10.247774 9.827278 32 H 1.080222 3.136796 4.463228 4.872366 5.422560 33 H 3.150749 1.079561 2.876238 4.063182 4.429518 34 H 5.114299 5.456717 4.160451 2.759037 2.218837 35 H 7.388902 6.923185 6.350475 5.378567 3.808660 36 H 5.948080 4.887853 2.756670 2.177050 2.211845 37 H 9.280632 9.331249 7.031291 5.734903 5.865357 38 H 11.217271 10.980704 8.581506 7.387981 7.381964 39 H 13.426790 12.996857 10.610774 9.476783 9.301048 40 H 12.369677 11.384699 9.321356 8.419800 7.838528 41 H 9.905296 8.995766 6.904447 5.948992 5.399674 42 H 4.146002 2.666483 1.086265 2.176918 2.909633 43 H 3.904389 3.175232 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639432 3.736323 4.063109 3.647045 2.644791 22 C 3.099922 4.140111 4.651113 4.587260 3.859701 23 C 4.749007 5.598096 6.322290 6.625519 6.125571 24 C 4.816318 5.540949 5.958109 6.140068 5.726260 25 C 6.051638 6.590481 6.814189 7.020189 6.768538 26 C 7.167238 7.706623 8.040040 8.342137 8.096225 27 C 8.355313 8.782852 8.981209 9.285571 9.141790 28 C 8.586398 8.895642 8.866511 9.092041 9.055683 29 C 7.689853 7.958182 7.780256 7.903424 7.898040 30 C 6.381980 6.755364 6.677923 6.777850 6.667293 31 C 9.942656 10.175502 10.060829 10.290262 10.328256 32 H 5.565088 6.211116 6.910005 6.552802 5.720070 33 H 5.519526 6.128496 6.022474 4.935704 3.927296 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478509 4.389705 4.380088 3.703763 2.710573 37 H 5.578367 6.372513 7.184026 7.592902 7.136259 38 H 7.267365 7.897195 8.411174 8.766367 8.440119 39 H 9.239941 9.677484 9.946925 10.301748 10.149765 40 H 8.149437 8.314331 7.949743 7.997497 8.087846 41 H 5.790784 6.124671 5.892577 5.867718 5.777384 42 H 4.306614 5.248781 5.273359 4.272656 2.967531 43 H 4.679048 5.877251 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539756 1.475920 0.000000 26 C 6.093679 4.721358 3.029046 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450846 6.309428 5.209882 4.270527 2.794738 29 C 6.491337 5.521349 4.950594 3.765263 2.421938 30 C 5.131748 4.136491 3.768433 2.486132 1.399973 31 C 8.829008 7.727454 6.621136 5.705849 4.230073 32 H 6.300762 7.323045 9.049689 9.458540 10.885542 33 H 5.007833 6.460117 8.795751 8.607187 9.783359 34 H 2.958765 3.073020 4.309328 4.679897 6.007656 35 H 4.901601 5.297814 6.721008 6.270039 6.935846 36 H 1.085128 2.129157 4.479519 3.911484 4.949068 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288571 4.840787 2.737958 2.738086 2.162528 39 H 8.220289 6.865579 5.071768 4.653483 3.404588 40 H 6.952182 6.157074 5.889964 4.632744 3.404698 41 H 4.482513 3.743048 4.034685 2.678467 2.147337 42 H 2.758339 4.153781 6.486900 6.217224 7.368763 43 H 3.079318 4.114853 6.092302 6.150196 7.438011 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454437 3.720807 32 H 11.916813 13.233451 13.607435 12.724192 11.350947 33 H 11.054328 12.178779 12.173433 11.038292 9.790393 34 H 6.978878 8.239922 8.644907 7.892731 6.566199 35 H 8.115188 8.935408 8.728483 7.651961 6.682259 36 H 6.252249 7.321427 7.322286 6.251627 4.964236 37 H 2.923187 4.253366 5.283249 5.303822 4.304282 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610644 9.731584 9.776951 8.708694 7.441644 43 H 8.506165 9.732183 10.013870 9.130707 7.814716 31 32 33 34 35 31 C 0.000000 32 H 15.015938 0.000000 33 H 13.462121 4.166288 0.000000 34 H 10.032578 5.508600 6.080840 0.000000 35 H 9.832854 7.932011 7.018379 4.190829 0.000000 36 H 8.640108 6.871129 4.871149 3.968226 5.152907 37 H 6.623092 9.745345 9.773913 5.012569 7.523096 38 H 4.583197 11.782326 11.260468 6.919307 8.556552 39 H 2.675307 14.049690 13.151001 9.044118 9.888447 40 H 2.676166 13.188648 11.224776 8.475702 7.744250 41 H 4.596527 10.717809 8.918642 6.129744 5.927846 42 H 11.084945 5.195144 2.573225 4.783074 6.261052 43 H 11.377332 4.811192 3.529849 4.756752 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590233 2.280112 0.000000 39 H 8.311047 4.707123 2.454276 0.000000 40 H 6.582393 6.321486 4.956178 4.302434 0.000000 41 H 4.185678 4.775807 4.295743 4.955199 2.475998 42 H 2.492354 7.493155 8.823833 10.686768 8.987137 43 H 3.221967 6.970015 8.510239 10.583722 9.587337 41 42 43 41 H 0.000000 42 H 6.647908 0.000000 43 H 7.215561 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252956 0.0642917 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3157688127 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2816378036 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2860 1719. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 2359 1840. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001668 -0.000000286 0.000000105 2 9 -0.000000130 -0.000002490 -0.000000188 3 9 -0.000001463 0.000001098 -0.000000030 4 8 0.000001491 0.000000469 0.000000155 5 1 0.000001694 0.000000700 0.000000193 6 7 0.000000417 0.000001894 0.000000153 7 7 0.000001309 0.000001408 0.000000187 8 7 0.000000500 0.000001822 0.000000151 9 7 0.000000022 0.000000023 0.000000049 10 7 -0.000001725 -0.000001490 -0.000000124 11 6 0.000001271 0.000001384 0.000000187 12 6 -0.000000023 0.000002170 0.000000161 13 6 0.000000441 0.000001872 0.000000149 14 6 0.000000679 0.000001101 0.000000084 15 6 -0.000000227 -0.000000032 0.000000052 16 6 0.000000113 -0.000000858 -0.000000114 17 6 -0.000000555 -0.000001675 -0.000000163 18 6 -0.000001528 -0.000001301 -0.000000192 19 6 -0.000001722 -0.000000634 -0.000000143 20 6 -0.000001102 0.000000406 -0.000000098 21 6 0.000000009 0.000000679 0.000000066 22 6 0.000000473 0.000000133 -0.000000027 23 6 0.000001360 -0.000000699 0.000000055 24 6 0.000000511 -0.000000525 -0.000000001 25 6 0.000000026 -0.000000713 -0.000000064 26 6 0.000000510 -0.000001048 0.000000010 27 6 0.000000118 -0.000001160 -0.000000047 28 6 -0.000000900 -0.000001079 -0.000000038 29 6 -0.000001442 -0.000000823 -0.000000081 30 6 -0.000000955 -0.000000495 -0.000000072 31 6 -0.000001277 -0.000001442 -0.000000488 32 1 0.000001725 0.000001112 0.000000201 33 1 -0.000000662 0.000002533 0.000000130 34 1 0.000000891 -0.000001096 -0.000000028 35 1 -0.000001995 -0.000002003 -0.000000230 36 1 -0.000000520 0.000001143 0.000000031 37 1 0.000001994 -0.000001071 0.000000060 38 1 0.000001340 -0.000001118 0.000000011 39 1 0.000000554 -0.000001499 -0.000000095 40 1 -0.000002178 -0.000000695 -0.000000212 41 1 -0.000001380 -0.000000306 -0.000000115 42 1 -0.000000277 0.000002179 0.000000131 43 1 0.000000943 0.000002411 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002533 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000053 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= 4.09D-12 DEPred=-4.76D-12 R=-8.60D-01 Trust test=-8.60D-01 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-5.85937990D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52591 0.47409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 -0.00000 0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 -0.00000 0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 -0.00000 0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 0.00000 -0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 0.00000 -0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 -0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 -0.00000 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-0.00179 D109 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.828775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708114 5.250735 7.303204 2 9 0 -1.091593 8.017523 3.885236 3 9 0 3.926345 9.708376 4.030387 4 8 0 3.114426 5.636637 4.849326 5 1 0 3.289036 5.419100 3.911992 6 7 0 5.231327 7.470069 0.931278 7 7 0 4.367633 6.040608 2.442215 8 7 0 4.965558 7.083307 3.066978 9 7 0 2.060524 7.508350 8.471412 10 7 0 -0.517470 9.401937 15.385865 11 6 0 4.550987 6.321889 1.164593 12 6 0 5.469484 7.922535 2.151271 13 6 0 4.957405 7.164342 4.517641 14 6 0 3.556738 6.923825 5.050509 15 6 0 2.444231 8.031715 4.946893 16 6 0 1.085429 7.559564 4.605754 17 6 0 0.142497 8.435639 4.209721 18 6 0 0.383101 9.855049 4.363984 19 6 0 1.672068 10.260699 4.334323 20 6 0 2.684706 9.396691 4.460487 21 6 0 3.107309 7.546318 6.302346 22 6 0 2.326274 6.878720 7.363699 23 6 0 1.051723 5.472443 8.871414 24 6 0 1.337750 6.723948 9.342312 25 6 0 0.940411 7.282700 10.649316 26 6 0 0.404828 6.470864 11.657056 27 6 0 0.026016 7.010872 12.875451 28 6 0 0.185207 8.382422 13.105092 29 6 0 0.725763 9.203167 12.109287 30 6 0 1.098979 8.652062 10.893511 31 6 0 -0.203377 8.946371 14.366501 32 1 0 4.181054 5.675184 0.382415 33 1 0 5.988384 8.832211 2.413350 34 1 0 0.853044 6.506352 4.692670 35 1 0 -0.451531 10.488810 4.658574 36 1 0 3.749359 8.320809 6.709086 37 1 0 0.490883 4.681433 9.347173 38 1 0 0.289958 5.404103 11.500380 39 1 0 -0.386421 6.375164 13.650501 40 1 0 0.849664 10.264953 12.289409 41 1 0 1.518049 9.281387 10.117675 42 1 0 5.348611 8.135685 4.806471 43 1 0 5.602515 6.381429 4.924245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213058 0.000000 3 F 5.958393 5.297147 0.000000 4 O 2.854497 4.928355 4.231895 0.000000 5 H 3.745395 5.093371 4.337979 0.977960 0.000000 6 N 7.611827 7.000350 4.039489 4.815999 4.106534 7 N 5.596978 5.982780 4.021137 2.743703 1.926107 8 N 5.649325 6.183153 2.983137 2.948950 2.508856 9 N 2.566268 5.588212 5.295669 4.211120 5.163577 10 N 9.354950 11.597874 12.197880 11.763792 12.728010 11 C 6.849222 6.489668 4.480094 4.013793 3.155273 12 C 6.915840 6.787002 3.016882 4.248662 3.757882 13 C 4.688192 6.141517 2.787940 2.416706 2.489204 14 C 3.360249 4.915385 2.988475 1.375851 1.905802 15 C 3.718591 3.691797 2.418231 2.488992 2.934360 16 C 3.604811 2.338439 3.608219 2.806030 3.149409 17 C 4.707909 1.342792 3.996190 4.132295 4.369079 18 C 5.620888 2.404252 3.561935 5.048831 5.322255 19 C 5.823683 3.587665 2.340770 4.871095 5.121916 20 C 5.120910 4.061213 1.350483 3.804452 4.060454 21 C 2.868652 4.867775 3.241468 2.399625 3.204977 22 C 1.742446 5.007834 4.655980 2.913078 3.869326 23 C 1.714434 5.994431 7.045717 4.523151 5.440981 24 C 2.542732 6.111851 6.619984 4.952348 5.915955 25 C 3.989325 7.100830 7.655712 6.409036 7.374319 26 C 4.705666 8.064280 9.002702 7.374486 8.331319 27 C 6.080910 9.115172 10.036147 8.708931 9.670814 28 C 6.766728 9.314994 9.904774 9.180269 10.145350 29 C 6.299616 8.505502 8.704459 8.434031 9.385371 30 C 4.983008 7.370018 7.497485 7.048900 7.999375 31 C 8.197663 10.559763 11.156636 10.608429 11.573044 32 H 7.361583 6.749601 5.444190 4.592654 3.649546 33 H 7.420132 7.277104 2.763056 4.940173 4.602362 34 H 3.020365 2.591757 4.487400 2.427919 2.779501 35 H 6.252644 2.667394 4.491047 6.024617 6.344382 36 H 3.734302 5.612569 3.021936 3.326654 4.056544 37 H 2.446133 6.592912 8.083364 5.293961 6.157517 38 H 4.432942 8.168786 9.356862 7.229675 8.159554 39 H 6.777875 9.927487 11.056982 9.500633 10.452827 40 H 7.123310 8.913447 8.831036 9.050154 9.980678 41 H 4.919708 6.873928 6.560282 6.602130 7.520915 42 H 5.273503 6.506832 2.257986 3.352411 3.524454 43 H 4.701518 6.969034 3.831071 2.598252 2.702391 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179798 6.620291 6.150430 0.000000 10 N 15.675326 14.237304 13.681908 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810231 15.408456 12 C 1.322811 2.200085 1.340435 7.192826 14.600915 13 C 3.609779 2.432694 1.452947 4.913509 12.373333 14 C 4.480033 2.870683 2.438155 3.779274 11.382433 15 C 4.920215 3.733282 3.284912 3.583766 10.937153 16 C 5.540601 4.214380 4.201197 3.987072 11.053253 17 C 6.129984 5.168368 5.137760 4.764526 11.237236 18 C 6.401320 5.841203 5.510326 5.019135 11.067890 19 C 5.660093 5.353065 4.748584 4.984158 11.299032 20 C 4.759461 4.262506 3.534954 4.476936 11.384983 21 C 5.776300 4.330843 3.759664 2.408744 9.954529 22 C 7.082730 5.393569 5.046730 1.301571 8.877423 23 C 9.192679 7.256216 7.183624 2.307076 7.767970 24 C 9.298502 7.566934 7.257406 1.377009 6.865711 25 C 10.624845 8.980264 8.586816 2.459437 5.389942 26 C 11.804059 10.040032 9.744987 3.737115 4.831753 27 C 13.037231 11.342110 10.982279 4.876706 3.509237 28 C 13.209749 11.690754 11.193890 5.074623 2.595205 29 C 12.175863 10.803578 10.209457 4.229436 3.510142 30 C 10.849862 9.430175 8.869388 2.845911 4.832852 31 C 14.567797 13.096801 12.564558 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157608 33 H 2.150605 3.228113 2.128866 7.340355 14.523666 34 H 5.852024 4.199262 4.459655 4.091565 11.162757 35 H 7.436425 6.922651 6.593594 5.452641 10.782412 36 H 6.025202 4.877271 4.034291 2.572557 9.729396 37 H 10.053636 8.034613 8.076667 3.349953 7.730829 38 H 11.848682 9.954041 9.787912 4.091137 5.633081 39 H 13.947636 12.179435 11.880913 5.839059 3.491420 40 H 12.490696 11.277785 10.588516 4.862318 3.493120 41 H 10.072696 8.805423 8.150411 2.479540 5.649043 42 H 3.933690 3.307774 2.068831 4.963554 12.162971 43 H 4.155323 2.793128 2.085135 5.137903 12.490923 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056008 3.614084 1.517783 0.000000 15 C 4.654860 4.120628 2.693072 1.573477 0.000000 16 C 5.038207 5.037477 3.893091 2.590239 1.478392 17 C 5.759820 5.733872 4.989423 3.827472 2.450419 18 C 6.331714 5.873841 5.309216 4.374399 2.812932 19 C 5.818039 4.965188 4.518237 3.898670 2.437180 20 C 4.878558 3.906482 3.186190 2.687681 1.468869 21 C 5.475394 4.790912 2.598833 1.468531 1.585098 22 C 6.609714 6.175656 3.886448 2.620482 2.680348 23 C 8.506556 8.407133 6.088695 4.793842 4.887823 24 C 8.795546 8.379673 6.047586 4.835642 4.717443 25 C 10.194086 9.650837 7.331281 6.190363 5.944756 26 C 11.282934 10.868212 8.495770 7.333906 7.184825 27 C 12.573554 12.061116 9.705418 8.585062 8.351761 28 C 12.879494 12.170509 9.899591 8.852742 8.472450 29 C 11.946566 11.104278 8.927301 7.939532 7.458239 30 C 10.582907 9.801035 7.599506 6.570240 6.128361 31 C 14.275232 13.507088 11.260965 10.247774 9.827281 32 H 1.080222 3.136796 4.463228 4.872368 5.422568 33 H 3.150749 1.079561 2.876238 4.063182 4.429521 34 H 5.114307 5.456721 4.160452 2.759038 2.218837 35 H 7.388932 6.923204 6.350475 5.378564 3.808658 36 H 5.948083 4.887856 2.756669 2.177050 2.211846 37 H 9.280634 9.331250 7.031290 5.734903 5.865358 38 H 11.217272 10.980702 8.581500 7.387979 7.381966 39 H 13.426792 12.996856 10.610769 9.476782 9.301051 40 H 12.369684 11.384705 9.321357 8.419802 7.838529 41 H 9.905303 8.995772 6.904450 5.948994 5.399675 42 H 4.146002 2.666482 1.086265 2.176918 2.909631 43 H 3.904388 3.175231 1.092908 2.120222 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639431 3.736319 4.063102 3.647039 2.644791 22 C 3.099920 4.140104 4.651102 4.587252 3.859701 23 C 4.749006 5.598089 6.322279 6.625512 6.125572 24 C 4.816316 5.540940 5.958096 6.140060 5.726261 25 C 6.051638 6.590472 6.814174 7.020180 6.768539 26 C 7.167241 7.706618 8.040030 8.342132 8.096228 27 C 8.355316 8.782847 8.981198 9.285566 9.141793 28 C 8.586398 8.895633 8.866497 9.092034 9.055685 29 C 7.689850 7.958169 7.780237 7.903413 7.898041 30 C 6.381976 6.755350 6.677903 6.777839 6.667294 31 C 9.942657 10.175493 10.060815 10.290255 10.328259 32 H 5.565104 6.211145 6.910037 6.552826 5.720082 33 H 5.519532 6.128508 6.022489 4.935717 3.927302 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478509 4.389701 4.380079 3.703756 2.710573 37 H 5.578367 6.372507 7.184017 7.592896 7.136261 38 H 7.267369 7.897193 8.411168 8.766363 8.440122 39 H 9.239945 9.677481 9.946917 10.301744 10.149769 40 H 8.149433 8.314315 7.949721 7.997485 8.087848 41 H 5.790778 6.124652 5.892551 5.867703 5.777384 42 H 4.306614 5.248781 5.273357 4.272654 2.967529 43 H 4.679050 5.877255 6.294618 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093679 4.721357 3.029046 2.508472 1.400524 27 C 7.279201 5.973948 4.410346 3.779688 2.421918 28 C 7.450846 6.309428 5.209881 4.270527 2.794738 29 C 6.491338 5.521349 4.950594 3.765263 2.421938 30 C 5.131749 4.136492 3.768433 2.486132 1.399973 31 C 8.829008 7.727454 6.621136 5.705849 4.230073 32 H 6.300767 7.323048 9.049691 9.458543 10.885546 33 H 5.007835 6.460119 8.795752 8.607188 9.783361 34 H 2.958767 3.073022 4.309332 4.679900 6.007660 35 H 4.901590 5.297797 6.720991 6.270017 6.935822 36 H 1.085128 2.129157 4.479519 3.911483 4.949067 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288569 4.840786 2.737959 2.738086 2.162528 39 H 8.220288 6.865578 5.071769 4.653483 3.404588 40 H 6.952183 6.157074 5.889963 4.632744 3.404698 41 H 4.482515 3.743049 4.034685 2.678467 2.147337 42 H 2.758339 4.153781 6.486900 6.217223 7.368762 43 H 3.079316 4.114849 6.092298 6.150191 7.438006 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916816 13.233456 13.607441 12.724199 11.350953 33 H 11.054328 12.178779 12.173436 11.038297 9.790397 34 H 6.978885 8.239929 8.644912 7.892733 6.566201 35 H 8.115170 8.935389 8.728458 7.651930 6.682228 36 H 6.252247 7.321425 7.322286 6.251629 4.964238 37 H 2.923187 4.253367 5.283248 5.303821 4.304280 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610641 9.731581 9.776949 8.708695 7.441645 43 H 8.506156 9.732174 10.013863 9.130704 7.814714 31 32 33 34 35 31 C 0.000000 32 H 15.015943 0.000000 33 H 13.462123 4.166288 0.000000 34 H 10.032584 5.508610 6.080842 0.000000 35 H 9.832830 7.932047 7.018394 4.190829 0.000000 36 H 8.640107 6.871133 4.871152 3.968228 5.152893 37 H 6.623092 9.745347 9.773913 5.012573 7.523080 38 H 4.583197 11.782328 11.260466 6.919316 8.556539 39 H 2.675307 14.049694 13.151000 9.044127 9.888431 40 H 2.676166 13.188656 11.224783 8.475703 7.744215 41 H 4.596527 10.717816 8.918649 6.129742 5.927808 42 H 11.084943 5.195144 2.573225 4.783074 6.261047 43 H 11.377324 4.811191 3.529848 4.756754 7.320699 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590229 2.280114 0.000000 39 H 8.311044 4.707124 2.454276 0.000000 40 H 6.582395 6.321484 4.956178 4.302434 0.000000 41 H 4.185682 4.775805 4.295743 4.955199 2.475998 42 H 2.492353 7.493154 8.823827 10.686763 8.987139 43 H 3.221962 6.970011 8.510227 10.583711 9.587335 41 42 43 41 H 0.000000 42 H 6.647912 0.000000 43 H 7.215562 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252953 0.0642917 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3154919381 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2813609367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000013 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2355 1844. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2204 159. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001637 -0.000000265 0.000000072 2 9 -0.000000099 -0.000002504 -0.000000191 3 9 -0.000001515 0.000001088 0.000000101 4 8 0.000001477 0.000000521 0.000000140 5 1 0.000001709 0.000000681 0.000000183 6 7 0.000000346 0.000001897 0.000000109 7 7 0.000001370 0.000001446 0.000000251 8 7 0.000000535 0.000001724 0.000000154 9 7 0.000000018 0.000000026 0.000000100 10 7 -0.000001736 -0.000001501 -0.000000239 11 6 0.000001198 0.000001484 0.000000158 12 6 -0.000000003 0.000002119 0.000000214 13 6 0.000000485 0.000001883 0.000000103 14 6 0.000000769 0.000000935 0.000000104 15 6 -0.000000227 0.000000208 -0.000000010 16 6 0.000000159 -0.000000963 -0.000000012 17 6 -0.000000638 -0.000001483 -0.000000161 18 6 -0.000001522 -0.000001557 -0.000000274 19 6 -0.000001594 -0.000000503 -0.000000138 20 6 -0.000001147 0.000000326 -0.000000144 21 6 -0.000000050 0.000000654 0.000000048 22 6 0.000000531 0.000000047 0.000000021 23 6 0.000001416 -0.000000683 0.000000077 24 6 0.000000492 -0.000000511 -0.000000004 25 6 0.000000047 -0.000000689 -0.000000063 26 6 0.000000544 -0.000001024 -0.000000029 27 6 0.000000076 -0.000001284 -0.000000116 28 6 -0.000000885 -0.000001111 -0.000000136 29 6 -0.000001361 -0.000000780 -0.000000169 30 6 -0.000000933 -0.000000566 -0.000000105 31 6 -0.000001358 -0.000001321 -0.000000141 32 1 0.000001679 0.000001134 0.000000186 33 1 -0.000000661 0.000002550 0.000000116 34 1 0.000000873 -0.000001109 0.000000016 35 1 -0.000002028 -0.000001965 -0.000000325 36 1 -0.000000532 0.000001157 0.000000028 37 1 0.000001982 -0.000001067 0.000000048 38 1 0.000001314 -0.000001113 -0.000000001 39 1 0.000000500 -0.000001489 -0.000000077 40 1 -0.000002169 -0.000000671 -0.000000182 41 1 -0.000001351 -0.000000312 -0.000000095 42 1 -0.000000294 0.000002203 0.000000136 43 1 0.000000946 0.000002390 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002550 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000061 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= -9.09D-13 DEPred=-3.83D-12 R= 2.38D-01 Trust test= 2.38D-01 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.02660038D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29274 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79375 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27741 A8 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 -0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 0.00001 0.00001 2.11126 A26 2.02659 -0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 -0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07602 -0.00000 0.00000 0.00001 0.00001 2.07603 A30 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 -0.00000 0.00000 0.00000 0.00000 2.08297 A37 2.03795 0.00000 0.00000 0.00000 0.00000 2.03796 A38 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 0.00000 0.00000 -0.00000 -0.00000 2.16805 A40 2.12495 -0.00000 0.00000 -0.00001 -0.00001 2.12495 A41 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 0.00000 0.00000 -0.00000 -0.00000 2.11427 A43 2.10334 0.00000 0.00000 0.00001 0.00001 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13129 -0.00000 0.00000 0.00001 0.00001 2.13130 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24875 -0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 -0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 -0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12271 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0.00001 1.21646 D23 2.27305 -0.00000 0.00000 0.00001 0.00001 2.27306 D24 0.12055 0.00000 0.00000 0.00001 0.00001 0.12056 D25 -1.95258 -0.00000 0.00000 0.00001 0.00001 -1.95257 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13094 -0.00000 0.00000 -0.00001 -0.00001 -3.13095 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D30 1.17440 0.00000 0.00000 0.00001 0.00001 1.17441 D31 -1.31616 0.00000 0.00000 0.00002 0.00002 -1.31614 D32 -2.62173 0.00000 0.00000 0.00002 0.00002 -2.62172 D33 -2.99869 -0.00000 0.00000 0.00001 0.00001 -2.99868 D34 0.79393 0.00000 0.00000 0.00002 0.00002 0.79395 D35 -0.51164 -0.00000 0.00000 0.00002 0.00002 -0.51162 D36 -0.90097 -0.00000 0.00000 0.00001 0.00001 -0.90096 D37 2.89165 0.00000 0.00000 0.00002 0.00002 2.89167 D38 1.58608 0.00000 0.00000 0.00002 0.00002 1.58610 D39 -0.03361 0.00000 0.00000 -0.00001 -0.00001 -0.03362 D40 -2.58405 0.00000 0.00000 -0.00000 -0.00000 -2.58405 D41 2.44633 -0.00000 0.00000 -0.00002 -0.00002 2.44631 D42 -0.10411 -0.00000 0.00000 -0.00001 -0.00001 -0.10412 D43 0.07994 -0.00000 0.00000 0.00001 0.00001 0.07995 D44 2.67474 -0.00000 0.00000 0.00001 0.00001 2.67475 D45 -2.39599 -0.00000 0.00000 0.00001 0.00001 -2.39598 D46 0.19881 -0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88749 0.00000 0.00000 0.00002 0.00002 -2.88746 D48 0.27080 0.00000 0.00000 0.00002 0.00002 0.27082 D49 -0.26608 0.00000 0.00000 0.00001 0.00001 -0.26607 D50 2.89220 -0.00000 0.00000 0.00001 0.00001 2.89221 D51 2.29319 0.00000 0.00000 0.00002 0.00002 2.29321 D52 -0.83171 0.00000 0.00000 0.00002 0.00002 -0.83169 D53 0.04288 -0.00000 0.00000 -0.00003 -0.00003 0.04285 D54 3.07870 -0.00000 0.00000 -0.00002 -0.00002 3.07867 D55 -2.52964 -0.00000 0.00000 -0.00002 -0.00002 -2.52966 D56 0.50617 -0.00000 0.00000 -0.00001 -0.00001 0.50616 D57 1.20083 -0.00000 0.00000 -0.00003 -0.00003 1.20079 D58 -2.04654 -0.00000 0.00000 -0.00003 -0.00003 -2.04657 D59 -0.22919 -0.00000 0.00000 -0.00001 -0.00001 -0.22920 D60 -2.56898 -0.00000 0.00000 -0.00001 -0.00001 -2.56899 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05779 -0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13068 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20536 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02780 -0.00000 0.00000 0.00000 0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 -0.00001 -0.00001 -2.84252 D68 0.47431 -0.00000 0.00000 -0.00001 -0.00001 0.47430 D69 0.48988 -0.00000 0.00000 -0.00001 -0.00001 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00001 -0.00001 -2.47650 D71 -0.25570 0.00000 0.00000 0.00001 0.00001 -0.25569 D72 2.69895 0.00000 0.00000 0.00001 0.00001 2.69896 D73 2.78065 -0.00000 0.00000 0.00001 0.00001 2.78066 D74 -0.25188 -0.00000 0.00000 0.00000 0.00000 -0.25187 D75 -0.06322 -0.00000 0.00000 -0.00006 -0.00006 -0.06328 D76 3.06197 -0.00000 0.00000 -0.00005 -0.00005 3.06192 D77 1.27098 -0.00000 0.00000 -0.00005 -0.00005 1.27093 D78 -1.88702 -0.00000 0.00000 -0.00004 -0.00004 -1.88706 D79 -2.67951 -0.00000 0.00000 -0.00005 -0.00005 -2.67956 D80 0.44568 -0.00000 0.00000 -0.00004 -0.00004 0.44564 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D83 -3.12179 0.00000 0.00000 -0.00001 -0.00001 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00001 -0.00001 0.00988 D85 -2.95343 -0.00000 0.00000 -0.00006 -0.00006 -2.95349 D86 0.18857 -0.00000 0.00000 -0.00006 -0.00006 0.18851 D87 0.19850 -0.00000 0.00000 -0.00006 -0.00006 0.19844 D88 -2.94268 -0.00000 0.00000 -0.00006 -0.00006 -2.94275 D89 -3.13236 0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02159 -0.00000 0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00001 -0.00001 -3.12041 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13434 D94 -0.00618 -0.00000 0.00000 0.00000 0.00000 -0.00618 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000381 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-6.428477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708059 5.250762 7.303192 2 9 0 -1.091580 8.017426 3.885111 3 9 0 3.926325 9.708386 4.030415 4 8 0 3.114447 5.636640 4.849352 5 1 0 3.289058 5.419102 3.912018 6 7 0 5.231339 7.470096 0.931304 7 7 0 4.367638 6.040637 2.442237 8 7 0 4.965564 7.083332 3.067003 9 7 0 2.060517 7.508357 8.471424 10 7 0 -0.517389 9.401921 15.385914 11 6 0 4.550995 6.321919 1.164616 12 6 0 5.469494 7.922561 2.151298 13 6 0 4.957404 7.164369 4.517666 14 6 0 3.556736 6.923837 5.050524 15 6 0 2.444209 8.031707 4.946878 16 6 0 1.085426 7.559525 4.605712 17 6 0 0.142492 8.435573 4.209626 18 6 0 0.383064 9.854991 4.363863 19 6 0 1.672024 10.260669 4.334243 20 6 0 2.684672 9.396680 4.460462 21 6 0 3.107277 7.546337 6.302347 22 6 0 2.326248 6.878735 7.363701 23 6 0 1.051682 5.472464 8.871408 24 6 0 1.337735 6.723958 9.342320 25 6 0 0.940416 7.282704 10.649333 26 6 0 0.404754 6.470880 11.657041 27 6 0 0.025962 7.010883 12.875445 28 6 0 0.185253 8.382414 13.105128 29 6 0 0.725888 9.203146 12.109354 30 6 0 1.099082 8.652046 10.893569 31 6 0 -0.203311 8.946359 14.366545 32 1 0 4.181061 5.675216 0.382437 33 1 0 5.988395 8.832235 2.413379 34 1 0 0.853056 6.506310 4.692644 35 1 0 -0.451593 10.488742 4.658404 36 1 0 3.749306 8.320846 6.709085 37 1 0 0.490835 4.681456 9.347163 38 1 0 0.289802 5.404133 11.500333 39 1 0 -0.386538 6.375184 13.650469 40 1 0 0.849865 10.264917 12.289507 41 1 0 1.518211 9.281362 10.117757 42 1 0 5.348599 8.135716 4.806497 43 1 0 5.602520 6.381462 4.924275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213030 0.000000 3 F 5.958371 5.297153 0.000000 4 O 2.854499 4.928344 4.231893 0.000000 5 H 3.745392 5.093330 4.337982 0.977961 0.000000 6 N 7.611827 7.000276 4.039492 4.816004 4.106542 7 N 5.596976 5.982696 4.021126 2.743702 1.926109 8 N 5.649332 6.183109 2.983134 2.948952 2.508861 9 N 2.566267 5.588303 5.295652 4.211117 5.163573 10 N 9.354953 11.598060 12.197864 11.763789 12.728008 11 C 6.849218 6.489569 4.480087 4.013796 3.155278 12 C 6.915845 6.786958 3.016890 4.248668 3.757891 13 C 4.688208 6.141502 2.787932 2.416705 2.489206 14 C 3.360253 4.915381 2.988467 1.375851 1.905801 15 C 3.718573 3.691796 2.418228 2.488991 2.934350 16 C 3.604782 2.338439 3.608223 2.806025 3.149383 17 C 4.707884 1.342792 3.996194 4.132287 4.369045 18 C 5.620871 2.404251 3.561935 5.048826 5.322225 19 C 5.823669 3.587668 2.340769 4.871095 5.121898 20 C 5.120891 4.061213 1.350482 3.804451 4.060444 21 C 2.868652 4.867787 3.241446 2.399623 3.204973 22 C 1.742445 5.007869 4.655960 2.913076 3.869322 23 C 1.714434 5.994461 7.045695 4.523151 5.440979 24 C 2.542733 6.111936 6.619965 4.952346 5.915953 25 C 3.989325 7.100952 7.655694 6.409034 7.374317 26 C 4.705666 8.064348 9.002685 7.374485 8.331317 27 C 6.080911 9.115269 10.036130 8.708930 9.670811 28 C 6.766730 9.315161 9.904758 9.180267 10.145349 29 C 6.299619 8.505721 8.704443 8.434028 9.385370 30 C 4.983010 7.370225 7.497469 7.048896 7.999374 31 C 8.197665 10.559942 11.156620 10.608427 11.573043 32 H 7.361573 6.749476 5.444180 4.592655 3.649549 33 H 7.420142 7.277084 2.763074 4.940179 4.602371 34 H 3.020330 2.591754 4.487407 2.427916 2.779480 35 H 6.252634 2.667389 4.491046 6.024616 6.344353 36 H 3.734310 5.612582 3.021899 3.326653 4.056543 37 H 2.446131 6.592931 8.083342 5.293961 6.157514 38 H 4.432941 8.168790 9.356846 7.229678 8.159552 39 H 6.777875 9.927550 11.056965 9.500633 10.452825 40 H 7.123313 8.913714 8.831021 9.050149 9.980677 41 H 4.919711 6.874185 6.560267 6.602126 7.520915 42 H 5.273516 6.506831 2.257976 3.352410 3.524457 43 H 4.701548 6.969018 3.831063 2.598245 2.702389 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186650 1.354645 0.000000 9 N 8.179792 6.620280 6.150424 0.000000 10 N 15.675318 14.237293 13.681893 7.618488 0.000000 11 C 1.354849 1.321006 2.090621 7.810222 15.408448 12 C 1.322811 2.200085 1.340435 7.192822 14.600902 13 C 3.609779 2.432694 1.452947 4.913501 12.373311 14 C 4.480030 2.870673 2.438153 3.779271 11.382429 15 C 4.920197 3.733251 3.284901 3.583788 10.937185 16 C 5.540566 4.214328 4.201173 3.987123 11.053335 17 C 6.129919 5.168292 5.137720 4.764606 11.237379 18 C 6.401247 5.841128 5.510286 5.019223 11.068049 19 C 5.660036 5.353007 4.748554 4.984217 11.299134 20 C 4.759432 4.262468 3.534936 4.476958 11.385022 21 C 5.776293 4.330830 3.759661 2.408743 9.954526 22 C 7.082726 5.393560 5.046728 1.301571 8.877423 23 C 9.192678 7.256213 7.183626 2.307075 7.767973 24 C 9.298498 7.566927 7.257403 1.377009 6.865712 25 C 10.624840 8.980256 8.586809 2.459437 5.389943 26 C 11.804059 10.040029 9.744990 3.737120 4.831753 27 C 13.037229 11.342105 10.982278 4.876709 3.509238 28 C 13.209742 11.690744 11.193879 5.074623 2.595205 29 C 12.175852 10.803563 10.209436 4.229430 3.510141 30 C 10.849852 9.430160 8.869367 2.845904 4.832852 31 C 14.567789 13.096790 12.564544 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560890 16.157602 33 H 2.150605 3.228112 2.128866 7.340354 14.523651 34 H 5.852002 4.199223 4.459640 4.091606 11.162827 35 H 7.436344 6.922574 6.593555 5.452753 10.782625 36 H 6.025193 4.877262 4.034289 2.572545 9.729377 37 H 10.053635 8.034611 8.076671 3.349953 7.730836 38 H 11.848687 9.954044 9.787927 4.091147 5.633081 39 H 13.947636 12.179433 11.880919 5.839064 3.491422 40 H 12.490681 11.277766 10.588486 4.862310 3.493120 41 H 10.072683 8.805404 8.150381 2.479527 5.649042 42 H 3.933691 3.307774 2.068832 4.963542 12.162942 43 H 4.155324 2.793135 2.085136 5.137893 12.490891 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056000 3.614084 1.517783 0.000000 15 C 4.654829 4.120623 2.693074 1.573479 0.000000 16 C 5.038152 5.037459 3.893085 2.590238 1.478391 17 C 5.759733 5.733834 4.989412 3.827470 2.450419 18 C 6.331622 5.873798 5.309209 4.374399 2.812933 19 C 5.817969 4.965156 4.518234 3.898673 2.437184 20 C 4.878516 3.906469 3.186189 2.687680 1.468869 21 C 5.475382 4.790910 2.598838 1.468530 1.585099 22 C 6.609705 6.175655 3.886449 2.620481 2.680353 23 C 8.506551 8.407135 6.088701 4.793843 4.887820 24 C 8.795540 8.379671 6.047583 4.835642 4.717457 25 C 10.194079 9.650832 7.331271 6.190361 5.944778 26 C 11.282929 10.868216 8.495777 7.333910 7.184834 27 C 12.573548 12.061116 9.705419 8.585064 8.351776 28 C 12.879486 12.170499 9.899574 8.852739 8.472479 29 C 11.946557 11.104260 8.927266 7.939524 7.458281 30 C 10.582898 9.801018 7.599472 6.570232 6.128402 31 C 14.275225 13.507077 11.260945 10.247770 9.827312 32 H 1.080222 3.136796 4.463228 4.872359 5.422530 33 H 3.150749 1.079561 2.876238 4.063187 4.429528 34 H 5.114268 5.456712 4.160449 2.759039 2.218837 35 H 7.388833 6.923159 6.350474 5.378570 3.808663 36 H 5.948072 4.887852 2.756676 2.177049 2.211844 37 H 9.280630 9.331253 7.031297 5.734904 5.865352 38 H 11.217270 10.980717 8.581526 7.387990 7.381963 39 H 13.426787 12.996862 10.610779 9.476787 9.301059 40 H 12.369673 11.384678 9.321309 8.419789 7.838581 41 H 9.905293 8.995746 6.904400 5.948980 5.399732 42 H 4.146002 2.666483 1.086265 2.176918 2.909640 43 H 3.904393 3.175230 1.092908 2.120221 3.563530 16 17 18 19 20 16 C 0.000000 17 C 1.346652 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777404 2.384528 1.351618 0.000000 20 C 2.440046 2.729345 2.348783 1.337110 0.000000 21 C 2.639436 3.736331 4.063119 3.647051 2.644788 22 C 3.099939 4.140136 4.651139 4.587276 3.859704 23 C 4.749013 5.598112 6.322306 6.625526 6.125567 24 C 4.816356 5.541009 5.958170 6.140107 5.726274 25 C 6.051695 6.590570 6.814281 7.020249 6.768563 26 C 7.167267 7.706672 8.040095 8.342173 8.096239 27 C 8.355355 8.782923 8.981286 9.285621 9.141811 28 C 8.586473 8.895763 8.866640 9.092126 9.055720 29 C 7.689955 7.958343 7.780428 7.903537 7.898091 30 C 6.382079 6.755517 6.678085 6.777956 6.667341 31 C 9.942737 10.175631 10.060968 10.290354 10.328297 32 H 5.565036 6.211038 6.909925 6.552741 5.720032 33 H 5.519531 6.128493 6.022471 4.935706 3.927306 34 H 1.082042 2.111934 3.397448 3.859322 3.429718 35 H 3.308401 2.183996 1.088598 2.160289 3.326851 36 H 3.478512 4.389712 4.380098 3.703767 2.710566 37 H 5.578367 6.372521 7.184034 7.592904 7.136253 38 H 7.267361 7.897198 8.411185 8.766375 8.440120 39 H 9.239966 9.677530 9.946979 10.301784 10.149779 40 H 8.149561 8.314527 7.949954 7.997637 8.087911 41 H 5.790913 6.124866 5.892785 5.867857 5.777449 42 H 4.306617 5.248783 5.273364 4.272663 2.967537 43 H 4.679043 5.877244 6.294616 5.553844 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423901 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864265 3.588745 2.539757 1.475920 0.000000 26 C 6.093684 4.721361 3.029043 2.508473 1.400524 27 C 7.279205 5.973951 4.410345 3.779688 2.421918 28 C 7.450844 6.309428 5.209884 4.270528 2.794739 29 C 6.491330 5.521346 4.950599 3.765263 2.421938 30 C 5.131740 4.136488 3.768438 2.486132 1.399973 31 C 8.829005 7.727454 6.621139 5.705850 4.230074 32 H 6.300750 7.323035 9.049683 9.458535 10.885539 33 H 5.007839 6.460122 8.795757 8.607189 9.783357 34 H 2.958769 3.073035 4.309334 4.679933 6.007708 35 H 4.901617 5.297847 6.721033 6.270117 6.935965 36 H 1.085128 2.129155 4.479520 3.911477 4.949056 37 H 4.931958 3.482944 1.080086 2.211126 2.943511 38 H 6.288582 4.840794 2.737951 2.738088 2.162528 39 H 8.220295 6.865583 5.071766 4.653484 3.404588 40 H 6.952170 6.157069 5.889969 4.632744 3.404698 41 H 4.482499 3.743042 4.034692 2.678468 2.147337 42 H 2.758343 4.153781 6.486903 6.217216 7.368747 43 H 3.079327 4.114856 6.092312 6.150188 7.437992 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386045 0.000000 31 C 3.720100 2.453979 1.435336 2.454436 3.720808 32 H 11.916807 13.233447 13.607434 12.724194 11.350948 33 H 11.054336 12.178783 12.173425 11.038275 9.790377 34 H 6.978901 8.239958 8.644976 7.892825 6.566291 35 H 8.115262 8.935510 8.728650 7.652182 6.682464 36 H 6.252253 7.321427 7.322269 6.251593 4.964200 37 H 2.923181 4.253365 5.283254 5.303832 4.304291 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610646 9.731579 9.776925 8.708650 7.441601 43 H 8.506169 9.732177 10.013837 9.130652 7.814664 31 32 33 34 35 31 C 0.000000 32 H 15.015937 0.000000 33 H 13.462111 4.166288 0.000000 34 H 10.032652 5.508559 6.080846 0.000000 35 H 9.833036 7.931924 7.018376 4.190829 0.000000 36 H 8.640089 6.871117 4.871153 3.968229 5.152924 37 H 6.623098 9.745339 9.773919 5.012568 7.523111 38 H 4.583197 11.782318 11.260488 6.919298 8.556572 39 H 2.675308 14.049684 13.151011 9.044137 9.888520 40 H 2.676166 13.188652 11.224749 8.475816 7.744523 41 H 4.596527 10.717814 8.918616 6.129861 5.928106 42 H 11.084916 5.195144 2.573227 4.783078 6.261061 43 H 11.377294 4.811198 3.529843 4.756747 7.320705 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590254 2.280092 0.000000 39 H 8.311054 4.707117 2.454274 0.000000 40 H 6.582346 6.321498 4.956177 4.302434 0.000000 41 H 4.185621 4.775819 4.295743 4.955199 2.475998 42 H 2.492358 7.493158 8.823855 10.686773 8.987076 43 H 3.221981 6.970027 8.510269 10.583729 9.587262 41 42 43 41 H 0.000000 42 H 6.647846 0.000000 43 H 7.215487 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252943 0.0642913 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3149841461 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2808531537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000036 -0.000033 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2687 596. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1804 1312. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001701 -0.000000370 0.000000197 2 9 -0.000000104 -0.000002456 -0.000000182 3 9 -0.000001228 0.000001199 -0.000000118 4 8 0.000001612 0.000000674 0.000000143 5 1 0.000001705 0.000000668 0.000000167 6 7 0.000000345 0.000002071 0.000000320 7 7 0.000001372 0.000001187 -0.000000000 8 7 0.000000585 0.000002003 0.000000127 9 7 0.000000013 -0.000000018 -0.000000181 10 7 -0.000001707 -0.000001496 -0.000000122 11 6 0.000001105 0.000001222 0.000000298 12 6 0.000000117 0.000002246 0.000000068 13 6 0.000000402 0.000001977 0.000000177 14 6 0.000000127 0.000000610 0.000000148 15 6 -0.000000200 0.000000204 0.000000079 16 6 0.000000053 -0.000000811 -0.000000073 17 6 -0.000000441 -0.000001915 -0.000000202 18 6 -0.000001399 -0.000001091 -0.000000067 19 6 -0.000002062 -0.000000550 -0.000000221 20 6 -0.000001268 0.000000139 -0.000000019 21 6 0.000000462 0.000000753 0.000000021 22 6 0.000000289 0.000000307 -0.000000012 23 6 0.000001412 -0.000000754 -0.000000026 24 6 0.000000461 -0.000000491 0.000000038 25 6 0.000000018 -0.000000736 -0.000000026 26 6 0.000000518 -0.000001067 -0.000000024 27 6 0.000000138 -0.000001122 -0.000000000 28 6 -0.000000873 -0.000001108 -0.000000069 29 6 -0.000001475 -0.000000774 -0.000000091 30 6 -0.000000969 -0.000000494 -0.000000052 31 6 -0.000001333 -0.000001425 -0.000000483 32 1 0.000001757 0.000001098 0.000000213 33 1 -0.000000657 0.000002501 0.000000168 34 1 0.000000936 -0.000001006 -0.000000043 35 1 -0.000001961 -0.000002038 -0.000000266 36 1 -0.000000483 0.000001067 0.000000093 37 1 0.000001965 -0.000001083 0.000000102 38 1 0.000001368 -0.000001120 0.000000031 39 1 0.000000571 -0.000001512 -0.000000088 40 1 -0.000002192 -0.000000706 -0.000000224 41 1 -0.000001391 -0.000000299 -0.000000133 42 1 -0.000000279 0.000002132 0.000000124 43 1 0.000000990 0.000002385 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002501 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000066 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= -1.82D-11 DEPred=-6.43D-11 R= 2.83D-01 Trust test= 2.83D-01 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-5.51192028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69440 0.30560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 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0.00000 -0.00000 0.00000 0.02158 D91 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13434 0.00000 -0.00000 0.00000 0.00000 3.13434 D94 -0.00618 0.00000 -0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 -0.00000 0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 -0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 -0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 -0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 0.00000 -0.00000 0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 -0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14138 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.455118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708064 5.250758 7.303192 2 9 0 -1.091586 8.017452 3.885136 3 9 0 3.926326 9.708385 4.030404 4 8 0 3.114439 5.636640 4.849343 5 1 0 3.289054 5.419101 3.912010 6 7 0 5.231344 7.470087 0.931301 7 7 0 4.367648 6.040624 2.442235 8 7 0 4.965566 7.083325 3.067000 9 7 0 2.060512 7.508357 8.471419 10 7 0 -0.517392 9.401921 15.385909 11 6 0 4.551007 6.321905 1.164613 12 6 0 5.469493 7.922555 2.151295 13 6 0 4.957402 7.164363 4.517662 14 6 0 3.556733 6.923835 5.050519 15 6 0 2.444211 8.031710 4.946879 16 6 0 1.085424 7.559536 4.605717 17 6 0 0.142490 8.435591 4.209646 18 6 0 0.383070 9.855007 4.363894 19 6 0 1.672032 10.260677 4.334262 20 6 0 2.684678 9.396684 4.460466 21 6 0 3.107279 7.546334 6.302345 22 6 0 2.326247 6.878734 7.363698 23 6 0 1.051684 5.472461 8.871406 24 6 0 1.337732 6.723957 9.342316 25 6 0 0.940412 7.282704 10.649327 26 6 0 0.404773 6.470876 11.657045 27 6 0 0.025981 7.010879 12.875449 28 6 0 0.185248 8.382415 13.105121 29 6 0 0.725858 9.203151 12.109339 30 6 0 1.099053 8.652051 10.893554 31 6 0 -0.203316 8.946359 14.366539 32 1 0 4.181080 5.675197 0.382434 33 1 0 5.988388 8.832233 2.413375 34 1 0 0.853051 6.506321 4.692641 35 1 0 -0.451581 10.488759 4.658449 36 1 0 3.749314 8.320838 6.709085 37 1 0 0.490839 4.681453 9.347163 38 1 0 0.289843 5.404125 11.500345 39 1 0 -0.386500 6.375177 13.650481 40 1 0 0.849817 10.264926 12.289484 41 1 0 1.518165 9.281370 10.117735 42 1 0 5.348598 8.135710 4.806493 43 1 0 5.602516 6.381456 4.924273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213035 0.000000 3 F 5.958378 5.297150 0.000000 4 O 2.854500 4.928347 4.231895 0.000000 5 H 3.745395 5.093344 4.337982 0.977960 0.000000 6 N 7.611828 7.000300 4.039491 4.816002 4.106539 7 N 5.596980 5.982730 4.021134 2.743704 1.926110 8 N 5.649331 6.183125 2.983137 2.948952 2.508860 9 N 2.566267 5.588281 5.295659 4.211118 5.163575 10 N 9.354952 11.598027 12.197871 11.763790 12.728010 11 C 6.849221 6.489606 4.480093 4.013795 3.155277 12 C 6.915844 6.786971 3.016886 4.248665 3.757888 13 C 4.688205 6.141507 2.787936 2.416705 2.489205 14 C 3.360253 4.915383 2.988470 1.375851 1.905801 15 C 3.718577 3.691796 2.418229 2.488991 2.934354 16 C 3.604789 2.338439 3.608222 2.806026 3.149392 17 C 4.707888 1.342792 3.996192 4.132290 4.369057 18 C 5.620871 2.404251 3.561935 5.048828 5.322237 19 C 5.823670 3.587667 2.340769 4.871095 5.121905 20 C 5.120895 4.061213 1.350483 3.804452 4.060448 21 C 2.868653 4.867784 3.241454 2.399624 3.204974 22 C 1.742446 5.007859 4.655967 2.913078 3.869324 23 C 1.714434 5.994454 7.045703 4.523152 5.440982 24 C 2.542733 6.111916 6.619973 4.952348 5.915955 25 C 3.989325 7.100926 7.655702 6.409035 7.374319 26 C 4.705666 8.064339 9.002692 7.374486 8.331319 27 C 6.080911 9.115254 10.036138 8.708931 9.670813 28 C 6.766730 9.315129 9.904765 9.180268 10.145350 29 C 6.299618 8.505674 8.704450 8.434030 9.385372 30 C 4.983010 7.370178 7.497476 7.048898 7.999376 31 C 8.197665 10.559909 11.156627 10.608428 11.573044 32 H 7.361579 6.749525 5.444188 4.592656 3.649549 33 H 7.420138 7.277086 2.763064 4.940176 4.602367 34 H 3.020341 2.591755 4.487404 2.427916 2.779485 35 H 6.252630 2.667391 4.491046 6.024616 6.344364 36 H 3.734308 5.612578 3.021912 3.326653 4.056543 37 H 2.446132 6.592927 8.083350 5.293962 6.157517 38 H 4.432942 8.168796 9.356853 7.229677 8.159554 39 H 6.777875 9.927546 11.056972 9.500633 10.452826 40 H 7.123312 8.913655 8.831028 9.050151 9.980679 41 H 4.919710 6.874124 6.560274 6.602128 7.520917 42 H 5.273514 6.506831 2.257981 3.352410 3.524456 43 H 4.701541 6.969023 3.831067 2.598248 2.702390 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179793 6.620285 6.150425 0.000000 10 N 15.675320 14.237298 13.681894 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810227 15.408453 12 C 1.322811 2.200085 1.340435 7.192821 14.600902 13 C 3.609778 2.432694 1.452947 4.913501 12.373311 14 C 4.480031 2.870678 2.438154 3.779272 11.382429 15 C 4.920203 3.733266 3.284906 3.583784 10.937181 16 C 5.540576 4.214350 4.201181 3.987113 11.053323 17 C 6.129941 5.168324 5.137735 4.764586 11.237353 18 C 6.401274 5.841161 5.510302 5.019197 11.068015 19 C 5.660057 5.353033 4.748567 4.984200 11.299112 20 C 4.759443 4.262486 3.534944 4.476953 11.385016 21 C 5.776295 4.330837 3.759663 2.408743 9.954526 22 C 7.082727 5.393565 5.046729 1.301571 8.877423 23 C 9.192679 7.256217 7.183626 2.307075 7.767973 24 C 9.298500 7.566932 7.257404 1.377009 6.865712 25 C 10.624841 8.980261 8.586810 2.459437 5.389942 26 C 11.804059 10.040032 9.744989 3.737119 4.831753 27 C 13.037229 11.342109 10.982277 4.876708 3.509237 28 C 13.209744 11.690749 11.193880 5.074623 2.595205 29 C 12.175855 10.803570 10.209441 4.229432 3.510141 30 C 10.849855 9.430168 8.869372 2.845906 4.832852 31 C 14.567791 13.096795 12.564546 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560897 16.157610 33 H 2.150605 3.228113 2.128866 7.340351 14.523649 34 H 5.852006 4.199238 4.459644 4.091601 11.162822 35 H 7.436374 6.922607 6.593571 5.452719 10.782576 36 H 6.025196 4.877266 4.034289 2.572547 9.729378 37 H 10.053636 8.034615 8.076671 3.349953 7.730835 38 H 11.848685 9.954045 9.787922 4.091144 5.633081 39 H 13.947636 12.179435 11.880915 5.839062 3.491421 40 H 12.490686 11.277774 10.588493 4.862312 3.493120 41 H 10.072687 8.805413 8.150389 2.479531 5.649042 42 H 3.933690 3.307774 2.068832 4.963543 12.162943 43 H 4.155324 2.793131 2.085135 5.137892 12.490889 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056004 3.614083 1.517783 0.000000 15 C 4.654842 4.120623 2.693074 1.573478 0.000000 16 C 5.038173 5.037463 3.893087 2.590238 1.478392 17 C 5.759767 5.733845 4.989416 3.827471 2.450419 18 C 6.331659 5.873812 5.309212 4.374399 2.812933 19 C 5.817998 4.965166 4.518236 3.898672 2.437182 20 C 4.878535 3.906472 3.186190 2.687681 1.468869 21 C 5.475387 4.790910 2.598836 1.468530 1.585099 22 C 6.609710 6.175654 3.886448 2.620482 2.680351 23 C 8.506555 8.407134 6.088699 4.793844 4.887822 24 C 8.795544 8.379670 6.047582 4.835642 4.717455 25 C 10.194083 9.650832 7.331271 6.190362 5.944775 26 C 11.282933 10.868213 8.495772 7.333908 7.184834 27 C 12.573552 12.061113 9.705414 8.585063 8.351776 28 C 12.879491 12.170499 9.899574 8.852739 8.472475 29 C 11.946563 11.104263 8.927272 7.939526 7.458274 30 C 10.582904 9.801021 7.599478 6.570234 6.128395 31 C 14.275230 13.507077 11.260945 10.247770 9.827308 32 H 1.080222 3.136796 4.463228 4.872363 5.422547 33 H 3.150749 1.079561 2.876238 4.063183 4.429522 34 H 5.114281 5.456711 4.160449 2.759038 2.218837 35 H 7.388873 6.923174 6.350475 5.378567 3.808661 36 H 5.948076 4.887852 2.756673 2.177050 2.211845 37 H 9.280634 9.331252 7.031295 5.734904 5.865355 38 H 11.217272 10.980711 8.581516 7.387987 7.381967 39 H 13.426790 12.996858 10.610772 9.476785 9.301060 40 H 12.369680 11.384683 9.321318 8.419792 7.838571 41 H 9.905300 8.995752 6.904411 5.948984 5.399720 42 H 4.146002 2.666483 1.086265 2.176918 2.909637 43 H 3.904390 3.175231 1.092908 2.120222 3.563529 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777402 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639435 3.736328 4.063113 3.647046 2.644789 22 C 3.099934 4.140126 4.651125 4.587267 3.859702 23 C 4.749013 5.598106 6.322296 6.625520 6.125569 24 C 4.816349 5.540992 5.958149 6.140093 5.726272 25 C 6.051685 6.590548 6.814254 7.020231 6.768559 26 C 7.167266 7.706663 8.040079 8.342163 8.096238 27 C 8.355352 8.782911 8.981267 9.285609 9.141809 28 C 8.586462 8.895737 8.866607 9.092105 9.055714 29 C 7.689935 7.958305 7.780382 7.903507 7.898081 30 C 6.382059 6.755479 6.678039 6.777927 6.667331 31 C 9.942725 10.175605 10.060934 10.290332 10.328290 32 H 5.565064 6.211081 6.909972 6.552778 5.720055 33 H 5.519527 6.128494 6.022474 4.935706 3.927301 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326852 36 H 3.478512 4.389708 4.380091 3.703763 2.710569 37 H 5.578369 6.372518 7.184027 7.592900 7.136255 38 H 7.267369 7.897202 8.411182 8.766373 8.440122 39 H 9.239969 9.677526 9.946967 10.301776 10.149779 40 H 8.149535 8.314479 7.949898 7.997600 8.087897 41 H 5.790883 6.124814 5.892724 5.867817 5.777434 42 H 4.306616 5.248782 5.273362 4.272660 2.967535 43 H 4.679045 5.877248 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721360 3.029044 2.508473 1.400524 27 C 7.279203 5.973951 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209883 4.270528 2.794738 29 C 6.491332 5.521347 4.950598 3.765263 2.421938 30 C 5.131743 4.136489 3.768437 2.486132 1.399974 31 C 8.829005 7.727454 6.621138 5.705849 4.230073 32 H 6.300757 7.323042 9.049689 9.458541 10.885546 33 H 5.007835 6.460119 8.795754 8.607186 9.783354 34 H 2.958769 3.073034 4.309339 4.679931 6.007704 35 H 4.901607 5.297828 6.721017 6.270086 6.935925 36 H 1.085128 2.129155 4.479519 3.911478 4.949057 37 H 4.931959 3.482944 1.080086 2.211126 2.943510 38 H 6.288578 4.840792 2.737954 2.738087 2.162528 39 H 8.220292 6.865581 5.071767 4.653484 3.404588 40 H 6.952173 6.157070 5.889968 4.632744 3.404698 41 H 4.482504 3.743044 4.034690 2.678468 2.147337 42 H 2.758341 4.153780 6.486901 6.217216 7.368748 43 H 3.079322 4.114853 6.092307 6.150186 7.437991 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916814 13.233454 13.607442 12.724202 11.350955 33 H 11.054330 12.178777 12.173423 11.038275 9.790378 34 H 6.978906 8.239961 8.644970 7.892811 6.566277 35 H 8.115238 8.935480 8.728603 7.652118 6.682402 36 H 6.252249 7.321423 7.322270 6.251600 4.964208 37 H 2.923183 4.253366 5.283253 5.303829 4.304288 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610641 9.731574 9.776926 8.708657 7.441609 43 H 8.506159 9.732168 10.013836 9.130658 7.814671 31 32 33 34 35 31 C 0.000000 32 H 15.015945 0.000000 33 H 13.462108 4.166288 0.000000 34 H 10.032646 5.508578 6.080839 0.000000 35 H 9.832987 7.931975 7.018379 4.190829 0.000000 36 H 8.640090 6.871124 4.871150 3.968230 5.152912 37 H 6.623097 9.745346 9.773916 5.012575 7.523098 38 H 4.583196 11.782324 11.260479 6.919312 8.556562 39 H 2.675308 14.049691 13.151003 9.044146 9.888500 40 H 2.676166 13.188660 11.224752 8.475797 7.744446 41 H 4.596527 10.717821 8.918621 6.129838 5.928026 42 H 11.084916 5.195144 2.573226 4.783076 6.261057 43 H 11.377292 4.811194 3.529846 4.756749 7.320703 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590245 2.280099 0.000000 39 H 8.311048 4.707119 2.454274 0.000000 40 H 6.582356 6.321494 4.956177 4.302434 0.000000 41 H 4.185636 4.775816 4.295743 4.955199 2.475998 42 H 2.492356 7.493157 8.823844 10.686765 8.987088 43 H 3.221973 6.970022 8.510252 10.583716 9.587274 41 42 43 41 H 0.000000 42 H 6.647861 0.000000 43 H 7.215502 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252941 0.0642914 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3147517976 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2806208099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000020 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2504 1730. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001642 -0.000000304 0.000000073 2 9 -0.000000113 -0.000002484 -0.000000188 3 9 -0.000001394 0.000001125 -0.000000018 4 8 0.000001553 0.000000644 0.000000140 5 1 0.000001741 0.000000649 0.000000160 6 7 0.000000404 0.000001911 0.000000123 7 7 0.000001374 0.000001415 0.000000168 8 7 0.000000505 0.000001818 0.000000234 9 7 -0.000000010 -0.000000017 0.000000018 10 7 -0.000001695 -0.000001545 -0.000000297 11 6 0.000001181 0.000001391 0.000000216 12 6 0.000000011 0.000002102 0.000000161 13 6 0.000000405 0.000001948 0.000000120 14 6 0.000000452 0.000000706 0.000000112 15 6 -0.000000110 0.000000288 0.000000011 16 6 0.000000119 -0.000000901 -0.000000008 17 6 -0.000000589 -0.000001616 -0.000000127 18 6 -0.000001504 -0.000001407 -0.000000235 19 6 -0.000001757 -0.000000488 -0.000000162 20 6 -0.000001187 0.000000213 -0.000000068 21 6 0.000000135 0.000000664 -0.000000002 22 6 0.000000470 0.000000140 0.000000047 23 6 0.000001467 -0.000000665 0.000000058 24 6 0.000000454 -0.000000480 0.000000039 25 6 0.000000044 -0.000000688 -0.000000046 26 6 0.000000597 -0.000000996 -0.000000110 27 6 0.000000092 -0.000001355 -0.000000118 28 6 -0.000000846 -0.000001159 -0.000000222 29 6 -0.000001336 -0.000000714 -0.000000240 30 6 -0.000000965 -0.000000657 -0.000000146 31 6 -0.000001461 -0.000001195 0.000000106 32 1 0.000001690 0.000001137 0.000000179 33 1 -0.000000667 0.000002547 0.000000136 34 1 0.000000888 -0.000001085 -0.000000003 35 1 -0.000001986 -0.000001994 -0.000000299 36 1 -0.000000509 0.000001126 0.000000062 37 1 0.000001957 -0.000001077 0.000000061 38 1 0.000001299 -0.000001113 0.000000003 39 1 0.000000488 -0.000001493 -0.000000052 40 1 -0.000002167 -0.000000661 -0.000000164 41 1 -0.000001356 -0.000000307 -0.000000100 42 1 -0.000000294 0.000002213 0.000000140 43 1 0.000000979 0.000002368 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002547 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000047 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= 1.36D-11 DEPred=-1.46D-11 R=-9.38D-01 Trust test=-9.38D-01 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.89188355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685449D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29274 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78909 R37 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 -0.00000 1.86591 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00736 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 -0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 -0.00000 0.00000 0.00000 0.00000 2.02658 A27 2.16561 0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07602 -0.00000 0.00000 0.00000 0.00000 2.07603 A30 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 -0.00000 0.00000 0.00000 0.00000 2.08296 A37 2.03796 0.00000 0.00000 0.00000 0.00000 2.03796 A38 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 0.00000 0.00000 -0.00000 -0.00000 2.16806 A40 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A41 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 -0.00000 0.00000 -0.00000 -0.00000 2.11427 A43 2.10335 -0.00000 0.00000 0.00000 0.00000 2.10335 A44 2.19285 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2.10230 A63 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 -0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A76 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12272 -0.00000 0.00000 0.00000 0.00000 3.12272 D5 -0.84999 0.00000 0.00000 -0.00001 -0.00001 -0.85000 D6 1.68291 0.00000 0.00000 -0.00001 -0.00001 1.68289 D7 2.90549 0.00000 0.00000 -0.00001 -0.00001 2.90548 D8 -0.00802 -0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D11 -3.13171 0.00000 0.00000 0.00000 0.00000 -3.13171 D12 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D13 3.11875 -0.00000 0.00000 0.00000 0.00000 3.11875 D14 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 -0.00000 0.00000 -0.00000 -0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D19 0.01826 -0.00000 0.00000 -0.00000 -0.00000 0.01826 D20 -0.84111 0.00000 0.00000 0.00001 0.00001 -0.84109 D21 -2.99360 0.00000 0.00000 0.00001 0.00001 -2.99359 D22 1.21646 0.00000 0.00000 0.00001 0.00001 1.21647 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0.00000 -0.00001 -0.00001 2.44631 D42 -0.10412 0.00000 0.00000 -0.00000 -0.00000 -0.10412 D43 0.07995 -0.00000 0.00000 0.00001 0.00001 0.07995 D44 2.67474 -0.00000 0.00000 0.00000 0.00000 2.67475 D45 -2.39599 -0.00000 0.00000 0.00001 0.00001 -2.39598 D46 0.19881 -0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88747 0.00000 0.00000 0.00000 0.00000 -2.88747 D48 0.27081 -0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26607 0.00000 0.00000 0.00000 0.00000 -0.26607 D50 2.89221 -0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29321 0.00000 0.00000 0.00000 0.00000 2.29321 D52 -0.83170 0.00000 0.00000 0.00000 0.00000 -0.83170 D53 0.04286 -0.00000 0.00000 -0.00000 -0.00000 0.04286 D54 3.07868 -0.00000 0.00000 -0.00000 -0.00000 3.07868 D55 -2.52965 0.00000 0.00000 -0.00000 -0.00000 -2.52966 D56 0.50616 -0.00000 0.00000 -0.00000 -0.00000 0.50616 D57 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20080 D58 -2.04656 -0.00000 0.00000 -0.00000 -0.00000 -2.04657 D59 -0.22920 -0.00000 0.00000 0.00000 0.00000 -0.22920 D60 -2.56899 -0.00000 0.00000 -0.00000 -0.00000 -2.56899 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48987 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25569 D72 2.69896 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78066 -0.00000 0.00000 -0.00000 -0.00000 2.78066 D74 -0.25188 0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06326 -0.00000 0.00000 -0.00004 -0.00004 -0.06330 D76 3.06193 -0.00000 0.00000 -0.00003 -0.00003 3.06190 D77 1.27094 -0.00000 0.00000 -0.00004 -0.00004 1.27090 D78 -1.88705 -0.00000 0.00000 -0.00003 -0.00003 -1.88708 D79 -2.67955 -0.00000 0.00000 -0.00004 -0.00004 -2.67959 D80 0.44564 -0.00000 0.00000 -0.00003 -0.00003 0.44561 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 0.00000 0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95347 -0.00000 0.00000 -0.00004 -0.00004 -2.95351 D86 0.18852 -0.00000 0.00000 -0.00004 -0.00004 0.18848 D87 0.19846 -0.00000 0.00000 -0.00004 -0.00004 0.19841 D88 -2.94273 -0.00000 0.00000 -0.00004 -0.00004 -2.94277 D89 -3.13236 0.00000 0.00000 -0.00000 -0.00000 -3.13236 D90 0.02158 -0.00000 0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12042 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.407775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708024 5.250779 7.303179 2 9 0 -1.091589 8.017394 3.885076 3 9 0 3.926300 9.708391 4.030395 4 8 0 3.114453 5.636644 4.849358 5 1 0 3.289070 5.419103 3.912026 6 7 0 5.231371 7.470091 0.931317 7 7 0 4.367660 6.040638 2.442251 8 7 0 4.965574 7.083341 3.067016 9 7 0 2.060505 7.508364 8.471423 10 7 0 -0.517333 9.401905 15.385944 11 6 0 4.551030 6.321912 1.164630 12 6 0 5.469511 7.922565 2.151311 13 6 0 4.957400 7.164386 4.517678 14 6 0 3.556730 6.923846 5.050526 15 6 0 2.444194 8.031705 4.946864 16 6 0 1.085417 7.559511 4.605690 17 6 0 0.142478 8.435551 4.209598 18 6 0 0.383037 9.854971 4.363834 19 6 0 1.671995 10.260657 4.334217 20 6 0 2.684650 9.396678 4.460443 21 6 0 3.107255 7.546350 6.302342 22 6 0 2.326227 6.878747 7.363695 23 6 0 1.051653 5.472478 8.871398 24 6 0 1.337720 6.723967 9.342317 25 6 0 0.940414 7.282707 10.649336 26 6 0 0.404723 6.470887 11.657032 27 6 0 0.025945 7.010885 12.875442 28 6 0 0.185280 8.382408 13.105144 29 6 0 0.725942 9.203136 12.109383 30 6 0 1.099122 8.652041 10.893591 31 6 0 -0.203269 8.946347 14.366568 32 1 0 4.181107 5.675202 0.382451 33 1 0 5.988406 8.832243 2.413391 34 1 0 0.853056 6.506295 4.692621 35 1 0 -0.451625 10.488716 4.658372 36 1 0 3.749275 8.320867 6.709080 37 1 0 0.490803 4.681471 9.347150 38 1 0 0.289735 5.404146 11.500309 39 1 0 -0.386578 6.375189 13.650456 40 1 0 0.849954 10.264901 12.289551 41 1 0 1.518273 9.281355 10.117789 42 1 0 5.348584 8.135739 4.806506 43 1 0 5.602519 6.381488 4.924298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213005 0.000000 3 F 5.958369 5.297150 0.000000 4 O 2.854500 4.928347 4.231893 0.000000 5 H 3.745391 5.093330 4.337979 0.977960 0.000000 6 N 7.611829 7.000290 4.039490 4.816007 4.106545 7 N 5.596978 5.982700 4.021120 2.743703 1.926110 8 N 5.649335 6.183114 2.983132 2.948953 2.508864 9 N 2.566267 5.588326 5.295662 4.211116 5.163573 10 N 9.354953 11.598130 12.197882 11.763788 12.728009 11 C 6.849218 6.489579 4.480082 4.013797 3.155280 12 C 6.915849 6.786970 3.016891 4.248670 3.757894 13 C 4.688214 6.141504 2.787933 2.416705 2.489208 14 C 3.360255 4.915383 2.988468 1.375852 1.905801 15 C 3.718563 3.691796 2.418229 2.488990 2.934347 16 C 3.604765 2.338439 3.608222 2.806026 3.149381 17 C 4.707861 1.342792 3.996192 4.132289 4.369045 18 C 5.620847 2.404251 3.561935 5.048827 5.322226 19 C 5.823651 3.587667 2.340769 4.871094 5.121897 20 C 5.120881 4.061213 1.350482 3.804451 4.060442 21 C 2.868653 4.867787 3.241450 2.399623 3.204972 22 C 1.742445 5.007871 4.655965 2.913076 3.869321 23 C 1.714434 5.994455 7.045698 4.523151 5.440979 24 C 2.542733 6.111953 6.619974 4.952346 5.915953 25 C 3.989326 7.100986 7.655706 6.409033 7.374317 26 C 4.705666 8.064362 9.002696 7.374484 8.331316 27 C 6.080911 9.115296 10.036143 8.708929 9.670810 28 C 6.766731 9.315218 9.904774 9.180266 10.145349 29 C 6.299620 8.505800 8.704460 8.434027 9.385371 30 C 4.983011 7.370296 7.497485 7.048896 7.999376 31 C 8.197666 10.560007 11.156636 10.608426 11.573043 32 H 7.361573 6.749486 5.444174 4.592657 3.649551 33 H 7.420147 7.277099 2.763082 4.940182 4.602374 34 H 3.020315 2.591754 4.487404 2.427916 2.779475 35 H 6.252606 2.667391 4.491046 6.024616 6.344353 36 H 3.734314 5.612580 3.021906 3.326653 4.056543 37 H 2.446131 6.592921 8.083344 5.293961 6.157513 38 H 4.432941 8.168776 9.356856 7.229677 8.159551 39 H 6.777874 9.927564 11.056977 9.500631 10.452823 40 H 7.123314 8.913814 8.831040 9.050149 9.980680 41 H 4.919713 6.874277 6.560284 6.602126 7.520918 42 H 5.273523 6.506832 2.257980 3.352410 3.524458 43 H 4.701560 6.969020 3.831064 2.598245 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179796 6.620279 6.150421 0.000000 10 N 15.675323 14.237291 13.681886 7.618487 0.000000 11 C 1.354849 1.321006 2.090621 7.810225 15.408454 12 C 1.322811 2.200085 1.340435 7.192823 14.600900 13 C 3.609779 2.432694 1.452947 4.913494 12.373294 14 C 4.480032 2.870673 2.438153 3.779271 11.382427 15 C 4.920202 3.733250 3.284902 3.583799 10.937206 16 C 5.540573 4.214327 4.201175 3.987143 11.053376 17 C 6.129933 5.168296 5.137726 4.764626 11.237433 18 C 6.401263 5.841133 5.510292 5.019238 11.068100 19 C 5.660049 5.353009 4.748558 4.984228 11.299171 20 C 4.759439 4.262467 3.534938 4.476969 11.385047 21 C 5.776296 4.330830 3.759662 2.408743 9.954524 22 C 7.082728 5.393560 5.046728 1.301571 8.877423 23 C 9.192681 7.256214 7.183628 2.307075 7.767975 24 C 9.298502 7.566927 7.257402 1.377009 6.865712 25 C 10.624844 8.980255 8.586806 2.459437 5.389943 26 C 11.804063 10.040028 9.744990 3.737122 4.831754 27 C 13.037233 11.342105 10.982277 4.876710 3.509238 28 C 13.209747 11.690743 11.193873 5.074622 2.595205 29 C 12.175857 10.803562 10.209428 4.229428 3.510142 30 C 10.849857 9.430160 8.869360 2.845901 4.832852 31 C 14.567794 13.096789 12.564538 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560894 16.157613 33 H 2.150605 3.228112 2.128866 7.340355 14.523646 34 H 5.852004 4.199219 4.459639 4.091629 11.162871 35 H 7.436362 6.922579 6.593561 5.452766 10.782685 36 H 6.025195 4.877261 4.034289 2.572539 9.729366 37 H 10.053638 8.034612 8.076672 3.349953 7.730839 38 H 11.848691 9.954044 9.787931 4.091150 5.633081 39 H 13.947640 12.179432 11.880918 5.839066 3.491422 40 H 12.490687 11.277764 10.588475 4.862307 3.493120 41 H 10.072688 8.805404 8.150371 2.479523 5.649042 42 H 3.933690 3.307773 2.068832 4.963534 12.162921 43 H 4.155323 2.793137 2.085136 5.137879 12.490858 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056001 3.614086 1.517783 0.000000 15 C 4.654831 4.120628 2.693074 1.573478 0.000000 16 C 5.038156 5.037466 3.893086 2.590238 1.478392 17 C 5.759742 5.733846 4.989414 3.827470 2.450419 18 C 6.331634 5.873813 5.309210 4.374399 2.812933 19 C 5.817976 4.965168 4.518234 3.898671 2.437182 20 C 4.878519 3.906476 3.186189 2.687679 1.468869 21 C 5.475383 4.790913 2.598838 1.468531 1.585099 22 C 6.609707 6.175657 3.886448 2.620482 2.680354 23 C 8.506553 8.407138 6.088702 4.793844 4.887819 24 C 8.795543 8.379672 6.047578 4.835642 4.717464 25 C 10.194083 9.650833 7.331262 6.190360 5.944790 26 C 11.282932 10.868219 8.495775 7.333911 7.184841 27 C 12.573551 12.061118 9.705412 8.585064 8.351787 28 C 12.879491 12.170498 9.899560 8.852737 8.472497 29 C 11.946563 11.104257 8.927246 7.939521 7.458305 30 C 10.582904 9.801016 7.599454 6.570229 6.128425 31 C 14.275230 13.507075 11.260929 10.247768 9.827332 32 H 1.080222 3.136796 4.463228 4.872359 5.422531 33 H 3.150749 1.079561 2.876238 4.063190 4.429536 34 H 5.114267 5.456715 4.160449 2.759040 2.218837 35 H 7.388846 6.923175 6.350474 5.378568 3.808662 36 H 5.948073 4.887854 2.756675 2.177050 2.211844 37 H 9.280632 9.331256 7.031299 5.734905 5.865349 38 H 11.217272 10.980723 8.581531 7.387993 7.381964 39 H 13.426789 12.996865 10.610776 9.476788 9.301066 40 H 12.369681 11.384672 9.321283 8.419784 7.838610 41 H 9.905301 8.995742 6.904375 5.948976 5.399761 42 H 4.146002 2.666483 1.086265 2.176918 2.909639 43 H 3.904393 3.175227 1.092908 2.120221 3.563529 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447899 0.000000 19 C 2.777402 2.384526 1.351618 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639438 3.736330 4.063115 3.647047 2.644788 22 C 3.099942 4.140136 4.651135 4.587273 3.859704 23 C 4.749012 5.598105 6.322296 6.625518 6.125566 24 C 4.816371 5.541023 5.958179 6.140113 5.726282 25 C 6.051719 6.590597 6.814304 7.020265 6.768577 26 C 7.167278 7.706682 8.040101 8.342179 8.096247 27 C 8.355374 8.782944 8.981303 9.285635 9.141823 28 C 8.586509 8.895808 8.866682 9.092156 9.055742 29 C 7.690003 7.958406 7.780488 7.903580 7.898119 30 C 6.382124 6.755575 6.678139 6.777994 6.667367 31 C 9.942775 10.175682 10.061016 10.290388 10.328320 32 H 5.565039 6.211047 6.909936 6.552748 5.720034 33 H 5.519540 6.128508 6.022489 4.935722 3.927317 34 H 1.082042 2.111933 3.397448 3.859321 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326852 36 H 3.478513 4.389710 4.380092 3.703762 2.710566 37 H 5.578363 6.372511 7.184021 7.592893 7.136249 38 H 7.267358 7.897188 8.411172 8.766368 8.440121 39 H 9.239978 9.677541 9.946986 10.301791 10.149788 40 H 8.149620 8.314607 7.950034 7.997693 8.087945 41 H 5.790971 6.124943 5.892859 5.867910 5.777483 42 H 4.306617 5.248783 5.273364 4.272662 2.967536 43 H 4.679044 5.877246 6.294616 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093686 4.721363 3.029042 2.508473 1.400524 27 C 7.279206 5.973952 4.410345 3.779689 2.421918 28 C 7.450842 6.309428 5.209885 4.270528 2.794739 29 C 6.491327 5.521345 4.950601 3.765263 2.421938 30 C 5.131737 4.136487 3.768440 2.486132 1.399973 31 C 8.829004 7.727454 6.621140 5.705850 4.230074 32 H 6.300751 7.323037 9.049685 9.458539 10.885545 33 H 5.007843 6.460125 8.795761 8.607191 9.783357 34 H 2.958772 3.073043 4.309338 4.679953 6.007737 35 H 4.901611 5.297840 6.721018 6.270123 6.935987 36 H 1.085128 2.129154 4.479520 3.911474 4.949049 37 H 4.931958 3.482944 1.080086 2.211126 2.943512 38 H 6.288587 4.840798 2.737948 2.738088 2.162529 39 H 8.220297 6.865584 5.071764 4.653484 3.404588 40 H 6.952165 6.157067 5.889972 4.632744 3.404698 41 H 4.482493 3.743040 4.034695 2.678468 2.147337 42 H 2.758343 4.153779 6.486903 6.217211 7.368737 43 H 3.079326 4.114853 6.092313 6.150178 7.437975 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453979 1.435336 2.454437 3.720808 32 H 11.916810 13.233452 13.607444 12.724206 11.350959 33 H 11.054340 12.178785 12.173423 11.038268 9.790372 34 H 6.978917 8.239981 8.645015 7.892875 6.566339 35 H 8.115265 8.935526 8.728697 7.652252 6.682526 36 H 6.252254 7.321424 7.322259 6.251577 4.964184 37 H 2.923178 4.253364 5.283256 5.303836 4.304295 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610644 9.731572 9.776908 8.708626 7.441579 43 H 8.506161 9.732163 10.013810 9.130616 7.814631 31 32 33 34 35 31 C 0.000000 32 H 15.015948 0.000000 33 H 13.462107 4.166288 0.000000 34 H 10.032694 5.508557 6.080851 0.000000 35 H 9.833090 7.931937 7.018394 4.190829 0.000000 36 H 8.640078 6.871118 4.871156 3.968233 5.152915 37 H 6.623101 9.745341 9.773923 5.012570 7.523092 38 H 4.583196 11.782318 11.260497 6.919298 8.556552 39 H 2.675308 14.049687 13.151015 9.044153 9.888525 40 H 2.676166 13.188667 11.224738 8.475876 7.744617 41 H 4.596527 10.717828 8.918607 6.129920 5.928192 42 H 11.084897 5.195143 2.573226 4.783078 6.261060 43 H 11.377264 4.811198 3.529839 4.756748 7.320704 36 37 38 39 40 36 H 0.000000 37 H 5.551780 0.000000 38 H 6.590262 2.280083 0.000000 39 H 8.311056 4.707114 2.454273 0.000000 40 H 6.582323 6.321503 4.956177 4.302434 0.000000 41 H 4.185595 4.775825 4.295744 4.955199 2.475997 42 H 2.492358 7.493160 8.823862 10.686771 8.987044 43 H 3.221979 6.970030 8.510275 10.583721 9.587216 41 42 43 41 H 0.000000 42 H 6.647815 0.000000 43 H 7.215445 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252932 0.0642911 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3142050484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2800740768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000019 -0.000022 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2849 1465. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1952 1829. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001650 -0.000000384 0.000000135 2 9 -0.000000156 -0.000002490 -0.000000183 3 9 -0.000001240 0.000001191 -0.000000106 4 8 0.000001606 0.000000814 0.000000091 5 1 0.000001755 0.000000627 0.000000179 6 7 0.000000410 0.000001991 0.000000253 7 7 0.000001396 0.000001219 0.000000061 8 7 0.000000609 0.000001976 0.000000205 9 7 -0.000000056 -0.000000018 -0.000000163 10 7 -0.000001712 -0.000001487 -0.000000132 11 6 0.000001085 0.000001340 0.000000260 12 6 0.000000030 0.000002176 0.000000064 13 6 0.000000345 0.000001987 0.000000178 14 6 0.000000121 0.000000412 0.000000112 15 6 -0.000000114 0.000000365 0.000000064 16 6 0.000000077 -0.000000858 -0.000000053 17 6 -0.000000397 -0.000001741 -0.000000176 18 6 -0.000001369 -0.000001233 -0.000000134 19 6 -0.000001991 -0.000000539 -0.000000175 20 6 -0.000001359 0.000000153 -0.000000045 21 6 0.000000449 0.000000726 0.000000003 22 6 0.000000326 0.000000237 0.000000096 23 6 0.000001525 -0.000000733 -0.000000018 24 6 0.000000446 -0.000000455 0.000000018 25 6 0.000000022 -0.000000680 -0.000000033 26 6 0.000000544 -0.000001021 -0.000000032 27 6 0.000000149 -0.000001013 0.000000014 28 6 -0.000000877 -0.000001112 -0.000000079 29 6 -0.000001515 -0.000000847 -0.000000008 30 6 -0.000000971 -0.000000574 -0.000000061 31 6 -0.000001320 -0.000001453 -0.000000503 32 1 0.000001740 0.000001105 0.000000193 33 1 -0.000000685 0.000002533 0.000000160 34 1 0.000000907 -0.000001049 -0.000000028 35 1 -0.000001957 -0.000002026 -0.000000269 36 1 -0.000000483 0.000001074 0.000000111 37 1 0.000001958 -0.000001091 0.000000088 38 1 0.000001368 -0.000001144 0.000000022 39 1 0.000000571 -0.000001499 -0.000000080 40 1 -0.000002210 -0.000000708 -0.000000219 41 1 -0.000001390 -0.000000295 -0.000000160 42 1 -0.000000296 0.000002177 0.000000121 43 1 0.000001010 0.000002347 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002533 RMS 0.000001009 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 0.000000059 Search for a local minimum. Step number 173 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 1.68D-11 DEPred=-2.41D-11 R=-6.99D-01 Trust test=-6.99D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.89411113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78909 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86591 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79410 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 -0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 0.00000 0.00000 0.00000 0.00000 1.87610 A20 1.90611 0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A26 2.02658 -0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07603 0.00000 0.00000 -0.00000 -0.00000 2.07602 A30 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09353 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 -0.00000 -0.00000 2.08256 A33 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A34 2.10833 0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 -0.00000 0.00000 -0.00000 -0.00000 2.07570 A36 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03796 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 -0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 -0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 -0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 -0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 -0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 -0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 0.00000 0.00000 -0.00000 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1.21645 D23 2.27306 -0.00000 0.00000 -0.00002 -0.00002 2.27304 D24 0.12057 -0.00000 0.00000 -0.00002 -0.00002 0.12055 D25 -1.95256 0.00000 0.00000 -0.00002 -0.00002 -1.95258 D26 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D27 -3.13095 0.00000 0.00000 0.00001 0.00001 -3.13094 D28 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D29 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D30 1.17441 -0.00000 0.00000 -0.00001 -0.00001 1.17441 D31 -1.31615 -0.00000 0.00000 -0.00001 -0.00001 -1.31616 D32 -2.62172 0.00000 0.00000 -0.00001 -0.00001 -2.62172 D33 -2.99868 -0.00000 0.00000 -0.00001 -0.00001 -2.99869 D34 0.79395 -0.00000 0.00000 -0.00001 -0.00001 0.79394 D35 -0.51162 0.00000 0.00000 -0.00001 -0.00001 -0.51163 D36 -0.90096 -0.00000 0.00000 -0.00001 -0.00001 -0.90097 D37 2.89167 -0.00000 0.00000 -0.00001 -0.00001 2.89166 D38 1.58609 0.00000 0.00000 -0.00001 -0.00001 1.58609 D39 -0.03362 0.00000 0.00000 0.00001 0.00001 -0.03362 D40 -2.58405 0.00000 0.00000 0.00000 0.00000 -2.58405 D41 2.44631 0.00000 0.00000 0.00001 0.00001 2.44632 D42 -0.10412 0.00000 0.00000 0.00001 0.00001 -0.10411 D43 0.07995 -0.00000 0.00000 -0.00001 -0.00001 0.07995 D44 2.67475 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 -0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88747 -0.00000 0.00000 -0.00001 -0.00001 -2.88747 D48 0.27081 -0.00000 0.00000 -0.00001 -0.00001 0.27081 D49 -0.26607 -0.00000 0.00000 -0.00000 -0.00000 -0.26608 D50 2.89221 -0.00000 0.00000 -0.00000 -0.00000 2.89221 D51 2.29321 -0.00000 0.00000 -0.00000 -0.00000 2.29320 D52 -0.83170 -0.00000 0.00000 -0.00000 -0.00000 -0.83170 D53 0.04286 0.00000 0.00000 0.00001 0.00001 0.04287 D54 3.07868 0.00000 0.00000 0.00000 0.00000 3.07868 D55 -2.52966 0.00000 0.00000 0.00000 0.00000 -2.52965 D56 0.50616 0.00000 0.00000 0.00000 0.00000 0.50617 D57 1.20080 0.00000 0.00000 0.00001 0.00001 1.20081 D58 -2.04657 0.00000 0.00000 0.00001 0.00001 -2.04656 D59 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0.00000 0.00003 0.00003 1.27094 D78 -1.88708 0.00000 0.00000 0.00003 0.00003 -1.88706 D79 -2.67959 0.00000 0.00000 0.00003 0.00003 -2.67955 D80 0.44561 0.00000 0.00000 0.00003 0.00003 0.44564 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95351 0.00000 0.00000 0.00004 0.00004 -2.95348 D86 0.18848 0.00000 0.00000 0.00004 0.00004 0.18852 D87 0.19841 0.00000 0.00000 0.00004 0.00004 0.19845 D88 -2.94277 0.00000 0.00000 0.00004 0.00004 -2.94274 D89 -3.13236 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02158 -0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12042 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.269374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708053 5.250762 7.303187 2 9 0 -1.091589 8.017449 3.885130 3 9 0 3.926320 9.708388 4.030397 4 8 0 3.114439 5.636642 4.849342 5 1 0 3.289059 5.419101 3.912011 6 7 0 5.231352 7.470083 0.931304 7 7 0 4.367663 6.040617 2.442239 8 7 0 4.965570 7.083326 3.067004 9 7 0 2.060507 7.508359 8.471417 10 7 0 -0.517372 9.401915 15.385919 11 6 0 4.551024 6.321896 1.164618 12 6 0 5.469493 7.922557 2.151297 13 6 0 4.957401 7.164368 4.517665 14 6 0 3.556730 6.923837 5.050519 15 6 0 2.444207 8.031711 4.946875 16 6 0 1.085421 7.559535 4.605712 17 6 0 0.142486 8.435589 4.209641 18 6 0 0.383063 9.855005 4.363890 19 6 0 1.672024 10.260676 4.334259 20 6 0 2.684672 9.396685 4.460462 21 6 0 3.107274 7.546337 6.302343 22 6 0 2.326240 6.878737 7.363695 23 6 0 1.051675 5.472465 8.871403 24 6 0 1.337726 6.723960 9.342313 25 6 0 0.940409 7.282705 10.649327 26 6 0 0.404766 6.470877 11.657043 27 6 0 0.025979 7.010879 12.875448 28 6 0 0.185256 8.382413 13.105125 29 6 0 0.725870 9.203149 12.109345 30 6 0 1.099060 8.652050 10.893558 31 6 0 -0.203302 8.946355 14.366545 32 1 0 4.181105 5.675183 0.382440 33 1 0 5.988380 8.832239 2.413376 34 1 0 0.853050 6.506320 4.692635 35 1 0 -0.451588 10.488756 4.658446 36 1 0 3.749307 8.320841 6.709084 37 1 0 0.490829 4.681457 9.347158 38 1 0 0.289827 5.404128 11.500339 39 1 0 -0.386505 6.375177 13.650479 40 1 0 0.849837 10.264922 12.289494 41 1 0 1.518175 9.281368 10.117741 42 1 0 5.348592 8.135717 4.806495 43 1 0 5.602515 6.381464 4.924281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213028 0.000000 3 F 5.958380 5.297149 0.000000 4 O 2.854501 4.928348 4.231895 0.000000 5 H 3.745397 5.093350 4.337983 0.977960 0.000000 6 N 7.611827 7.000306 4.039492 4.816000 4.106536 7 N 5.596982 5.982744 4.021140 2.743704 1.926109 8 N 5.649332 6.183130 2.983139 2.948951 2.508858 9 N 2.566267 5.588283 5.295662 4.211119 5.163576 10 N 9.354952 11.598043 12.197876 11.763790 12.728012 11 C 6.849222 6.489620 4.480098 4.013794 3.155275 12 C 6.915844 6.786972 3.016885 4.248663 3.757885 13 C 4.688206 6.141508 2.787937 2.416706 2.489204 14 C 3.360254 4.915383 2.988472 1.375851 1.905801 15 C 3.718576 3.691797 2.418230 2.488991 2.934357 16 C 3.604785 2.338439 3.608221 2.806027 3.149397 17 C 4.707882 1.342792 3.996191 4.132291 4.369063 18 C 5.620865 2.404251 3.561935 5.048828 5.322242 19 C 5.823665 3.587666 2.340769 4.871095 5.121909 20 C 5.120894 4.061212 1.350483 3.804452 4.060451 21 C 2.868653 4.867783 3.241456 2.399624 3.204975 22 C 1.742446 5.007857 4.655970 2.913078 3.869325 23 C 1.714434 5.994450 7.045705 4.523154 5.440984 24 C 2.542733 6.111917 6.619976 4.952349 5.915957 25 C 3.989325 7.100931 7.655706 6.409036 7.374320 26 C 4.705666 8.064340 9.002696 7.374487 8.331320 27 C 6.080911 9.115260 10.036142 8.708931 9.670815 28 C 6.766730 9.315140 9.904770 9.180268 10.145352 29 C 6.299619 8.505689 8.704455 8.434030 9.385374 30 C 4.983010 7.370191 7.497481 7.048899 7.999378 31 C 8.197665 10.559923 11.156632 10.608428 11.573046 32 H 7.361581 6.749545 5.444194 4.592655 3.649548 33 H 7.420137 7.277081 2.763057 4.940174 4.602364 34 H 3.020338 2.591755 4.487403 2.427916 2.779489 35 H 6.252623 2.667392 4.491046 6.024616 6.344369 36 H 3.734309 5.612578 3.021917 3.326653 4.056543 37 H 2.446132 6.592923 8.083352 5.293964 6.157519 38 H 4.432941 8.168792 9.356856 7.229678 8.159555 39 H 6.777875 9.927549 11.056976 9.500634 10.452828 40 H 7.123313 8.913675 8.831034 9.050152 9.980682 41 H 4.919711 6.874139 6.560279 6.602129 7.520919 42 H 5.273515 6.506830 2.257981 3.352410 3.524455 43 H 4.701544 6.969025 3.831068 2.598249 2.702390 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179794 6.620288 6.150425 0.000000 10 N 15.675321 14.237300 13.681892 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408457 12 C 1.322811 2.200085 1.340435 7.192820 14.600899 13 C 3.609778 2.432694 1.452947 4.913499 12.373305 14 C 4.480030 2.870681 2.438154 3.779272 11.382428 15 C 4.920205 3.733274 3.284908 3.583785 10.937186 16 C 5.540579 4.214361 4.201185 3.987115 11.053333 17 C 6.129947 5.168338 5.137740 4.764587 11.237365 18 C 6.401282 5.841176 5.510308 5.019197 11.068025 19 C 5.660064 5.353046 4.748572 4.984200 11.299120 20 C 4.759446 4.262496 3.534948 4.476954 11.385022 21 C 5.776295 4.330840 3.759663 2.408743 9.954525 22 C 7.082727 5.393568 5.046729 1.301571 8.877422 23 C 9.192679 7.256219 7.183627 2.307075 7.767973 24 C 9.298500 7.566934 7.257404 1.377009 6.865712 25 C 10.624842 8.980264 8.586809 2.459437 5.389942 26 C 11.804059 10.040034 9.744988 3.737119 4.831753 27 C 13.037230 11.342111 10.982276 4.876708 3.509237 28 C 13.209745 11.690752 11.193879 5.074622 2.595205 29 C 12.175857 10.803573 10.209439 4.229431 3.510141 30 C 10.849856 9.430171 8.869371 2.845905 4.832852 31 C 14.567792 13.096797 12.564544 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157617 33 H 2.150605 3.228113 2.128866 7.340348 14.523643 34 H 5.852006 4.199245 4.459645 4.091604 11.162833 35 H 7.436382 6.922622 6.593576 5.452718 10.782589 36 H 6.025196 4.877269 4.034289 2.572545 9.729374 37 H 10.053636 8.034617 8.076672 3.349953 7.730836 38 H 11.848685 9.954046 9.787922 4.091145 5.633081 39 H 13.947636 12.179437 11.880914 5.839062 3.491421 40 H 12.490688 11.277778 10.588491 4.862311 3.493120 41 H 10.072689 8.805417 8.150388 2.479530 5.649042 42 H 3.933690 3.307774 2.068832 4.963541 12.162935 43 H 4.155324 2.793129 2.085135 5.137887 12.490876 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056005 3.614082 1.517783 0.000000 15 C 4.654848 4.120622 2.693073 1.573478 0.000000 16 C 5.038182 5.037462 3.893088 2.590238 1.478392 17 C 5.759780 5.733846 4.989417 3.827471 2.450419 18 C 6.331674 5.873814 5.309213 4.374399 2.812933 19 C 5.818011 4.965168 4.518236 3.898671 2.437181 20 C 4.878543 3.906472 3.186190 2.687681 1.468869 21 C 5.475390 4.790909 2.598835 1.468530 1.585099 22 C 6.609712 6.175653 3.886448 2.620482 2.680351 23 C 8.506557 8.407133 6.088699 4.793844 4.887822 24 C 8.795547 8.379669 6.047581 4.835642 4.717456 25 C 10.194086 9.650830 7.331268 6.190362 5.944777 26 C 11.282935 10.868212 8.495771 7.333908 7.184836 27 C 12.573555 12.061112 9.705411 8.585063 8.351778 28 C 12.879495 12.170497 9.899569 8.852738 8.472479 29 C 11.946567 11.104260 8.927266 7.939525 7.458279 30 C 10.582908 9.801019 7.599473 6.570233 6.128399 31 C 14.275233 13.507074 11.260940 10.247769 9.827312 32 H 1.080222 3.136797 4.463228 4.872365 5.422556 33 H 3.150749 1.079561 2.876238 4.063181 4.429518 34 H 5.114286 5.456709 4.160449 2.759037 2.218837 35 H 7.388889 6.923177 6.350475 5.378567 3.808660 36 H 5.948079 4.887852 2.756671 2.177050 2.211845 37 H 9.280635 9.331251 7.031295 5.734905 5.865354 38 H 11.217274 10.980711 8.581516 7.387987 7.381967 39 H 13.426792 12.996857 10.610770 9.476785 9.301062 40 H 12.369685 11.384680 9.321310 8.419791 7.838577 41 H 9.905305 8.995749 6.904405 5.948983 5.399725 42 H 4.146002 2.666483 1.086265 2.176918 2.909635 43 H 3.904389 3.175233 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440045 2.729346 2.348784 1.337110 0.000000 21 C 2.639435 3.736327 4.063111 3.647045 2.644789 22 C 3.099933 4.140124 4.651122 4.587265 3.859702 23 C 4.749012 5.598102 6.322292 6.625517 6.125568 24 C 4.816351 5.540992 5.958148 6.140092 5.726273 25 C 6.051689 6.590552 6.814256 7.020232 6.768561 26 C 7.167268 7.706664 8.040079 8.342163 8.096240 27 C 8.355356 8.782915 8.981269 9.285611 9.141812 28 C 8.586469 8.895746 8.866614 9.092110 9.055719 29 C 7.689945 7.958317 7.780392 7.903514 7.898087 30 C 6.382067 6.755489 6.678047 6.777932 6.667336 31 C 9.942733 10.175616 10.060943 10.290338 10.328295 32 H 5.565076 6.211100 6.909992 6.552794 5.720066 33 H 5.519522 6.128490 6.022469 4.935702 3.927295 34 H 1.082042 2.111934 3.397448 3.859319 3.429716 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389708 4.380090 3.703762 2.710570 37 H 5.578368 6.372514 7.184022 7.592897 7.136255 38 H 7.267368 7.897199 8.411177 8.766370 8.440123 39 H 9.239972 9.677528 9.946968 10.301777 10.149781 40 H 8.149547 8.314495 7.949912 7.997611 8.087904 41 H 5.790893 6.124827 5.892736 5.867826 5.777441 42 H 4.306615 5.248781 5.273361 4.272658 2.967533 43 H 4.679046 5.877249 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864265 3.588746 2.539757 1.475920 0.000000 26 C 6.093683 4.721361 3.029044 2.508473 1.400524 27 C 7.279203 5.973951 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794738 29 C 6.491331 5.521347 4.950598 3.765263 2.421938 30 C 5.131742 4.136489 3.768437 2.486132 1.399974 31 C 8.829004 7.727454 6.621138 5.705849 4.230073 32 H 6.300761 7.323045 9.049692 9.458545 10.885551 33 H 5.007832 6.460116 8.795752 8.607183 9.783351 34 H 2.958770 3.073035 4.309339 4.679934 6.007710 35 H 4.901605 5.297824 6.721011 6.270084 6.935926 36 H 1.085128 2.129155 4.479519 3.911477 4.949055 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288579 4.840793 2.737953 2.738087 2.162528 39 H 8.220292 6.865581 5.071767 4.653484 3.404588 40 H 6.952172 6.157070 5.889969 4.632744 3.404698 41 H 4.482502 3.743044 4.034691 2.678467 2.147337 42 H 2.758340 4.153780 6.486902 6.217215 7.368745 43 H 3.079320 4.114851 6.092306 6.150182 7.437985 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916818 13.233458 13.607448 12.724209 11.350962 33 H 11.054327 12.178774 12.173418 11.038270 9.790373 34 H 6.978910 8.239967 8.644980 7.892823 6.566287 35 H 8.115235 8.935481 8.728611 7.652130 6.682411 36 H 6.252249 7.321422 7.322267 6.251596 4.964204 37 H 2.923183 4.253366 5.283254 5.303830 4.304289 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610640 9.731571 9.776920 8.708650 7.441603 43 H 8.506155 9.732162 10.013826 9.130647 7.814661 31 32 33 34 35 31 C 0.000000 32 H 15.015952 0.000000 33 H 13.462102 4.166288 0.000000 34 H 10.032656 5.508586 6.080834 0.000000 35 H 9.832998 7.931996 7.018375 4.190829 0.000000 36 H 8.640086 6.871127 4.871148 3.968231 5.152911 37 H 6.623097 9.745348 9.773914 5.012576 7.523091 38 H 4.583196 11.782326 11.260477 6.919312 8.556556 39 H 2.675308 14.049695 13.151000 9.044151 9.888499 40 H 2.676166 13.188669 11.224745 8.475810 7.744462 41 H 4.596527 10.717829 8.918614 6.129850 5.928039 42 H 11.084910 5.195144 2.573225 4.783074 6.261055 43 H 11.377281 4.811192 3.529849 4.756750 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590246 2.280097 0.000000 39 H 8.311047 4.707119 2.454274 0.000000 40 H 6.582351 6.321496 4.956177 4.302434 0.000000 41 H 4.185630 4.775817 4.295743 4.955198 2.475998 42 H 2.492355 7.493157 8.823845 10.686763 8.987079 43 H 3.221969 6.970022 8.510251 10.583710 9.587260 41 42 43 41 H 0.000000 42 H 6.647853 0.000000 43 H 7.215490 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252936 0.0642913 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3144112609 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2802802840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000026 0.000024 -0.000015 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2156 377. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3222 3042. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001656 -0.000000297 0.000000063 2 9 -0.000000153 -0.000002504 -0.000000184 3 9 -0.000001429 0.000001090 -0.000000015 4 8 0.000001501 0.000000590 0.000000116 5 1 0.000001728 0.000000638 0.000000194 6 7 0.000000420 0.000001875 0.000000045 7 7 0.000001360 0.000001466 0.000000249 8 7 0.000000481 0.000001804 0.000000215 9 7 -0.000000031 0.000000033 0.000000065 10 7 -0.000001748 -0.000001498 -0.000000229 11 6 0.000001236 0.000001445 0.000000174 12 6 -0.000000028 0.000002049 0.000000221 13 6 0.000000436 0.000001924 0.000000148 14 6 0.000000574 0.000000847 0.000000050 15 6 -0.000000061 0.000000151 0.000000009 16 6 0.000000118 -0.000000916 -0.000000032 17 6 -0.000000562 -0.000001535 -0.000000124 18 6 -0.000001528 -0.000001421 -0.000000287 19 6 -0.000001734 -0.000000556 -0.000000127 20 6 -0.000001137 0.000000367 -0.000000076 21 6 -0.000000042 0.000000630 0.000000025 22 6 0.000000545 0.000000089 0.000000079 23 6 0.000001458 -0.000000653 0.000000071 24 6 0.000000487 -0.000000523 -0.000000003 25 6 0.000000059 -0.000000672 -0.000000069 26 6 0.000000601 -0.000001027 -0.000000037 27 6 0.000000124 -0.000001192 -0.000000080 28 6 -0.000000905 -0.000001095 -0.000000107 29 6 -0.000001430 -0.000000813 -0.000000105 30 6 -0.000000979 -0.000000603 -0.000000143 31 6 -0.000001316 -0.000001351 -0.000000199 32 1 0.000001680 0.000001142 0.000000176 33 1 -0.000000684 0.000002548 0.000000119 34 1 0.000000876 -0.000001099 -0.000000006 35 1 -0.000001977 -0.000001996 -0.000000253 36 1 -0.000000510 0.000001156 0.000000049 37 1 0.000001961 -0.000001078 0.000000043 38 1 0.000001311 -0.000001130 -0.000000007 39 1 0.000000515 -0.000001500 -0.000000079 40 1 -0.000002185 -0.000000675 -0.000000201 41 1 -0.000001366 -0.000000304 -0.000000122 42 1 -0.000000295 0.000002222 0.000000137 43 1 0.000000972 0.000002371 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002548 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000027 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= -2.00D-11 DEPred=-2.27D-11 R= 8.82D-01 Trust test= 8.82D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.25870802D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 -0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 0.00000 0.00000 -0.00000 -0.00000 2.27741 A8 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87610 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 -0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 -0.00000 0.00000 0.00000 0.00000 2.02658 A27 2.16561 0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 -0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09353 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 0.00000 0.00000 -0.00000 -0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 -0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A41 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 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2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 -0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00000 0.00000 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12272 -0.00000 0.00000 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0.00000 0.00000 0.00000 2.44632 D42 -0.10411 0.00000 0.00000 -0.00000 -0.00000 -0.10411 D43 0.07995 -0.00000 0.00000 0.00000 0.00000 0.07995 D44 2.67474 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 -0.00000 0.00000 0.00000 0.00000 -2.39599 D46 0.19881 -0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88747 -0.00000 0.00000 -0.00000 -0.00000 -2.88748 D48 0.27081 -0.00000 0.00000 -0.00000 -0.00000 0.27080 D49 -0.26608 0.00000 0.00000 -0.00000 -0.00000 -0.26608 D50 2.89221 0.00000 0.00000 -0.00000 -0.00000 2.89220 D51 2.29320 0.00000 0.00000 -0.00000 -0.00000 2.29320 D52 -0.83170 0.00000 0.00000 -0.00000 -0.00000 -0.83170 D53 0.04287 -0.00000 0.00000 0.00001 0.00001 0.04287 D54 3.07868 -0.00000 0.00000 0.00000 0.00000 3.07869 D55 -2.52965 -0.00000 0.00000 0.00000 0.00000 -2.52965 D56 0.50617 -0.00000 0.00000 0.00000 0.00000 0.50617 D57 1.20081 0.00000 0.00000 0.00001 0.00001 1.20081 D58 -2.04656 0.00000 0.00000 0.00000 0.00000 -2.04656 D59 -0.22920 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.180764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708044 5.250770 7.303183 2 9 0 -1.091594 8.017430 3.885123 3 9 0 3.926307 9.708388 4.030384 4 8 0 3.114445 5.636643 4.849348 5 1 0 3.289065 5.419101 3.912017 6 7 0 5.231364 7.470079 0.931307 7 7 0 4.367664 6.040623 2.442244 8 7 0 4.965573 7.083331 3.067007 9 7 0 2.060508 7.508362 8.471419 10 7 0 -0.517360 9.401910 15.385926 11 6 0 4.551030 6.321896 1.164622 12 6 0 5.469503 7.922557 2.151300 13 6 0 4.957400 7.164378 4.517669 14 6 0 3.556730 6.923842 5.050520 15 6 0 2.444202 8.031709 4.946870 16 6 0 1.085418 7.559527 4.605706 17 6 0 0.142479 8.435576 4.209634 18 6 0 0.383051 9.854994 4.363880 19 6 0 1.672011 10.260669 4.334248 20 6 0 2.684662 9.396683 4.460452 21 6 0 3.107268 7.546343 6.302342 22 6 0 2.326237 6.878742 7.363694 23 6 0 1.051667 5.472470 8.871399 24 6 0 1.337724 6.723963 9.342314 25 6 0 0.940411 7.282706 10.649329 26 6 0 0.404748 6.470881 11.657036 27 6 0 0.025964 7.010881 12.875443 28 6 0 0.185264 8.382411 13.105131 29 6 0 0.725898 9.203143 12.109359 30 6 0 1.099085 8.652047 10.893570 31 6 0 -0.203291 8.946351 14.366552 32 1 0 4.181111 5.675183 0.382445 33 1 0 5.988393 8.832238 2.413378 34 1 0 0.853052 6.506311 4.692631 35 1 0 -0.451603 10.488742 4.658436 36 1 0 3.749296 8.320853 6.709081 37 1 0 0.490820 4.681463 9.347153 38 1 0 0.289789 5.404135 11.500324 39 1 0 -0.386538 6.375182 13.650467 40 1 0 0.849883 10.264913 12.289516 41 1 0 1.518215 9.281363 10.117759 42 1 0 5.348587 8.135730 4.806496 43 1 0 5.602518 6.381478 4.924288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213014 0.000000 3 F 5.958378 5.297148 0.000000 4 O 2.854500 4.928351 4.231894 0.000000 5 H 3.745393 5.093349 4.337980 0.977960 0.000000 6 N 7.611828 7.000316 4.039490 4.816003 4.106540 7 N 5.596979 5.982738 4.021129 2.743703 1.926109 8 N 5.649332 6.183132 2.983135 2.948952 2.508860 9 N 2.566267 5.588292 5.295670 4.211117 5.163575 10 N 9.354952 11.598061 12.197887 11.763789 12.728010 11 C 6.849220 6.489620 4.480089 4.013795 3.155277 12 C 6.915846 6.786983 3.016887 4.248666 3.757888 13 C 4.688209 6.141510 2.787936 2.416706 2.489206 14 C 3.360253 4.915384 2.988471 1.375851 1.905801 15 C 3.718570 3.691797 2.418230 2.488991 2.934354 16 C 3.604775 2.338439 3.608220 2.806028 3.149394 17 C 4.707869 1.342792 3.996190 4.132293 4.369061 18 C 5.620853 2.404252 3.561935 5.048829 5.322240 19 C 5.823656 3.587665 2.340769 4.871094 5.121906 20 C 5.120888 4.061213 1.350482 3.804452 4.060448 21 C 2.868653 4.867782 3.241459 2.399624 3.204975 22 C 1.742446 5.007857 4.655973 2.913077 3.869324 23 C 1.714434 5.994443 7.045707 4.523152 5.440981 24 C 2.542733 6.111921 6.619982 4.952347 5.915954 25 C 3.989325 7.100940 7.655713 6.409034 7.374318 26 C 4.705666 8.064334 9.002703 7.374485 8.331318 27 C 6.080911 9.115259 10.036150 8.708930 9.670812 28 C 6.766730 9.315156 9.904780 9.180267 10.145350 29 C 6.299619 8.505719 8.704466 8.434029 9.385373 30 C 4.983011 7.370220 7.497491 7.048897 7.999377 31 C 8.197665 10.559941 11.156642 10.608427 11.573044 32 H 7.361576 6.749540 5.444183 4.592656 3.649548 33 H 7.420141 7.277098 2.763068 4.940177 4.602368 34 H 3.020327 2.591755 4.487402 2.427918 2.779486 35 H 6.252609 2.667393 4.491046 6.024617 6.344367 36 H 3.734311 5.612577 3.021921 3.326653 4.056543 37 H 2.446132 6.592912 8.083353 5.293962 6.157515 38 H 4.432941 8.168771 9.356862 7.229677 8.159552 39 H 6.777875 9.927539 11.056984 9.500632 10.452825 40 H 7.123313 8.913716 8.831046 9.050150 9.980681 41 H 4.919711 6.874183 6.560290 6.602128 7.520919 42 H 5.273518 6.506831 2.257982 3.352411 3.524456 43 H 4.701549 6.969027 3.831067 2.598249 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179797 6.620285 6.150424 0.000000 10 N 15.675325 14.237297 13.681891 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408457 12 C 1.322811 2.200085 1.340435 7.192824 14.600903 13 C 3.609779 2.432694 1.452947 4.913497 12.373301 14 C 4.480032 2.870678 2.438154 3.779272 11.382428 15 C 4.920208 3.733266 3.284907 3.583790 10.937193 16 C 5.540585 4.214353 4.201185 3.987123 11.053344 17 C 6.129956 5.168331 5.137742 4.764596 11.237380 18 C 6.401291 5.841168 5.510309 5.019205 11.068041 19 C 5.660070 5.353037 4.748571 4.984206 11.299133 20 C 4.759450 4.262487 3.534946 4.476961 11.385032 21 C 5.776298 4.330836 3.759663 2.408743 9.954525 22 C 7.082729 5.393565 5.046729 1.301571 8.877422 23 C 9.192681 7.256216 7.183627 2.307075 7.767973 24 C 9.298503 7.566931 7.257403 1.377009 6.865712 25 C 10.624845 8.980260 8.586808 2.459437 5.389943 26 C 11.804063 10.040031 9.744989 3.737120 4.831753 27 C 13.037233 11.342108 10.982277 4.876709 3.509237 28 C 13.209749 11.690748 11.193877 5.074622 2.595205 29 C 12.175861 10.803569 10.209435 4.229430 3.510141 30 C 10.849860 9.430167 8.869368 2.845903 4.832852 31 C 14.567796 13.096794 12.564542 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560900 16.157617 33 H 2.150605 3.228112 2.128866 7.340354 14.523649 34 H 5.852011 4.199238 4.459645 4.091613 11.162844 35 H 7.436392 6.922615 6.593577 5.452724 10.782605 36 H 6.025199 4.877266 4.034290 2.572543 9.729372 37 H 10.053637 8.034613 8.076671 3.349953 7.730837 38 H 11.848689 9.954044 9.787926 4.091147 5.633081 39 H 13.947639 12.179434 11.880916 5.839064 3.491421 40 H 12.490692 11.277773 10.588486 4.862310 3.493120 41 H 10.072693 8.805412 8.150382 2.479527 5.649042 42 H 3.933690 3.307774 2.068832 4.963539 12.162931 43 H 4.155323 2.793133 2.085135 5.137882 12.490868 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056004 3.614085 1.517783 0.000000 15 C 4.654845 4.120628 2.693073 1.573477 0.000000 16 C 5.038180 5.037470 3.893089 2.590239 1.478392 17 C 5.759779 5.733857 4.989418 3.827471 2.450420 18 C 6.331673 5.873825 5.309213 4.374399 2.812933 19 C 5.818008 4.965177 4.518235 3.898670 2.437181 20 C 4.878539 3.906479 3.186189 2.687680 1.468870 21 C 5.475389 4.790912 2.598835 1.468531 1.585098 22 C 6.609711 6.175656 3.886447 2.620482 2.680352 23 C 8.506555 8.407136 6.088700 4.793844 4.887820 24 C 8.795546 8.379672 6.047579 4.835642 4.717458 25 C 10.194086 9.650833 7.331266 6.190361 5.944781 26 C 11.282934 10.868217 8.495773 7.333909 7.184837 27 C 12.573554 12.061117 9.705412 8.585064 8.351780 28 C 12.879495 12.170500 9.899566 8.852738 8.472486 29 C 11.946568 11.104262 8.927258 7.939524 7.458289 30 C 10.582908 9.801020 7.599465 6.570232 6.128409 31 C 14.275234 13.507078 11.260936 10.247769 9.827319 32 H 1.080222 3.136797 4.463228 4.872363 5.422550 33 H 3.150749 1.079561 2.876238 4.063186 4.429528 34 H 5.114284 5.456715 4.160450 2.759039 2.218837 35 H 7.388889 6.923188 6.350474 5.378566 3.808660 36 H 5.948078 4.887855 2.756672 2.177050 2.211845 37 H 9.280633 9.331253 7.031296 5.734905 5.865351 38 H 11.217273 10.980717 8.581523 7.387990 7.381965 39 H 13.426791 12.996862 10.610773 9.476786 9.301062 40 H 12.369686 11.384680 9.321299 8.419789 7.838590 41 H 9.905306 8.995750 6.904393 5.948980 5.399739 42 H 4.146002 2.666483 1.086265 2.176918 2.909635 43 H 3.904390 3.175229 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736326 4.063109 3.647042 2.644789 22 C 3.099935 4.140124 4.651122 4.587264 3.859704 23 C 4.749008 5.598096 6.322285 6.625512 6.125567 24 C 4.816355 5.540996 5.958151 6.140095 5.726277 25 C 6.051697 6.590560 6.814263 7.020239 6.768568 26 C 7.167267 7.706660 8.040076 8.342163 8.096243 27 C 8.355358 8.782915 8.981269 9.285613 9.141816 28 C 8.586480 8.895759 8.866628 9.092121 9.055728 29 C 7.689963 7.958342 7.780418 7.903534 7.898100 30 C 6.382085 6.755513 6.678071 6.777951 6.667349 31 C 9.942745 10.175630 10.060958 10.290351 10.328305 32 H 5.565070 6.211094 6.909986 6.552787 5.720058 33 H 5.519535 6.128506 6.022487 4.935718 3.927309 34 H 1.082042 2.111934 3.397449 3.859318 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389707 4.380087 3.703759 2.710570 37 H 5.578362 6.372504 7.184013 7.592890 7.136252 38 H 7.267358 7.897183 8.411164 8.766362 8.440122 39 H 9.239968 9.677521 9.946962 10.301775 10.149783 40 H 8.149572 8.314529 7.949948 7.997637 8.087921 41 H 5.790921 6.124864 5.892774 5.867853 5.777458 42 H 4.306615 5.248782 5.273360 4.272657 2.967532 43 H 4.679047 5.877250 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539757 1.475920 0.000000 26 C 6.093684 4.721362 3.029043 2.508473 1.400524 27 C 7.279205 5.973951 4.410345 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794739 29 C 6.491329 5.521346 4.950599 3.765263 2.421938 30 C 5.131740 4.136488 3.768438 2.486132 1.399974 31 C 8.829004 7.727454 6.621139 5.705849 4.230074 32 H 6.300759 7.323043 9.049688 9.458543 10.885549 33 H 5.007839 6.460122 8.795757 8.607189 9.783357 34 H 2.958771 3.073037 4.309336 4.679939 6.007718 35 H 4.901601 5.297822 6.721001 6.270085 6.935933 36 H 1.085128 2.129155 4.479520 3.911476 4.949054 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288582 4.840795 2.737951 2.738088 2.162528 39 H 8.220294 6.865583 5.071766 4.653484 3.404588 40 H 6.952169 6.157069 5.889970 4.632744 3.404698 41 H 4.482499 3.743042 4.034693 2.678468 2.147337 42 H 2.758341 4.153779 6.486903 6.217214 7.368742 43 H 3.079321 4.114850 6.092308 6.150179 7.437979 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916815 13.233456 13.607447 12.724210 11.350963 33 H 11.054335 12.178782 12.173424 11.038273 9.790376 34 H 6.978909 8.239969 8.644990 7.892841 6.566305 35 H 8.115229 8.935480 8.728624 7.652158 6.682438 36 H 6.252252 7.321424 7.322265 6.251589 4.964197 37 H 2.923181 4.253365 5.283255 5.303833 4.304292 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610643 9.731573 9.776917 8.708641 7.441594 43 H 8.506157 9.732162 10.013818 9.130633 7.814647 31 32 33 34 35 31 C 0.000000 32 H 15.015951 0.000000 33 H 13.462108 4.166288 0.000000 34 H 10.032668 5.508580 6.080844 0.000000 35 H 9.833013 7.931992 7.018393 4.190829 0.000000 36 H 8.640084 6.871125 4.871154 3.968232 5.152905 37 H 6.623098 9.745344 9.773919 5.012570 7.523079 38 H 4.583196 11.782322 11.260488 6.919303 8.556537 39 H 2.675308 14.049691 13.151009 9.044147 9.888490 40 H 2.676166 13.188671 11.224747 8.475834 7.744504 41 H 4.596527 10.717831 8.918616 6.129876 5.928082 42 H 11.084906 5.195144 2.573226 4.783075 6.261053 43 H 11.377273 4.811195 3.529844 4.756751 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590253 2.280091 0.000000 39 H 8.311052 4.707117 2.454274 0.000000 40 H 6.582341 6.321499 4.956177 4.302434 0.000000 41 H 4.185617 4.775820 4.295743 4.955198 2.475997 42 H 2.492355 7.493159 8.823853 10.686768 8.987065 43 H 3.221970 6.970024 8.510261 10.583714 9.587240 41 42 43 41 H 0.000000 42 H 6.647838 0.000000 43 H 7.215470 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252935 0.0642912 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3143607649 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2802297932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000011 -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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2634 647. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3233 3107. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001683 -0.000000333 0.000000096 2 9 -0.000000182 -0.000002508 -0.000000179 3 9 -0.000001427 0.000001137 -0.000000001 4 8 0.000001531 0.000000689 0.000000127 5 1 0.000001737 0.000000650 0.000000160 6 7 0.000000364 0.000001907 0.000000237 7 7 0.000001372 0.000001236 0.000000162 8 7 0.000000607 0.000001880 0.000000191 9 7 -0.000000076 -0.000000011 -0.000000093 10 7 -0.000001695 -0.000001542 -0.000000307 11 6 0.000001171 0.000001522 0.000000174 12 6 -0.000000016 0.000002153 0.000000028 13 6 0.000000412 0.000001906 0.000000186 14 6 0.000000429 0.000000698 0.000000117 15 6 -0.000000241 0.000000334 -0.000000067 16 6 0.000000142 -0.000000885 -0.000000053 17 6 -0.000000391 -0.000001615 -0.000000157 18 6 -0.000001496 -0.000001479 -0.000000159 19 6 -0.000001713 -0.000000442 -0.000000159 20 6 -0.000001254 0.000000165 -0.000000090 21 6 0.000000193 0.000000649 0.000000119 22 6 0.000000430 0.000000151 0.000000063 23 6 0.000001499 -0.000000703 0.000000022 24 6 0.000000471 -0.000000433 0.000000049 25 6 0.000000023 -0.000000646 -0.000000037 26 6 0.000000601 -0.000001006 -0.000000066 27 6 0.000000139 -0.000001348 -0.000000083 28 6 -0.000000847 -0.000001202 -0.000000266 29 6 -0.000001412 -0.000000703 -0.000000287 30 6 -0.000000977 -0.000000632 -0.000000125 31 6 -0.000001473 -0.000001184 0.000000146 32 1 0.000001726 0.000001114 0.000000209 33 1 -0.000000688 0.000002541 0.000000143 34 1 0.000000890 -0.000001051 -0.000000012 35 1 -0.000001995 -0.000001976 -0.000000284 36 1 -0.000000510 0.000001103 0.000000057 37 1 0.000001976 -0.000001098 0.000000076 38 1 0.000001399 -0.000001129 0.000000045 39 1 0.000000578 -0.000001504 -0.000000021 40 1 -0.000002250 -0.000000646 -0.000000194 41 1 -0.000001424 -0.000000300 -0.000000128 42 1 -0.000000300 0.000002187 0.000000127 43 1 0.000000990 0.000002356 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002541 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000063 Search for a local minimum. Step number 175 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 1.68D-11 DEPred=-4.18D-12 R=-4.02D+00 Trust test=-4.02D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.02795262D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685456D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00001 0.00001 2.97345 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27741 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 -0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87610 0.00000 0.00000 0.00000 0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11505 A25 2.11126 -0.00000 0.00000 -0.00000 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2.10230 A63 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09669 A68 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 -0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00712 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.13316 -0.00000 0.00000 -0.00001 -0.00001 3.13314 D3 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12272 0.00000 0.00000 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-2.58404 D41 2.44632 -0.00000 0.00000 0.00001 0.00001 2.44632 D42 -0.10411 -0.00000 0.00000 0.00001 0.00001 -0.10411 D43 0.07995 0.00000 0.00000 -0.00001 -0.00001 0.07994 D44 2.67474 0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 0.00000 0.00000 -0.00001 -0.00001 -2.39600 D46 0.19881 0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 0.00001 0.00001 -2.88747 D48 0.27080 -0.00000 0.00000 0.00001 0.00001 0.27081 D49 -0.26608 0.00000 0.00000 0.00001 0.00001 -0.26607 D50 2.89220 0.00000 0.00000 0.00001 0.00001 2.89221 D51 2.29320 -0.00000 0.00000 0.00001 0.00001 2.29321 D52 -0.83170 -0.00000 0.00000 0.00001 0.00001 -0.83169 D53 0.04287 -0.00000 0.00000 -0.00001 -0.00001 0.04286 D54 3.07869 0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52965 0.00000 0.00000 -0.00001 -0.00001 -2.52966 D56 0.50617 0.00000 0.00000 -0.00001 -0.00001 0.50616 D57 1.20081 -0.00000 0.00000 -0.00001 -0.00001 1.20080 D58 -2.04656 0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22920 0.00000 0.00000 -0.00001 -0.00001 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56899 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00001 -0.00001 0.47431 D69 0.48987 0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69896 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00001 0.00001 2.78066 D74 -0.25188 -0.00000 0.00000 0.00000 0.00000 -0.25187 D75 -0.06328 0.00000 0.00000 0.00007 0.00007 -0.06321 D76 3.06192 0.00000 0.00000 0.00006 0.00006 3.06198 D77 1.27092 0.00000 0.00000 0.00007 0.00007 1.27099 D78 -1.88707 0.00000 0.00000 0.00006 0.00006 -1.88701 D79 -2.67957 0.00000 0.00000 0.00006 0.00006 -2.67950 D80 0.44563 0.00000 0.00000 0.00005 0.00005 0.44568 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D83 -3.12179 -0.00000 0.00000 0.00001 0.00001 -3.12179 D84 0.00988 0.00000 0.00000 0.00001 0.00001 0.00988 D85 -2.95349 0.00000 0.00000 0.00007 0.00007 -2.95342 D86 0.18850 0.00000 0.00000 0.00007 0.00007 0.18857 D87 0.19844 0.00000 0.00000 0.00007 0.00007 0.19851 D88 -2.94275 0.00000 0.00000 0.00007 0.00007 -2.94268 D89 -3.13237 -0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02158 0.00000 0.00000 0.00001 0.00001 0.02159 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00001 0.00001 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00001 -0.00001 3.12465 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000428 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-6.483997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708113 5.250733 7.303206 2 9 0 -1.091581 8.017524 3.885209 3 9 0 3.926360 9.708380 4.030417 4 8 0 3.114422 5.636638 4.849325 5 1 0 3.289040 5.419099 3.911992 6 7 0 5.231302 7.470079 0.931280 7 7 0 4.367644 6.040599 2.442218 8 7 0 4.965555 7.083305 3.066981 9 7 0 2.060520 7.508349 8.471414 10 7 0 -0.517459 9.401934 15.385871 11 6 0 4.550983 6.321887 1.164596 12 6 0 5.469461 7.922546 2.151272 13 6 0 4.957405 7.164338 4.517643 14 6 0 3.556737 6.923822 5.050512 15 6 0 2.444233 8.031719 4.946899 16 6 0 1.085433 7.559569 4.605754 17 6 0 0.142506 8.435641 4.209703 18 6 0 0.383110 9.855052 4.363957 19 6 0 1.672078 10.260703 4.334311 20 6 0 2.684712 9.396693 4.460494 21 6 0 3.107310 7.546315 6.302350 22 6 0 2.326272 6.878718 7.363701 23 6 0 1.051721 5.472441 8.871416 24 6 0 1.337747 6.723947 9.342314 25 6 0 0.940408 7.282699 10.649317 26 6 0 0.404831 6.470862 11.657060 27 6 0 0.026022 7.010870 12.875456 28 6 0 0.185209 8.382421 13.105095 29 6 0 0.725759 9.203167 12.109288 30 6 0 1.098972 8.652062 10.893511 31 6 0 -0.203371 8.946370 14.366506 32 1 0 4.181055 5.675178 0.382418 33 1 0 5.988347 8.832229 2.413350 34 1 0 0.853046 6.506357 4.692676 35 1 0 -0.451527 10.488815 4.658528 36 1 0 3.749364 8.320802 6.709092 37 1 0 0.490882 4.681431 9.347176 38 1 0 0.289965 5.404101 11.500385 39 1 0 -0.386410 6.375161 13.650508 40 1 0 0.849656 10.264953 12.289408 41 1 0 1.518037 9.281387 10.117673 42 1 0 5.348614 8.135679 4.806475 43 1 0 5.602513 6.381421 4.924244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213072 0.000000 3 F 5.958388 5.297151 0.000000 4 O 2.854499 4.928346 4.231895 0.000000 5 H 3.745399 5.093365 4.337988 0.977961 0.000000 6 N 7.611821 7.000303 4.039495 4.815991 4.106525 7 N 5.596981 5.982774 4.021160 2.743704 1.926106 8 N 5.649324 6.183135 2.983145 2.948948 2.508851 9 N 2.566268 5.588226 5.295653 4.211121 5.163579 10 N 9.354951 11.597906 12.197859 11.763793 12.728013 11 C 6.849221 6.489641 4.480114 4.013789 3.155268 12 C 6.915833 6.786960 3.016877 4.248655 3.757874 13 C 4.688192 6.141508 2.787937 2.416706 2.489199 14 C 3.360249 4.915382 2.988474 1.375850 1.905802 15 C 3.718594 3.691797 2.418229 2.488994 2.934368 16 C 3.604816 2.338439 3.608223 2.806027 3.149413 17 C 4.707922 1.342792 3.996193 4.132290 4.369077 18 C 5.620905 2.404251 3.561935 5.048828 5.322254 19 C 5.823696 3.587667 2.340769 4.871096 5.121919 20 C 5.120913 4.061213 1.350483 3.804453 4.060459 21 C 2.868652 4.867781 3.241457 2.399625 3.204978 22 C 1.742446 5.007844 4.655969 2.913080 3.869329 23 C 1.714434 5.994451 7.045707 4.523152 5.440985 24 C 2.542733 6.111870 6.619970 4.952349 5.915958 25 C 3.989325 7.100852 7.655695 6.409038 7.374322 26 C 4.705666 8.064308 9.002686 7.374488 8.331323 27 C 6.080911 9.115203 10.036130 8.708933 9.670817 28 C 6.766729 9.315022 9.904754 9.180270 10.145353 29 C 6.299617 8.505524 8.704438 8.434032 9.385373 30 C 4.983008 7.370037 7.497465 7.048901 7.999378 31 C 8.197664 10.559794 11.156615 10.608431 11.573047 32 H 7.361583 6.749579 5.444216 4.592651 3.649543 33 H 7.420122 7.277052 2.763030 4.940164 4.602352 34 H 3.020365 2.591756 4.487405 2.427915 2.779508 35 H 6.252670 2.667391 4.491046 6.024618 6.344382 36 H 3.734301 5.612579 3.021919 3.326654 4.056544 37 H 2.446133 6.592934 8.083356 5.293963 6.157521 38 H 4.432942 8.168816 9.356848 7.229677 8.159558 39 H 6.777876 9.927521 11.056965 9.500635 10.452831 40 H 7.123311 8.913467 8.831014 9.050155 9.980681 41 H 4.919708 6.873941 6.560261 6.602131 7.520917 42 H 5.273502 6.506827 2.257977 3.352410 3.524450 43 H 4.701518 6.969026 3.831067 2.598252 2.702384 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179789 6.620295 6.150430 0.000000 10 N 15.675316 14.237309 13.681906 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408454 12 C 1.322811 2.200085 1.340435 7.192817 14.600904 13 C 3.609778 2.432693 1.452946 4.913510 12.373332 14 C 4.480027 2.870688 2.438155 3.779273 11.382432 15 C 4.920203 3.733296 3.284912 3.583763 10.937150 16 C 5.540578 4.214388 4.201190 3.987071 11.053257 17 C 6.129944 5.168367 5.137745 4.764538 11.237260 18 C 6.401276 5.841202 5.510311 5.019155 11.067923 19 C 5.660060 5.353071 4.748576 4.984171 11.299051 20 C 4.759445 4.262519 3.534952 4.476934 11.384981 21 C 5.776292 4.330847 3.759663 2.408744 9.954528 22 C 7.082722 5.393574 5.046729 1.301570 8.877423 23 C 9.192672 7.256220 7.183623 2.307075 7.767971 24 C 9.298493 7.566939 7.257406 1.377009 6.865711 25 C 10.624836 8.980269 8.586815 2.459437 5.389942 26 C 11.804051 10.040036 9.744986 3.737115 4.831753 27 C 13.037222 11.342114 10.982277 4.876705 3.509237 28 C 13.209739 11.690759 11.193889 5.074623 2.595205 29 C 12.175852 10.803583 10.209457 4.229435 3.510142 30 C 10.849852 9.430180 8.869387 2.845911 4.832852 31 C 14.567787 13.096806 12.564556 6.476513 1.159869 32 H 2.150799 2.100267 3.131316 8.560901 16.157609 33 H 2.150605 3.228113 2.128866 7.340342 14.523649 34 H 5.852008 4.199273 4.459651 4.091557 11.162754 35 H 7.436376 6.922648 6.593580 5.452674 10.782465 36 H 6.025196 4.877275 4.034290 2.572558 9.729395 37 H 10.053629 8.034616 8.076667 3.349953 7.730830 38 H 11.848674 9.954044 9.787910 4.091136 5.633082 39 H 13.947627 12.179438 11.880911 5.839058 3.491420 40 H 12.490685 11.277790 10.588516 4.862318 3.493120 41 H 10.072685 8.805428 8.150411 2.479540 5.649043 42 H 3.933691 3.307775 2.068832 4.963555 12.162970 43 H 4.155327 2.793120 2.085134 5.137907 12.490925 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056007 3.614077 1.517783 0.000000 15 C 4.654862 4.120613 2.693074 1.573480 0.000000 16 C 5.038200 5.037453 3.893088 2.590237 1.478392 17 C 5.759800 5.733833 4.989417 3.827470 2.450419 18 C 6.331692 5.873799 5.309212 4.374400 2.812932 19 C 5.818028 4.965153 4.518236 3.898674 2.437182 20 C 4.878560 3.906461 3.186190 2.687683 1.468869 21 C 5.475393 4.790903 2.598833 1.468530 1.585098 22 C 6.609713 6.175647 3.886449 2.620481 2.680347 23 C 8.506554 8.407125 6.088695 4.793841 4.887824 24 C 8.795545 8.379664 6.047588 4.835642 4.717441 25 C 10.194084 9.650828 7.331282 6.190362 5.944753 26 C 11.282932 10.868204 8.495770 7.333905 7.184824 27 C 12.573552 12.061106 9.705417 8.585061 8.351760 28 C 12.879492 12.170499 9.899592 8.852741 8.472447 29 C 11.946564 11.104268 8.927302 7.939532 7.458234 30 C 10.582905 9.801025 7.599507 6.570240 6.128356 31 C 14.275231 13.507078 11.260965 10.247773 9.827278 32 H 1.080222 3.136797 4.463227 4.872369 5.422575 33 H 3.150749 1.079561 2.876239 4.063172 4.429496 34 H 5.114305 5.456703 4.160449 2.759035 2.218837 35 H 7.388907 6.923161 6.350475 5.378569 3.808661 36 H 5.948083 4.887848 2.756668 2.177050 2.211846 37 H 9.280632 9.331243 7.031290 5.734902 5.865360 38 H 11.217270 10.980694 8.581498 7.387978 7.381967 39 H 13.426790 12.996847 10.610767 9.476781 9.301050 40 H 12.369682 11.384694 9.321359 8.419801 7.838523 41 H 9.905301 8.995762 6.904454 5.948994 5.399668 42 H 4.146003 2.666483 1.086265 2.176918 2.909632 43 H 3.904385 3.175239 1.092908 2.120222 3.563529 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777402 2.384527 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639432 3.736326 4.063114 3.647050 2.644791 22 C 3.099921 4.140114 4.651119 4.587265 3.859701 23 C 4.749011 5.598106 6.322302 6.625527 6.125573 24 C 4.816318 5.540955 5.958119 6.140074 5.726260 25 C 6.051639 6.590489 6.814200 7.020196 6.768537 26 C 7.167245 7.706639 8.040059 8.342150 8.096228 27 C 8.355321 8.782870 8.981230 9.285584 9.141792 28 C 8.586401 8.895654 8.866527 9.092051 9.055683 29 C 7.689850 7.958185 7.780264 7.903428 7.898038 30 C 6.381975 6.755364 6.677927 6.777852 6.667290 31 C 9.942661 10.175515 10.060847 10.290273 10.328257 32 H 5.565103 6.211130 6.910021 6.552821 5.720089 33 H 5.519499 6.128460 6.022434 4.935667 3.927266 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326852 36 H 3.478510 4.389710 4.380096 3.703771 2.710575 37 H 5.578373 6.372526 7.184040 7.592912 7.136263 38 H 7.267375 7.897216 8.411198 8.766382 8.440123 39 H 9.239952 9.677506 9.946951 10.301764 10.149769 40 H 8.149431 8.314329 7.949745 7.997498 8.087843 41 H 5.790773 6.124661 5.892571 5.867714 5.777378 42 H 4.306612 5.248778 5.273357 4.272655 2.967530 43 H 4.679047 5.877250 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423901 0.000000 24 C 3.612343 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539756 1.475920 0.000000 26 C 6.093678 4.721357 3.029047 2.508472 1.400524 27 C 7.279201 5.973948 4.410347 3.779688 2.421918 28 C 7.450845 6.309428 5.209882 4.270527 2.794738 29 C 6.491338 5.521349 4.950594 3.765263 2.421938 30 C 5.131750 4.136492 3.768433 2.486132 1.399973 31 C 8.829007 7.727454 6.621137 5.705849 4.230073 32 H 6.300768 7.323048 9.049691 9.458543 10.885547 33 H 5.007820 6.460106 8.795741 8.607176 9.783347 34 H 2.958762 3.073016 4.309330 4.679895 6.007655 35 H 4.901610 5.297823 6.721026 6.270054 6.935865 36 H 1.085128 2.129157 4.479518 3.911484 4.949067 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288568 4.840785 2.737960 2.738086 2.162528 39 H 8.220287 6.865578 5.071770 4.653483 3.404588 40 H 6.952184 6.157075 5.889964 4.632744 3.404698 41 H 4.482516 3.743050 4.034684 2.678467 2.147336 42 H 2.758339 4.153782 6.486899 6.217224 7.368762 43 H 3.079317 4.114852 6.092300 6.150195 7.438009 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408132 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454437 3.720808 32 H 11.916817 13.233456 13.607441 12.724199 11.350953 33 H 11.054314 12.178765 12.173420 11.038281 9.790382 34 H 6.978882 8.239927 8.644907 7.892726 6.566192 35 H 8.115217 8.935439 8.728507 7.651975 6.682269 36 H 6.252245 7.321424 7.322285 6.251630 4.964239 37 H 2.923188 4.253368 5.283249 5.303821 4.304280 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146872 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610639 9.731579 9.776949 8.708697 7.441647 43 H 8.506157 9.732175 10.013866 9.130708 7.814719 31 32 33 34 35 31 C 0.000000 32 H 15.015944 0.000000 33 H 13.462107 4.166288 0.000000 34 H 10.032580 5.508614 6.080816 0.000000 35 H 9.832882 7.932026 7.018338 4.190829 0.000000 36 H 8.640106 6.871134 4.871139 3.968225 5.152919 37 H 6.623093 9.745347 9.773903 5.012573 7.523116 38 H 4.583197 11.782328 11.260454 6.919316 8.556585 39 H 2.675307 14.049695 13.150986 9.044126 9.888483 40 H 2.676166 13.188656 11.224765 8.475694 7.744258 41 H 4.596527 10.717816 8.918632 6.129731 5.927844 42 H 11.084942 5.195145 2.573225 4.783072 6.261052 43 H 11.377326 4.811186 3.529861 4.756751 7.320703 36 37 38 39 40 36 H 0.000000 37 H 5.551776 0.000000 38 H 6.590226 2.280116 0.000000 39 H 8.311041 4.707125 2.454276 0.000000 40 H 6.582397 6.321484 4.956178 4.302434 0.000000 41 H 4.185686 4.775804 4.295743 4.955199 2.475998 42 H 2.492352 7.493153 8.823824 10.686760 8.987141 43 H 3.221962 6.970012 8.510226 10.583710 9.587341 41 42 43 41 H 0.000000 42 H 6.647916 0.000000 43 H 7.215570 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252951 0.0642917 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3153988097 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2812678101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000029 0.000038 -0.000023 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3335 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1804. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3335 1232. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001678 -0.000000240 0.000000113 2 9 -0.000000173 -0.000002512 -0.000000177 3 9 -0.000001521 0.000001064 0.000000050 4 8 0.000001415 0.000000310 0.000000188 5 1 0.000001653 0.000000677 0.000000173 6 7 0.000000365 0.000001864 -0.000000014 7 7 0.000001248 0.000001552 0.000000319 8 7 0.000000449 0.000001698 0.000000041 9 7 0.000000054 0.000000053 0.000000159 10 7 -0.000001816 -0.000001459 -0.000000169 11 6 0.000001357 0.000001457 0.000000162 12 6 0.000000020 0.000002092 0.000000318 13 6 0.000000524 0.000001801 0.000000190 14 6 0.000000974 0.000001497 0.000000063 15 6 -0.000000247 -0.000000287 -0.000000022 16 6 0.000000172 -0.000000896 -0.000000080 17 6 -0.000000522 -0.000001498 -0.000000145 18 6 -0.000001625 -0.000001426 -0.000000289 19 6 -0.000001714 -0.000000578 -0.000000123 20 6 -0.000000956 0.000000475 -0.000000116 21 6 -0.000000377 0.000000593 0.000000108 22 6 0.000000703 0.000000082 -0.000000041 23 6 0.000001280 -0.000000678 0.000000113 24 6 0.000000577 -0.000000575 -0.000000025 25 6 0.000000059 -0.000000713 -0.000000067 26 6 0.000000563 -0.000001057 0.000000037 27 6 0.000000097 -0.000001185 -0.000000080 28 6 -0.000000943 -0.000001042 -0.000000062 29 6 -0.000001442 -0.000000826 -0.000000042 30 6 -0.000000972 -0.000000506 -0.000000096 31 6 -0.000001154 -0.000001480 -0.000000468 32 1 0.000001675 0.000001149 0.000000204 33 1 -0.000000659 0.000002527 0.000000096 34 1 0.000000881 -0.000001068 -0.000000008 35 1 -0.000001974 -0.000001996 -0.000000229 36 1 -0.000000559 0.000001194 -0.000000029 37 1 0.000001977 -0.000001076 0.000000026 38 1 0.000001302 -0.000001108 -0.000000004 39 1 0.000000517 -0.000001495 -0.000000113 40 1 -0.000002176 -0.000000698 -0.000000217 41 1 -0.000001359 -0.000000299 -0.000000093 42 1 -0.000000278 0.000002184 0.000000129 43 1 0.000000926 0.000002430 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002527 RMS 0.000001008 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 0.000000063 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= 9.09D-12 DEPred=-6.48D-11 R=-1.40D-01 Trust test=-1.40D-01 RLast= 2.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-7.45499587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54886 0.45114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 -0.00000 0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 -0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97345 -0.00000 -0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 -0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 -0.00000 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0.00883 0.00000 -0.00000 0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 -0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 -0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.402903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708086 5.250748 7.303197 2 9 0 -1.091588 8.017485 3.885178 3 9 0 3.926337 9.708382 4.030398 4 8 0 3.114432 5.636640 4.849335 5 1 0 3.289049 5.419100 3.912003 6 7 0 5.231332 7.470078 0.931290 7 7 0 4.367648 6.040612 2.442228 8 7 0 4.965562 7.083316 3.066991 9 7 0 2.060516 7.508354 8.471416 10 7 0 -0.517422 9.401925 15.385892 11 6 0 4.551001 6.321893 1.164606 12 6 0 5.469483 7.922548 2.151283 13 6 0 4.957403 7.164355 4.517653 14 6 0 3.556735 6.923831 5.050515 15 6 0 2.444220 8.031714 4.946886 16 6 0 1.085427 7.559551 4.605735 17 6 0 0.142494 8.435614 4.209677 18 6 0 0.383085 9.855028 4.363929 19 6 0 1.672049 10.260688 4.334286 20 6 0 2.684691 9.396689 4.460475 21 6 0 3.107293 7.546327 6.302346 22 6 0 2.326259 6.878728 7.363698 23 6 0 1.051700 5.472453 8.871409 24 6 0 1.337739 6.723954 9.342314 25 6 0 0.940410 7.282702 10.649322 26 6 0 0.404797 6.470870 11.657050 27 6 0 0.025997 7.010875 12.875450 28 6 0 0.185231 8.382417 13.105109 29 6 0 0.725816 9.203157 12.109317 30 6 0 1.099019 8.652055 10.893535 31 6 0 -0.203341 8.946362 14.366524 32 1 0 4.181074 5.675183 0.382428 33 1 0 5.988375 8.832228 2.413361 34 1 0 0.853048 6.506337 4.692657 35 1 0 -0.451558 10.488784 4.658497 36 1 0 3.749336 8.320824 6.709087 37 1 0 0.490857 4.681444 9.347166 38 1 0 0.289893 5.404115 11.500360 39 1 0 -0.386464 6.375170 13.650490 40 1 0 0.849749 10.264937 12.289452 41 1 0 1.518112 9.281377 10.117709 42 1 0 5.348603 8.135700 4.806483 43 1 0 5.602516 6.381445 4.924262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213046 0.000000 3 F 5.958385 5.297149 0.000000 4 O 2.854498 4.928349 4.231895 0.000000 5 H 3.745395 5.093358 4.337983 0.977960 0.000000 6 N 7.611825 7.000316 4.039492 4.815998 4.106534 7 N 5.596979 5.982757 4.021142 2.743703 1.926108 8 N 5.649327 6.183136 2.983139 2.948950 2.508856 9 N 2.566267 5.588251 5.295663 4.211119 5.163577 10 N 9.354951 11.597964 12.197875 11.763791 12.728011 11 C 6.849220 6.489634 4.480099 4.013793 3.155273 12 C 6.915840 6.786977 3.016882 4.248661 3.757882 13 C 4.688199 6.141510 2.787937 2.416706 2.489203 14 C 3.360251 4.915383 2.988473 1.375851 1.905802 15 C 3.718584 3.691797 2.418230 2.488992 2.934361 16 C 3.604799 2.338439 3.608221 2.806028 3.149404 17 C 4.707898 1.342792 3.996191 4.132292 4.369070 18 C 5.620882 2.404251 3.561935 5.048829 5.322247 19 C 5.823678 3.587666 2.340769 4.871095 5.121912 20 C 5.120903 4.061213 1.350483 3.804452 4.060453 21 C 2.868652 4.867781 3.241460 2.399625 3.204976 22 C 1.742446 5.007848 4.655973 2.913078 3.869326 23 C 1.714434 5.994445 7.045709 4.523151 5.440982 24 C 2.542732 6.111888 6.619977 4.952348 5.915956 25 C 3.989325 7.100885 7.655706 6.409036 7.374319 26 C 4.705666 8.064315 9.002696 7.374486 8.331319 27 C 6.080911 9.115221 10.036141 8.708931 9.670814 28 C 6.766729 9.315072 9.904768 9.180268 10.145351 29 C 6.299617 8.505600 8.704453 8.434031 9.385372 30 C 4.983009 7.370109 7.497479 7.048899 7.999377 31 C 8.197664 10.559849 11.156630 10.608429 11.573045 32 H 7.361580 6.749563 5.444196 4.592654 3.649546 33 H 7.420132 7.277082 2.763052 4.940172 4.602361 34 H 3.020349 2.591756 4.487403 2.427917 2.779497 35 H 6.252641 2.667392 4.491046 6.024617 6.344375 36 H 3.734305 5.612577 3.021923 3.326654 4.056544 37 H 2.446132 6.592921 8.083356 5.293962 6.157517 38 H 4.432941 8.168793 9.356857 7.229676 8.159554 39 H 6.777875 9.927523 11.056976 9.500633 10.452827 40 H 7.123312 8.913565 8.831031 9.050153 9.980680 41 H 4.919709 6.874038 6.560277 6.602129 7.520917 42 H 5.273509 6.506830 2.257981 3.352411 3.524454 43 H 4.701531 6.969027 3.831068 2.598251 2.702389 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179794 6.620290 6.150428 0.000000 10 N 15.675322 14.237303 13.681900 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408455 12 C 1.322811 2.200085 1.340435 7.192822 14.600906 13 C 3.609779 2.432694 1.452947 4.913505 12.373320 14 C 4.480030 2.870682 2.438155 3.779273 11.382431 15 C 4.920207 3.733280 3.284910 3.583775 10.937168 16 C 5.540585 4.214370 4.201189 3.987093 11.053292 17 C 6.129955 5.168349 5.137745 4.764560 11.237305 18 C 6.401289 5.841185 5.510312 5.019173 11.067966 19 C 5.660069 5.353053 4.748574 4.984184 11.299082 20 C 4.759449 4.262501 3.534949 4.476946 11.385003 21 C 5.776296 4.330841 3.759663 2.408744 9.954527 22 C 7.082727 5.393569 5.046729 1.301571 8.877423 23 C 9.192677 7.256217 7.183625 2.307075 7.767972 24 C 9.298499 7.566934 7.257405 1.377009 6.865711 25 C 10.624842 8.980264 8.586812 2.459437 5.389942 26 C 11.804057 10.040033 9.744988 3.737117 4.831753 27 C 13.037229 11.342110 10.982278 4.876707 3.509237 28 C 13.209745 11.690753 11.193885 5.074623 2.595205 29 C 12.175858 10.803576 10.209448 4.229433 3.510142 30 C 10.849857 9.430173 8.869380 2.845908 4.832852 31 C 14.567793 13.096799 12.564551 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560900 16.157611 33 H 2.150605 3.228113 2.128866 7.340350 14.523653 34 H 5.852012 4.199255 4.459649 4.091581 11.162791 35 H 7.436390 6.922632 6.593580 5.452690 10.782514 36 H 6.025198 4.877270 4.034290 2.572552 9.729386 37 H 10.053633 8.034614 8.076669 3.349953 7.730833 38 H 11.848682 9.954043 9.787917 4.091141 5.633081 39 H 13.947634 12.179436 11.880914 5.839061 3.491421 40 H 12.490690 11.277782 10.588504 4.862315 3.493120 41 H 10.072691 8.805420 8.150399 2.479535 5.649043 42 H 3.933691 3.307774 2.068832 4.963548 12.162955 43 H 4.155324 2.793127 2.085135 5.137897 12.490902 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056006 3.614082 1.517783 0.000000 15 C 4.654854 4.120622 2.693073 1.573478 0.000000 16 C 5.038191 5.037465 3.893089 2.590238 1.478392 17 C 5.759793 5.733850 4.989419 3.827471 2.450420 18 C 6.331685 5.873817 5.309213 4.374399 2.812933 19 C 5.818019 4.965169 4.518236 3.898671 2.437181 20 C 4.878549 3.906472 3.186190 2.687682 1.468869 21 C 5.475391 4.790909 2.598834 1.468530 1.585098 22 C 6.609712 6.175653 3.886448 2.620482 2.680349 23 C 8.506554 8.407131 6.088697 4.793842 4.887822 24 C 8.795545 8.379669 6.047584 4.835642 4.717449 25 C 10.194085 9.650832 7.331276 6.190362 5.944765 26 C 11.282933 10.868211 8.495771 7.333907 7.184829 27 C 12.573553 12.061113 9.705416 8.585062 8.351768 28 C 12.879493 12.170502 9.899581 8.852740 8.472463 29 C 11.946566 11.104268 8.927284 7.939529 7.458257 30 C 10.582906 9.801026 7.599490 6.570237 6.128378 31 C 14.275232 13.507080 11.260954 10.247772 9.827295 32 H 1.080222 3.136797 4.463228 4.872366 5.422562 33 H 3.150749 1.079561 2.876238 4.063180 4.429515 34 H 5.114296 5.456712 4.160450 2.759037 2.218837 35 H 7.388901 6.923180 6.350475 5.378567 3.808660 36 H 5.948081 4.887853 2.756670 2.177050 2.211846 37 H 9.280632 9.331249 7.031292 5.734903 5.865356 38 H 11.217271 10.980705 8.581509 7.387983 7.381966 39 H 13.426791 12.996855 10.610770 9.476783 9.301055 40 H 12.369683 11.384691 9.321335 8.419796 7.838551 41 H 9.905303 8.995760 6.904429 5.948989 5.399698 42 H 4.146002 2.666483 1.086265 2.176918 2.909633 43 H 3.904388 3.175233 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639433 3.736325 4.063111 3.647045 2.644790 22 C 3.099927 4.140117 4.651118 4.587263 3.859702 23 C 4.749009 5.598099 6.322292 6.625519 6.125571 24 C 4.816333 5.540970 5.958129 6.140081 5.726267 25 C 6.051662 6.590516 6.814223 7.020212 6.768550 26 C 7.167253 7.706645 8.040062 8.342153 8.096234 27 C 8.355335 8.782885 8.981242 9.285594 9.141803 28 C 8.586433 8.895694 8.866564 9.092077 9.055702 29 C 7.689896 7.958247 7.780323 7.903469 7.898064 30 C 6.382020 6.755423 6.677983 6.777891 6.667315 31 C 9.942694 10.175559 10.060888 10.290303 10.328277 32 H 5.565087 6.211115 6.910005 6.552804 5.720073 33 H 5.519521 6.128489 6.022467 4.935698 3.927291 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389708 4.380090 3.703764 2.710573 37 H 5.578367 6.372514 7.184026 7.592900 7.136258 38 H 7.267367 7.897200 8.411180 8.766371 8.440123 39 H 9.239957 9.677508 9.946951 10.301766 10.149775 40 H 8.149489 8.314409 7.949825 7.997553 8.087876 41 H 5.790834 6.124743 5.892651 5.867770 5.777412 42 H 4.306613 5.248780 5.273359 4.272656 2.967531 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491335 5.521348 4.950596 3.765263 2.421938 30 C 5.131746 4.136490 3.768435 2.486132 1.399973 31 C 8.829006 7.727454 6.621137 5.705849 4.230073 32 H 6.300763 7.323046 9.049689 9.458543 10.885547 33 H 5.007831 6.460115 8.795750 8.607184 9.783354 34 H 2.958767 3.073026 4.309332 4.679914 6.007681 35 H 4.901603 5.297819 6.721011 6.270062 6.935886 36 H 1.085128 2.129156 4.479519 3.911481 4.949062 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288574 4.840789 2.737956 2.738087 2.162528 39 H 8.220290 6.865580 5.071768 4.653483 3.404588 40 H 6.952178 6.157072 5.889966 4.632744 3.404698 41 H 4.482509 3.743047 4.034688 2.678467 2.147337 42 H 2.758340 4.153781 6.486901 6.217220 7.368754 43 H 3.079318 4.114851 6.092303 6.150188 7.437997 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916815 13.233455 13.607443 12.724203 11.350956 33 H 11.054326 12.178775 12.173425 11.038282 9.790383 34 H 6.978893 8.239944 8.644941 7.892773 6.566239 35 H 8.115215 8.935448 8.728547 7.652043 6.682332 36 H 6.252248 7.321424 7.322277 6.251613 4.964222 37 H 2.923185 4.253366 5.283251 5.303826 4.304285 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610641 9.731577 9.776937 8.708675 7.441626 43 H 8.506157 9.732170 10.013847 9.130678 7.814690 31 32 33 34 35 31 C 0.000000 32 H 15.015946 0.000000 33 H 13.462112 4.166288 0.000000 34 H 10.032616 5.508598 6.080834 0.000000 35 H 9.832927 7.932011 7.018372 4.190829 0.000000 36 H 8.640098 6.871130 4.871148 3.968228 5.152910 37 H 6.623095 9.745345 9.773912 5.012571 7.523095 38 H 4.583197 11.782325 11.260470 6.919310 8.556559 39 H 2.675308 14.049692 13.150999 9.044134 9.888478 40 H 2.676166 13.188661 11.224762 8.475752 7.744351 41 H 4.596527 10.717821 8.918630 6.129792 5.927936 42 H 11.084928 5.195144 2.573225 4.783074 6.261052 43 H 11.377305 4.811190 3.529851 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590238 2.280106 0.000000 39 H 8.311046 4.707121 2.454275 0.000000 40 H 6.582374 6.321490 4.956177 4.302434 0.000000 41 H 4.185658 4.775811 4.295743 4.955199 2.475998 42 H 2.492354 7.493156 8.823837 10.686764 8.987111 43 H 3.221966 6.970017 8.510241 10.583713 9.587300 41 42 43 41 H 0.000000 42 H 6.647884 0.000000 43 H 7.215529 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252946 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3150197652 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2808887758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000015 -0.000018 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3313 2665. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 2504 1730. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001666 -0.000000298 0.000000090 2 9 -0.000000169 -0.000002515 -0.000000191 3 9 -0.000001384 0.000001124 -0.000000004 4 8 0.000001498 0.000000531 0.000000185 5 1 0.000001700 0.000000672 0.000000142 6 7 0.000000382 0.000001883 0.000000147 7 7 0.000001322 0.000001395 0.000000220 8 7 0.000000549 0.000001775 0.000000135 9 7 -0.000000023 0.000000017 0.000000044 10 7 -0.000001750 -0.000001487 -0.000000189 11 6 0.000001221 0.000001460 0.000000159 12 6 -0.000000008 0.000002164 0.000000174 13 6 0.000000439 0.000001841 0.000000170 14 6 0.000000722 0.000001075 0.000000127 15 6 -0.000000302 -0.000000016 -0.000000076 16 6 0.000000171 -0.000000909 -0.000000060 17 6 -0.000000457 -0.000001499 -0.000000123 18 6 -0.000001510 -0.000001503 -0.000000176 19 6 -0.000001816 -0.000000402 -0.000000164 20 6 -0.000001168 0.000000238 -0.000000060 21 6 -0.000000035 0.000000607 0.000000061 22 6 0.000000530 0.000000107 0.000000034 23 6 0.000001398 -0.000000712 0.000000054 24 6 0.000000546 -0.000000461 -0.000000030 25 6 0.000000027 -0.000000705 -0.000000044 26 6 0.000000545 -0.000001042 -0.000000008 27 6 0.000000114 -0.000001191 -0.000000073 28 6 -0.000000905 -0.000001083 -0.000000072 29 6 -0.000001442 -0.000000811 -0.000000108 30 6 -0.000000953 -0.000000521 -0.000000090 31 6 -0.000001292 -0.000001402 -0.000000338 32 1 0.000001706 0.000001129 0.000000202 33 1 -0.000000670 0.000002532 0.000000118 34 1 0.000000888 -0.000001048 -0.000000005 35 1 -0.000001976 -0.000001996 -0.000000297 36 1 -0.000000536 0.000001155 0.000000017 37 1 0.000001983 -0.000001085 0.000000059 38 1 0.000001361 -0.000001121 0.000000016 39 1 0.000000552 -0.000001503 -0.000000075 40 1 -0.000002207 -0.000000682 -0.000000216 41 1 -0.000001384 -0.000000304 -0.000000120 42 1 -0.000000287 0.000002198 0.000000135 43 1 0.000000958 0.000002396 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002532 RMS 0.000001005 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 0.000000017 Search for a local minimum. Step number 177 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -3.09D-11 DEPred=-3.40D-11 R= 9.09D-01 Trust test= 9.09D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-3.18764024D-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= 1.88685442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 -0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00623 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00737 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 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2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 0.00000 0.00000 0.00000 0.00000 2.13130 A47 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 -0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 -0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 -0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 -0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 -0.00000 0.00000 0.00000 0.00000 3.13315 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12271 0.00000 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2.44632 -0.00000 0.00000 -0.00000 -0.00000 2.44632 D42 -0.10411 -0.00000 0.00000 -0.00000 -0.00000 -0.10411 D43 0.07994 0.00000 0.00000 0.00000 0.00000 0.07994 D44 2.67474 0.00000 0.00000 0.00000 0.00000 2.67474 D45 -2.39599 0.00000 0.00000 0.00000 0.00000 -2.39599 D46 0.19881 0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88748 0.00000 0.00000 -0.00000 -0.00000 -2.88748 D48 0.27081 0.00000 0.00000 -0.00000 -0.00000 0.27081 D49 -0.26608 0.00000 0.00000 0.00000 0.00000 -0.26608 D50 2.89221 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 -0.00000 0.00000 -0.00000 -0.00000 2.29320 D52 -0.83170 -0.00000 0.00000 -0.00000 -0.00000 -0.83170 D53 0.04287 0.00000 0.00000 -0.00000 -0.00000 0.04287 D54 3.07868 0.00000 0.00000 0.00000 0.00000 3.07869 D55 -2.52965 -0.00000 0.00000 -0.00000 -0.00000 -2.52965 D56 0.50617 -0.00000 0.00000 -0.00000 -0.00000 0.50617 D57 1.20081 -0.00000 0.00000 -0.00000 -0.00000 1.20081 D58 -2.04656 0.00000 0.00000 0.00000 0.00000 -2.04656 D59 -0.22920 0.00000 0.00000 0.00000 0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 0.00000 0.00000 -0.00000 -0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48987 0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69896 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06324 -0.00000 0.00000 -0.00000 -0.00000 -0.06324 D76 3.06195 -0.00000 0.00000 -0.00000 -0.00000 3.06195 D77 1.27096 0.00000 0.00000 -0.00000 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-0.00685 D96 3.13581 0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.184320D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708081 5.250750 7.303195 2 9 0 -1.091588 8.017480 3.885171 3 9 0 3.926335 9.708383 4.030400 4 8 0 3.114434 5.636640 4.849337 5 1 0 3.289050 5.419100 3.912004 6 7 0 5.231335 7.470078 0.931292 7 7 0 4.367648 6.040614 2.442229 8 7 0 4.965563 7.083318 3.066993 9 7 0 2.060515 7.508355 8.471416 10 7 0 -0.517415 9.401924 15.385896 11 6 0 4.551003 6.321894 1.164607 12 6 0 5.469486 7.922549 2.151286 13 6 0 4.957403 7.164356 4.517655 14 6 0 3.556734 6.923831 5.050516 15 6 0 2.444219 8.031713 4.946884 16 6 0 1.085426 7.559548 4.605731 17 6 0 0.142493 8.435610 4.209672 18 6 0 0.383082 9.855024 4.363923 19 6 0 1.672046 10.260686 4.334282 20 6 0 2.684688 9.396688 4.460474 21 6 0 3.107290 7.546329 6.302346 22 6 0 2.326256 6.878729 7.363698 23 6 0 1.051696 5.472455 8.871408 24 6 0 1.337737 6.723955 9.342314 25 6 0 0.940410 7.282702 10.649323 26 6 0 0.404793 6.470871 11.657049 27 6 0 0.025996 7.010875 12.875450 28 6 0 0.185234 8.382416 13.105112 29 6 0 0.725822 9.203156 12.109321 30 6 0 1.099024 8.652055 10.893538 31 6 0 -0.203335 8.946361 14.366527 32 1 0 4.181076 5.675186 0.382430 33 1 0 5.988378 8.832228 2.413364 34 1 0 0.853048 6.506334 4.692653 35 1 0 -0.451562 10.488780 4.658488 36 1 0 3.749331 8.320827 6.709086 37 1 0 0.490853 4.681446 9.347165 38 1 0 0.289886 5.404117 11.500358 39 1 0 -0.386468 6.375170 13.650489 40 1 0 0.849759 10.264935 12.289457 41 1 0 1.518119 9.281377 10.117713 42 1 0 5.348602 8.135702 4.806485 43 1 0 5.602515 6.381447 4.924265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213044 0.000000 3 F 5.958383 5.297149 0.000000 4 O 2.854499 4.928349 4.231895 0.000000 5 H 3.745395 5.093356 4.337983 0.977960 0.000000 6 N 7.611826 7.000314 4.039492 4.815998 4.106535 7 N 5.596979 5.982753 4.021141 2.743703 1.926108 8 N 5.649328 6.183134 2.983139 2.948950 2.508856 9 N 2.566267 5.588256 5.295662 4.211119 5.163576 10 N 9.354951 11.597976 12.197874 11.763790 12.728010 11 C 6.849220 6.489630 4.480098 4.013793 3.155274 12 C 6.915841 6.786977 3.016884 4.248662 3.757883 13 C 4.688200 6.141510 2.787937 2.416706 2.489203 14 C 3.360251 4.915383 2.988473 1.375851 1.905802 15 C 3.718583 3.691797 2.418229 2.488992 2.934359 16 C 3.604797 2.338439 3.608221 2.806028 3.149402 17 C 4.707896 1.342792 3.996191 4.132292 4.369068 18 C 5.620879 2.404251 3.561935 5.048829 5.322246 19 C 5.823676 3.587666 2.340769 4.871095 5.121911 20 C 5.120901 4.061213 1.350483 3.804452 4.060453 21 C 2.868652 4.867781 3.241458 2.399624 3.204976 22 C 1.742446 5.007850 4.655971 2.913078 3.869325 23 C 1.714434 5.994446 7.045708 4.523151 5.440982 24 C 2.542733 6.111893 6.619976 4.952348 5.915956 25 C 3.989325 7.100892 7.655705 6.409036 7.374319 26 C 4.705666 8.064320 9.002695 7.374486 8.331319 27 C 6.080911 9.115228 10.036140 8.708931 9.670814 28 C 6.766729 9.315083 9.904768 9.180268 10.145351 29 C 6.299618 8.505613 8.704453 8.434030 9.385372 30 C 4.983009 7.370121 7.497479 7.048899 7.999377 31 C 8.197664 10.559860 11.156629 10.608428 11.573045 32 H 7.361580 6.749557 5.444195 4.592654 3.649546 33 H 7.420134 7.277084 2.763055 4.940173 4.602362 34 H 3.020348 2.591756 4.487403 2.427917 2.779495 35 H 6.252638 2.667392 4.491046 6.024617 6.344373 36 H 3.734306 5.612576 3.021921 3.326654 4.056544 37 H 2.446132 6.592922 8.083355 5.293962 6.157517 38 H 4.432941 8.168795 9.356856 7.229676 8.159554 39 H 6.777875 9.927529 11.056975 9.500633 10.452827 40 H 7.123312 8.913581 8.831030 9.050152 9.980680 41 H 4.919709 6.874051 6.560276 6.602129 7.520917 42 H 5.273510 6.506830 2.257981 3.352411 3.524454 43 H 4.701533 6.969027 3.831067 2.598250 2.702389 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179794 6.620289 6.150427 0.000000 10 N 15.675322 14.237301 13.681899 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408455 12 C 1.322811 2.200085 1.340435 7.192822 14.600905 13 C 3.609779 2.432694 1.452947 4.913504 12.373318 14 C 4.480031 2.870681 2.438154 3.779272 11.382430 15 C 4.920207 3.733277 3.284909 3.583777 10.937171 16 C 5.540584 4.214366 4.201187 3.987097 11.053298 17 C 6.129954 5.168345 5.137744 4.764564 11.237314 18 C 6.401287 5.841181 5.510310 5.019177 11.067975 19 C 5.660068 5.353050 4.748573 4.984186 11.299087 20 C 4.759449 4.262499 3.534948 4.476947 11.385005 21 C 5.776296 4.330840 3.759663 2.408744 9.954527 22 C 7.082727 5.393568 5.046729 1.301571 8.877423 23 C 9.192677 7.256217 7.183625 2.307075 7.767972 24 C 9.298499 7.566933 7.257404 1.377009 6.865711 25 C 10.624842 8.980263 8.586812 2.459437 5.389942 26 C 11.804058 10.040032 9.744987 3.737117 4.831753 27 C 13.037229 11.342110 10.982277 4.876707 3.509237 28 C 13.209745 11.690752 11.193884 5.074623 2.595205 29 C 12.175858 10.803574 10.209447 4.229433 3.510141 30 C 10.849857 9.430172 8.869378 2.845907 4.832852 31 C 14.567792 13.096798 12.564550 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560899 16.157611 33 H 2.150605 3.228113 2.128866 7.340350 14.523652 34 H 5.852011 4.199252 4.459648 4.091585 11.162797 35 H 7.436389 6.922628 6.593579 5.452695 10.782526 36 H 6.025198 4.877269 4.034290 2.572551 9.729384 37 H 10.053634 8.034614 8.076669 3.349953 7.730833 38 H 11.848682 9.954043 9.787917 4.091141 5.633081 39 H 13.947634 12.179435 11.880913 5.839061 3.491421 40 H 12.490690 11.277780 10.588502 4.862314 3.493120 41 H 10.072691 8.805419 8.150398 2.479535 5.649043 42 H 3.933691 3.307774 2.068832 4.963547 12.162952 43 H 4.155324 2.793128 2.085135 5.137896 12.490899 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056006 3.614082 1.517783 0.000000 15 C 4.654851 4.120623 2.693073 1.573478 0.000000 16 C 5.038188 5.037465 3.893089 2.590238 1.478392 17 C 5.759789 5.733850 4.989418 3.827471 2.450419 18 C 6.331682 5.873817 5.309213 4.374399 2.812933 19 C 5.818016 4.965170 4.518236 3.898672 2.437181 20 C 4.878547 3.906473 3.186190 2.687682 1.468869 21 C 5.475390 4.790909 2.598835 1.468530 1.585099 22 C 6.609712 6.175653 3.886448 2.620482 2.680350 23 C 8.506554 8.407132 6.088698 4.793843 4.887822 24 C 8.795545 8.379670 6.047584 4.835642 4.717450 25 C 10.194084 9.650832 7.331275 6.190362 5.944768 26 C 11.282933 10.868211 8.495771 7.333907 7.184831 27 C 12.573553 12.061113 9.705415 8.585062 8.351770 28 C 12.879493 12.170501 9.899580 8.852740 8.472466 29 C 11.946565 11.104268 8.927282 7.939528 7.458261 30 C 10.582906 9.801025 7.599488 6.570236 6.128382 31 C 14.275231 13.507080 11.260952 10.247771 9.827298 32 H 1.080222 3.136796 4.463228 4.872366 5.422559 33 H 3.150749 1.079561 2.876238 4.063181 4.429516 34 H 5.114293 5.456712 4.160450 2.759037 2.218837 35 H 7.388897 6.923180 6.350475 5.378567 3.808660 36 H 5.948080 4.887853 2.756671 2.177050 2.211845 37 H 9.280632 9.331249 7.031293 5.734903 5.865356 38 H 11.217271 10.980706 8.581509 7.387983 7.381966 39 H 13.426790 12.996856 10.610769 9.476783 9.301057 40 H 12.369683 11.384690 9.321332 8.419796 7.838556 41 H 9.905302 8.995759 6.904426 5.948988 5.399702 42 H 4.146002 2.666483 1.086265 2.176918 2.909633 43 H 3.904388 3.175233 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639434 3.736325 4.063110 3.647045 2.644790 22 C 3.099928 4.140118 4.651119 4.587263 3.859702 23 C 4.749010 5.598100 6.322292 6.625519 6.125570 24 C 4.816336 5.540974 5.958132 6.140083 5.726268 25 C 6.051667 6.590521 6.814228 7.020215 6.768552 26 C 7.167256 7.706649 8.040065 8.342155 8.096235 27 C 8.355339 8.782890 8.981246 9.285597 9.141804 28 C 8.586439 8.895702 8.866572 9.092082 9.055705 29 C 7.689904 7.958257 7.780333 7.903476 7.898068 30 C 6.382027 6.755432 6.677992 6.777897 6.667318 31 C 9.942700 10.175567 10.060896 10.290308 10.328280 32 H 5.565083 6.211109 6.910000 6.552800 5.720070 33 H 5.519522 6.128491 6.022469 4.935701 3.927294 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389707 4.380089 3.703763 2.710572 37 H 5.578368 6.372514 7.184025 7.592900 7.136258 38 H 7.267369 7.897201 8.411181 8.766372 8.440123 39 H 9.239961 9.677513 9.946954 10.301768 10.149776 40 H 8.149497 8.314421 7.949837 7.997561 8.087880 41 H 5.790843 6.124754 5.892663 5.867777 5.777416 42 H 4.306614 5.248780 5.273359 4.272656 2.967531 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508473 1.400524 27 C 7.279202 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491334 5.521348 4.950596 3.765263 2.421938 30 C 5.131745 4.136490 3.768435 2.486132 1.399973 31 C 8.829006 7.727454 6.621137 5.705849 4.230073 32 H 6.300762 7.323045 9.049689 9.458542 10.885547 33 H 5.007832 6.460116 8.795751 8.607185 9.783354 34 H 2.958767 3.073028 4.309334 4.679917 6.007686 35 H 4.901603 5.297820 6.721011 6.270066 6.935893 36 H 1.085128 2.129156 4.479519 3.911480 4.949061 37 H 4.931959 3.482944 1.080086 2.211125 2.943510 38 H 6.288574 4.840789 2.737956 2.738087 2.162528 39 H 8.220290 6.865580 5.071768 4.653483 3.404588 40 H 6.952177 6.157072 5.889966 4.632744 3.404698 41 H 4.482508 3.743046 4.034688 2.678467 2.147337 42 H 2.758340 4.153781 6.486901 6.217219 7.368753 43 H 3.079319 4.114851 6.092304 6.150187 7.437996 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916815 13.233455 13.607443 12.724203 11.350956 33 H 11.054327 12.178776 12.173425 11.038281 9.790383 34 H 6.978897 8.239948 8.644948 7.892781 6.566246 35 H 8.115220 8.935454 8.728558 7.652056 6.682344 36 H 6.252248 7.321424 7.322276 6.251611 4.964220 37 H 2.923185 4.253367 5.283251 5.303826 4.304285 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610641 9.731576 9.776934 8.708671 7.441623 43 H 8.506156 9.732169 10.013844 9.130674 7.814686 31 32 33 34 35 31 C 0.000000 32 H 15.015946 0.000000 33 H 13.462111 4.166288 0.000000 34 H 10.032622 5.508594 6.080835 0.000000 35 H 9.832939 7.932005 7.018374 4.190829 0.000000 36 H 8.640096 6.871129 4.871149 3.968229 5.152909 37 H 6.623095 9.745345 9.773913 5.012572 7.523095 38 H 4.583196 11.782324 11.260472 6.919312 8.556560 39 H 2.675307 14.049692 13.150999 9.044138 9.888483 40 H 2.676166 13.188661 11.224761 8.475761 7.744367 41 H 4.596527 10.717821 8.918629 6.129800 5.927950 42 H 11.084925 5.195144 2.573225 4.783074 6.261052 43 H 11.377302 4.811191 3.529849 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590239 2.280105 0.000000 39 H 8.311046 4.707121 2.454275 0.000000 40 H 6.582371 6.321491 4.956177 4.302434 0.000000 41 H 4.185654 4.775811 4.295743 4.955199 2.475998 42 H 2.492354 7.493156 8.823837 10.686763 8.987107 43 H 3.221967 6.970018 8.510242 10.583712 9.587295 41 42 43 41 H 0.000000 42 H 6.647880 0.000000 43 H 7.215524 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252944 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3149709453 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2808399561 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000000 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 77. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2319 1649. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2498 1751. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001703 -0.000000279 0.000000105 2 9 -0.000000182 -0.000002491 -0.000000170 3 9 -0.000001383 0.000001117 -0.000000052 4 8 0.000001478 0.000000547 0.000000155 5 1 0.000001704 0.000000668 0.000000155 6 7 0.000000339 0.000001910 0.000000205 7 7 0.000001335 0.000001332 0.000000188 8 7 0.000000566 0.000001829 0.000000151 9 7 0.000000005 0.000000015 -0.000000021 10 7 -0.000001766 -0.000001483 -0.000000186 11 6 0.000001232 0.000001444 0.000000148 12 6 0.000000002 0.000002183 0.000000125 13 6 0.000000439 0.000001877 0.000000188 14 6 0.000000658 0.000001024 0.000000093 15 6 -0.000000272 -0.000000005 0.000000030 16 6 0.000000145 -0.000000888 -0.000000073 17 6 -0.000000427 -0.000001612 -0.000000142 18 6 -0.000001561 -0.000001396 -0.000000211 19 6 -0.000001811 -0.000000480 -0.000000160 20 6 -0.000001126 0.000000255 -0.000000045 21 6 -0.000000019 0.000000660 0.000000031 22 6 0.000000513 0.000000137 0.000000033 23 6 0.000001402 -0.000000743 0.000000075 24 6 0.000000500 -0.000000476 -0.000000011 25 6 0.000000045 -0.000000711 -0.000000048 26 6 0.000000580 -0.000001069 0.000000033 27 6 0.000000145 -0.000001186 -0.000000065 28 6 -0.000000913 -0.000001069 -0.000000061 29 6 -0.000001481 -0.000000817 -0.000000116 30 6 -0.000000986 -0.000000492 -0.000000100 31 6 -0.000001286 -0.000001411 -0.000000367 32 1 0.000001708 0.000001124 0.000000208 33 1 -0.000000675 0.000002524 0.000000125 34 1 0.000000895 -0.000001029 -0.000000012 35 1 -0.000001967 -0.000002009 -0.000000254 36 1 -0.000000517 0.000001135 0.000000035 37 1 0.000001978 -0.000001083 0.000000069 38 1 0.000001363 -0.000001122 0.000000014 39 1 0.000000550 -0.000001506 -0.000000082 40 1 -0.000002208 -0.000000682 -0.000000223 41 1 -0.000001386 -0.000000306 -0.000000123 42 1 -0.000000285 0.000002181 0.000000127 43 1 0.000000967 0.000002385 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002524 RMS 0.000001006 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 0.000000032 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 Trust test= 0.00D+00 RLast= 1.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.48938196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27741 -0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00623 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00737 -0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 0.00000 0.00000 -0.00000 -0.00000 2.11505 A25 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A26 2.02658 0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 -0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A30 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A31 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 0.00000 0.00000 -0.00000 -0.00000 2.08256 A33 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A34 2.10833 0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 -0.00000 0.00000 -0.00000 -0.00000 2.07570 A36 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 -0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 -0.00000 0.00000 0.00000 0.00000 2.12495 A41 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 -0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13129 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 -0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 0.00000 0.00000 -0.00000 -0.00000 2.24875 A55 1.99692 0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 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1.21644 D23 2.27304 -0.00000 0.00000 -0.00001 -0.00001 2.27304 D24 0.12055 -0.00000 0.00000 -0.00001 -0.00001 0.12054 D25 -1.95258 -0.00000 0.00000 -0.00001 -0.00001 -1.95259 D26 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D27 -3.13094 -0.00000 0.00000 0.00000 0.00000 -3.13094 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D30 1.17440 0.00000 0.00000 -0.00000 -0.00000 1.17440 D31 -1.31616 0.00000 0.00000 -0.00001 -0.00001 -1.31616 D32 -2.62173 0.00000 0.00000 -0.00000 -0.00000 -2.62173 D33 -2.99869 -0.00000 0.00000 -0.00000 -0.00000 -2.99869 D34 0.79394 -0.00000 0.00000 -0.00001 -0.00001 0.79393 D35 -0.51163 0.00000 0.00000 -0.00000 -0.00000 -0.51164 D36 -0.90097 -0.00000 0.00000 -0.00000 -0.00000 -0.90097 D37 2.89165 -0.00000 0.00000 -0.00001 -0.00001 2.89165 D38 1.58609 0.00000 0.00000 -0.00000 -0.00000 1.58608 D39 -0.03361 -0.00000 0.00000 0.00000 0.00000 -0.03361 D40 -2.58405 -0.00000 0.00000 0.00000 0.00000 -2.58404 D41 2.44632 -0.00000 0.00000 0.00001 0.00001 2.44633 D42 -0.10411 -0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07994 0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 0.00000 0.00000 -0.00000 -0.00000 -2.39599 D46 0.19881 0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 -0.00000 -0.00000 -2.88748 D48 0.27081 0.00000 0.00000 -0.00000 -0.00000 0.27080 D49 -0.26608 -0.00000 0.00000 -0.00000 -0.00000 -0.26608 D50 2.89221 0.00000 0.00000 -0.00000 -0.00000 2.89221 D51 2.29320 -0.00000 0.00000 -0.00000 -0.00000 2.29320 D52 -0.83170 -0.00000 0.00000 -0.00000 -0.00000 -0.83170 D53 0.04287 0.00000 0.00000 0.00000 0.00000 0.04287 D54 3.07869 0.00000 0.00000 0.00000 0.00000 3.07869 D55 -2.52965 0.00000 0.00000 0.00000 0.00000 -2.52965 D56 0.50617 0.00000 0.00000 0.00000 0.00000 0.50617 D57 1.20081 0.00000 0.00000 0.00001 0.00001 1.20082 D58 -2.04656 0.00000 0.00000 0.00000 0.00000 -2.04655 D59 -0.22920 0.00000 0.00000 0.00000 0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 0.00000 0.00000 -0.00000 -0.00000 -0.05778 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48987 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69896 D73 2.78065 0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06324 0.00000 0.00000 0.00003 0.00003 -0.06321 D76 3.06195 0.00000 0.00000 0.00003 0.00003 3.06198 D77 1.27096 0.00000 0.00000 0.00003 0.00003 1.27099 D78 -1.88704 0.00000 0.00000 0.00003 0.00003 -1.88701 D79 -2.67953 0.00000 0.00000 0.00003 0.00003 -2.67951 D80 0.44566 0.00000 0.00000 0.00003 0.00003 0.44568 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D83 -3.12179 0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95345 0.00000 0.00000 0.00003 0.00003 -2.95343 D86 0.18854 0.00000 0.00000 0.00003 0.00003 0.18857 D87 0.19848 0.00000 0.00000 0.00003 0.00003 0.19851 D88 -2.94271 0.00000 0.00000 0.00003 0.00003 -2.94268 D89 -3.13236 0.00000 0.00000 0.00000 0.00000 -3.13236 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02159 D91 0.00883 0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.365116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708121 5.250732 7.303207 2 9 0 -1.091587 8.017525 3.885236 3 9 0 3.926354 9.708377 4.030400 4 8 0 3.114426 5.636637 4.849326 5 1 0 3.289038 5.419099 3.911992 6 7 0 5.231306 7.470075 0.931275 7 7 0 4.367635 6.040603 2.442214 8 7 0 4.965555 7.083306 3.066976 9 7 0 2.060529 7.508348 8.471415 10 7 0 -0.517482 9.401939 15.385859 11 6 0 4.550977 6.321889 1.164591 12 6 0 5.469468 7.922541 2.151267 13 6 0 4.957407 7.164339 4.517638 14 6 0 3.556741 6.923822 5.050510 15 6 0 2.444235 8.031717 4.946898 16 6 0 1.085433 7.559567 4.605761 17 6 0 0.142503 8.435641 4.209722 18 6 0 0.383108 9.855052 4.363980 19 6 0 1.672076 10.260701 4.334323 20 6 0 2.684712 9.396692 4.460493 21 6 0 3.107316 7.546315 6.302349 22 6 0 2.326281 6.878717 7.363702 23 6 0 1.051728 5.472441 8.871416 24 6 0 1.337754 6.723946 9.342314 25 6 0 0.940413 7.282699 10.649316 26 6 0 0.404829 6.470863 11.657056 27 6 0 0.026014 7.010873 12.875450 28 6 0 0.185202 8.382423 13.105090 29 6 0 0.725758 9.203168 12.109285 30 6 0 1.098977 8.652061 10.893510 31 6 0 -0.203386 8.946373 14.366496 32 1 0 4.181045 5.675183 0.382414 33 1 0 5.988362 8.832220 2.413344 34 1 0 0.853047 6.506355 4.692679 35 1 0 -0.451525 10.488814 4.658564 36 1 0 3.749369 8.320804 6.709089 37 1 0 0.490888 4.681431 9.347175 38 1 0 0.289962 5.404102 11.500382 39 1 0 -0.386424 6.375164 13.650500 40 1 0 0.849656 10.264954 12.289405 41 1 0 1.518047 9.281386 10.117674 42 1 0 5.348615 8.135681 4.806469 43 1 0 5.602517 6.381424 4.924239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213064 0.000000 3 F 5.958391 5.297149 0.000000 4 O 2.854497 4.928351 4.231895 0.000000 5 H 3.745396 5.093369 4.337983 0.977960 0.000000 6 N 7.611823 7.000326 4.039489 4.815994 4.106530 7 N 5.596978 5.982778 4.021148 2.743703 1.926107 8 N 5.649323 6.183145 2.983140 2.948949 2.508853 9 N 2.566267 5.588214 5.295663 4.211120 5.163578 10 N 9.354950 11.597867 12.197870 11.763792 12.728010 11 C 6.849220 6.489655 4.480102 4.013791 3.155270 12 C 6.915835 6.786981 3.016878 4.248658 3.757878 13 C 4.688192 6.141513 2.787938 2.416706 2.489202 14 C 3.360249 4.915384 2.988475 1.375850 1.905802 15 C 3.718592 3.691797 2.418230 2.488993 2.934364 16 C 3.604813 2.338439 3.608221 2.806029 3.149411 17 C 4.707914 1.342792 3.996191 4.132293 4.369079 18 C 5.620896 2.404251 3.561935 5.048830 5.322255 19 C 5.823689 3.587666 2.340769 4.871095 5.121917 20 C 5.120911 4.061213 1.350483 3.804453 4.060456 21 C 2.868652 4.867777 3.241464 2.399625 3.204978 22 C 1.742446 5.007837 4.655976 2.913079 3.869327 23 C 1.714434 5.994435 7.045712 4.523151 5.440982 24 C 2.542732 6.111853 6.619978 4.952348 5.915956 25 C 3.989325 7.100829 7.655704 6.409036 7.374319 26 C 4.705666 8.064280 9.002695 7.374486 8.331320 27 C 6.080910 9.115170 10.036139 8.708931 9.670814 28 C 6.766728 9.314990 9.904765 9.180269 10.145350 29 C 6.299616 8.505496 8.704449 8.434032 9.385371 30 C 4.983008 7.370014 7.497476 7.048900 7.999376 31 C 8.197663 10.559758 11.156625 10.608429 11.573044 32 H 7.361582 6.749591 5.444201 4.592652 3.649544 33 H 7.420126 7.277078 2.763041 4.940168 4.602357 34 H 3.020363 2.591756 4.487402 2.427918 2.779505 35 H 6.252656 2.667392 4.491046 6.024618 6.344382 36 H 3.734302 5.612573 3.021930 3.326654 4.056544 37 H 2.446133 6.592915 8.083360 5.293961 6.157517 38 H 4.432942 8.168788 9.356856 7.229676 8.159555 39 H 6.777875 9.927486 11.056974 9.500634 10.452828 40 H 7.123310 8.913440 8.831025 9.050154 9.980679 41 H 4.919708 6.873923 6.560272 6.602130 7.520915 42 H 5.273503 6.506830 2.257982 3.352411 3.524453 43 H 4.701518 6.969031 3.831069 2.598253 2.702388 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179793 6.620293 6.150430 0.000000 10 N 15.675321 14.237306 13.681909 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408454 12 C 1.322811 2.200085 1.340435 7.192822 14.600911 13 C 3.609778 2.432694 1.452947 4.913511 12.373337 14 C 4.480029 2.870685 2.438155 3.779273 11.382433 15 C 4.920208 3.733289 3.284912 3.583763 10.937146 16 C 5.540589 4.214384 4.201194 3.987069 11.053243 17 C 6.129963 5.168368 5.137753 4.764528 11.237231 18 C 6.401297 5.841203 5.510319 5.019141 11.067890 19 C 5.660075 5.353068 4.748580 4.984162 11.299030 20 C 4.759451 4.262512 3.534952 4.476934 11.384977 21 C 5.776296 4.330845 3.759664 2.408744 9.954529 22 C 7.082725 5.393571 5.046729 1.301571 8.877423 23 C 9.192674 7.256217 7.183623 2.307076 7.767969 24 C 9.298497 7.566936 7.257406 1.377010 6.865711 25 C 10.624839 8.980266 8.586816 2.459437 5.389942 26 C 11.804055 10.040034 9.744988 3.737115 4.831752 27 C 13.037226 11.342112 10.982280 4.876706 3.509236 28 C 13.209744 11.690757 11.193891 5.074623 2.595204 29 C 12.175857 10.803580 10.209458 4.229436 3.510141 30 C 10.849856 9.430177 8.869389 2.845911 4.832852 31 C 14.567791 13.096803 12.564559 6.476513 1.159869 32 H 2.150799 2.100267 3.131316 8.560900 16.157605 33 H 2.150605 3.228113 2.128866 7.340349 14.523660 34 H 5.852015 4.199268 4.459653 4.091558 11.162744 35 H 7.436400 6.922650 6.593587 5.452653 10.782417 36 H 6.025199 4.877273 4.034290 2.572558 9.729399 37 H 10.053631 8.034613 8.076667 3.349953 7.730828 38 H 11.848677 9.954042 9.787912 4.091137 5.633081 39 H 13.947631 12.179437 11.880914 5.839059 3.491420 40 H 12.490690 11.277787 10.588518 4.862318 3.493120 41 H 10.072690 8.805425 8.150412 2.479540 5.649043 42 H 3.933691 3.307775 2.068831 4.963556 12.162977 43 H 4.155325 2.793124 2.085135 5.137907 12.490932 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056007 3.614080 1.517783 0.000000 15 C 4.654860 4.120620 2.693073 1.573478 0.000000 16 C 5.038203 5.037465 3.893090 2.590238 1.478392 17 C 5.759810 5.733852 4.989421 3.827472 2.450419 18 C 6.331703 5.873819 5.309214 4.374400 2.812932 19 C 5.818033 4.965169 4.518236 3.898672 2.437180 20 C 4.878558 3.906470 3.186190 2.687682 1.468869 21 C 5.475393 4.790907 2.598833 1.468530 1.585098 22 C 6.609713 6.175651 3.886448 2.620481 2.680347 23 C 8.506553 8.407129 6.088696 4.793842 4.887822 24 C 8.795544 8.379668 6.047588 4.835642 4.717440 25 C 10.194084 9.650833 7.331284 6.190363 5.944752 26 C 11.282932 10.868209 8.495773 7.333906 7.184821 27 C 12.573552 12.061112 9.705421 8.585062 8.351757 28 C 12.879491 12.170505 9.899595 8.852742 8.472444 29 C 11.946564 11.104274 8.927305 7.939533 7.458233 30 C 10.582905 9.801031 7.599509 6.570241 6.128355 31 C 14.275230 13.507084 11.260970 10.247774 9.827274 32 H 1.080222 3.136797 4.463228 4.872368 5.422571 33 H 3.150749 1.079561 2.876239 4.063177 4.429507 34 H 5.114306 5.456712 4.160451 2.759037 2.218837 35 H 7.388920 6.923182 6.350475 5.378567 3.808660 36 H 5.948083 4.887852 2.756669 2.177050 2.211846 37 H 9.280631 9.331246 7.031291 5.734902 5.865357 38 H 11.217270 10.980699 8.581502 7.387979 7.381964 39 H 13.426790 12.996853 10.610772 9.476782 9.301047 40 H 12.369681 11.384700 9.321362 8.419802 7.838522 41 H 9.905301 8.995767 6.904454 5.948994 5.399668 42 H 4.146003 2.666483 1.086265 2.176918 2.909631 43 H 3.904386 3.175235 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639431 3.736322 4.063108 3.647044 2.644791 22 C 3.099920 4.140108 4.651109 4.587258 3.859701 23 C 4.749005 5.598093 6.322287 6.625517 6.125571 24 C 4.816313 5.540941 5.958102 6.140064 5.726259 25 C 6.051632 6.590471 6.814179 7.020183 6.768536 26 C 7.167236 7.706618 8.040035 8.342135 8.096225 27 C 8.355310 8.782846 8.981202 9.285567 9.141789 28 C 8.586391 8.895630 8.866498 9.092033 9.055680 29 C 7.689842 7.958165 7.780238 7.903412 7.898036 30 C 6.381968 6.755347 6.677905 6.777839 6.667289 31 C 9.942648 10.175488 10.060815 10.290254 10.328253 32 H 5.565103 6.211138 6.910029 6.552822 5.720084 33 H 5.519515 6.128483 6.022461 4.935690 3.927282 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478509 4.389705 4.380087 3.703763 2.710575 37 H 5.578366 6.372511 7.184024 7.592901 7.136260 38 H 7.267366 7.897196 8.411174 8.766367 8.440121 39 H 9.239939 9.677480 9.946921 10.301746 10.149765 40 H 8.149423 8.314309 7.949719 7.997482 8.087841 41 H 5.790769 6.124648 5.892552 5.867703 5.777378 42 H 4.306613 5.248780 5.273357 4.272654 2.967529 43 H 4.679049 5.877253 6.294618 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612344 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093679 4.721357 3.029046 2.508472 1.400524 27 C 7.279202 5.973948 4.410346 3.779688 2.421918 28 C 7.450846 6.309428 5.209881 4.270527 2.794738 29 C 6.491339 5.521349 4.950594 3.765263 2.421938 30 C 5.131750 4.136492 3.768433 2.486132 1.399973 31 C 8.829008 7.727454 6.621135 5.705848 4.230073 32 H 6.300767 7.323047 9.049689 9.458542 10.885544 33 H 5.007827 6.460112 8.795746 8.607182 9.783355 34 H 2.958764 3.073018 4.309326 4.679892 6.007651 35 H 4.901599 5.297809 6.721004 6.270029 6.935833 36 H 1.085128 2.129157 4.479519 3.911485 4.949069 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288569 4.840785 2.737959 2.738086 2.162528 39 H 8.220288 6.865578 5.071769 4.653483 3.404588 40 H 6.952184 6.157074 5.889963 4.632744 3.404698 41 H 4.482516 3.743050 4.034684 2.678467 2.147337 42 H 2.758339 4.153782 6.486901 6.217226 7.368765 43 H 3.079317 4.114852 6.092301 6.150196 7.438012 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916814 13.233453 13.607438 12.724196 11.350951 33 H 11.054323 12.178775 12.173430 11.038291 9.790391 34 H 6.978876 8.239919 8.644900 7.892721 6.566189 35 H 8.115181 8.935398 8.728465 7.651936 6.682235 36 H 6.252248 7.321427 7.322288 6.251632 4.964241 37 H 2.923187 4.253367 5.283248 5.303821 4.304280 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157154 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610644 9.731585 9.776954 8.708700 7.441649 43 H 8.506162 9.732181 10.013871 9.130712 7.814721 31 32 33 34 35 31 C 0.000000 32 H 15.015941 0.000000 33 H 13.462118 4.166288 0.000000 34 H 10.032571 5.508612 6.080828 0.000000 35 H 9.832835 7.932036 7.018365 4.190829 0.000000 36 H 8.640110 6.871133 4.871146 3.968226 5.152905 37 H 6.623091 9.745344 9.773908 5.012568 7.523092 38 H 4.583197 11.782326 11.260462 6.919309 8.556551 39 H 2.675307 14.049692 13.150995 9.044117 9.888441 40 H 2.676166 13.188653 11.224776 8.475690 7.744218 41 H 4.596527 10.717814 8.918641 6.129730 5.927814 42 H 11.084948 5.195145 2.573225 4.783073 6.261049 43 H 11.377333 4.811188 3.529854 4.756753 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590230 2.280114 0.000000 39 H 8.311045 4.707123 2.454276 0.000000 40 H 6.582399 6.321483 4.956178 4.302434 0.000000 41 H 4.185686 4.775805 4.295743 4.955199 2.475998 42 H 2.492353 7.493155 8.823829 10.686767 8.987145 43 H 3.221963 6.970014 8.510232 10.583718 9.587344 41 42 43 41 H 0.000000 42 H 6.647917 0.000000 43 H 7.215569 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252956 0.0642917 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3157770124 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2816460048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000003 0.000010 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2860 1719. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1953 1830. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001637 -0.000000318 0.000000048 2 9 -0.000000185 -0.000002521 -0.000000199 3 9 -0.000001378 0.000001121 0.000000012 4 8 0.000001465 0.000000450 0.000000159 5 1 0.000001697 0.000000693 0.000000182 6 7 0.000000454 0.000001863 0.000000090 7 7 0.000001257 0.000001451 0.000000264 8 7 0.000000577 0.000001761 0.000000127 9 7 -0.000000009 0.000000006 0.000000116 10 7 -0.000001719 -0.000001520 -0.000000266 11 6 0.000001242 0.000001485 0.000000148 12 6 -0.000000062 0.000002128 0.000000204 13 6 0.000000432 0.000001836 0.000000156 14 6 0.000000835 0.000001288 0.000000099 15 6 -0.000000361 -0.000000201 -0.000000052 16 6 0.000000213 -0.000000913 -0.000000057 17 6 -0.000000465 -0.000001475 -0.000000138 18 6 -0.000001579 -0.000001517 -0.000000213 19 6 -0.000001790 -0.000000407 -0.000000175 20 6 -0.000001117 0.000000287 -0.000000019 21 6 -0.000000102 0.000000587 0.000000106 22 6 0.000000520 0.000000104 0.000000035 23 6 0.000001369 -0.000000682 0.000000057 24 6 0.000000574 -0.000000425 -0.000000024 25 6 0.000000009 -0.000000711 -0.000000052 26 6 0.000000544 -0.000001025 -0.000000048 27 6 0.000000091 -0.000001378 -0.000000147 28 6 -0.000000876 -0.000001087 -0.000000156 29 6 -0.000001368 -0.000000738 -0.000000210 30 6 -0.000000927 -0.000000576 -0.000000125 31 6 -0.000001383 -0.000001270 -0.000000023 32 1 0.000001700 0.000001133 0.000000196 33 1 -0.000000667 0.000002512 0.000000104 34 1 0.000000885 -0.000001038 -0.000000011 35 1 -0.000001968 -0.000002000 -0.000000288 36 1 -0.000000532 0.000001169 -0.000000000 37 1 0.000002009 -0.000001082 0.000000045 38 1 0.000001324 -0.000001091 0.000000019 39 1 0.000000513 -0.000001499 -0.000000054 40 1 -0.000002165 -0.000000669 -0.000000180 41 1 -0.000001361 -0.000000314 -0.000000093 42 1 -0.000000277 0.000002190 0.000000136 43 1 0.000000944 0.000002394 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002521 RMS 0.000001004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000049 Search for a local minimum. Step number 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= 2.55D-11 DEPred=-1.37D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-6.29753127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 -0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11505 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 0.00000 0.00000 2.02659 A27 2.16561 -0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A37 2.03795 0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 -0.00000 0.00000 -0.00000 -0.00000 2.16806 A40 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A41 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 0.00000 0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13129 -0.00000 0.00000 0.00001 0.00001 2.13130 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24875 0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 -0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12271 0.00000 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1.21646 D23 2.27304 0.00000 0.00000 0.00002 0.00002 2.27306 D24 0.12054 0.00000 0.00000 0.00002 0.00002 0.12056 D25 -1.95259 0.00000 0.00000 0.00002 0.00002 -1.95256 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13094 -0.00000 0.00000 -0.00001 -0.00001 -3.13095 D28 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D29 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D30 1.17440 -0.00000 0.00000 0.00001 0.00001 1.17441 D31 -1.31616 0.00000 0.00000 0.00001 0.00001 -1.31615 D32 -2.62173 -0.00000 0.00000 0.00001 0.00001 -2.62172 D33 -2.99869 0.00000 0.00000 0.00001 0.00001 -2.99868 D34 0.79393 0.00000 0.00000 0.00001 0.00001 0.79394 D35 -0.51164 -0.00000 0.00000 0.00001 0.00001 -0.51163 D36 -0.90097 0.00000 0.00000 0.00001 0.00001 -0.90097 D37 2.89165 0.00000 0.00000 0.00001 0.00001 2.89166 D38 1.58608 -0.00000 0.00000 0.00001 0.00001 1.58609 D39 -0.03361 -0.00000 0.00000 -0.00001 -0.00001 -0.03362 D40 -2.58404 -0.00000 0.00000 -0.00001 -0.00001 -2.58405 D41 2.44633 -0.00000 0.00000 -0.00001 -0.00001 2.44632 D42 -0.10411 -0.00000 0.00000 -0.00001 -0.00001 -0.10412 D43 0.07994 -0.00000 0.00000 0.00001 0.00001 0.07995 D44 2.67474 -0.00000 0.00000 0.00000 0.00000 2.67474 D45 -2.39599 0.00000 0.00000 0.00001 0.00001 -2.39599 D46 0.19881 0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88748 0.00000 0.00000 0.00000 0.00000 -2.88748 D48 0.27080 0.00000 0.00000 -0.00000 -0.00000 0.27080 D49 -0.26608 0.00000 0.00000 -0.00000 -0.00000 -0.26608 D50 2.89221 -0.00000 0.00000 -0.00000 -0.00000 2.89221 D51 2.29320 0.00000 0.00000 -0.00000 -0.00000 2.29320 D52 -0.83170 -0.00000 0.00000 -0.00000 -0.00000 -0.83170 D53 0.04287 -0.00000 0.00000 0.00000 0.00000 0.04287 D54 3.07869 -0.00000 0.00000 0.00000 0.00000 3.07869 D55 -2.52965 -0.00000 0.00000 0.00000 0.00000 -2.52965 D56 0.50617 -0.00000 0.00000 0.00000 0.00000 0.50617 D57 1.20082 -0.00000 0.00000 -0.00000 -0.00000 1.20082 D58 -2.04655 -0.00000 0.00000 -0.00000 -0.00000 -2.04655 D59 -0.22920 -0.00000 0.00000 0.00000 0.00000 -0.22920 D60 -2.56898 -0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02780 -0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 -0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 -0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69896 0.00000 0.00000 -0.00000 -0.00000 2.69896 D73 2.78065 -0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06321 -0.00000 0.00000 -0.00006 -0.00006 -0.06327 D76 3.06198 -0.00000 0.00000 -0.00005 -0.00005 3.06193 D77 1.27099 -0.00000 0.00000 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0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 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 0.000067 0.000004 NO Predicted change in Energy=-4.402606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708055 5.250763 7.303187 2 9 0 -1.091593 8.017444 3.885138 3 9 0 3.926315 9.708386 4.030388 4 8 0 3.114442 5.636641 4.849345 5 1 0 3.289058 5.419102 3.912013 6 7 0 5.231361 7.470080 0.931303 7 7 0 4.367652 6.040626 2.442238 8 7 0 4.965569 7.083328 3.067002 9 7 0 2.060511 7.508359 8.471418 10 7 0 -0.517380 9.401917 15.385915 11 6 0 4.551019 6.321901 1.164616 12 6 0 5.469505 7.922552 2.151296 13 6 0 4.957401 7.164371 4.517664 14 6 0 3.556732 6.923839 5.050518 15 6 0 2.444207 8.031709 4.946873 16 6 0 1.085421 7.559531 4.605712 17 6 0 0.142483 8.435585 4.209645 18 6 0 0.383059 9.855001 4.363895 19 6 0 1.672020 10.260673 4.334260 20 6 0 2.684669 9.396683 4.460458 21 6 0 3.107273 7.546339 6.302343 22 6 0 2.326242 6.878738 7.363695 23 6 0 1.051677 5.472465 8.871403 24 6 0 1.337729 6.723960 9.342314 25 6 0 0.940412 7.282705 10.649328 26 6 0 0.404763 6.470878 11.657041 27 6 0 0.025974 7.010880 12.875446 28 6 0 0.185254 8.382413 13.105125 29 6 0 0.725875 9.203148 12.109347 30 6 0 1.099067 8.652049 10.893560 31 6 0 -0.203306 8.946356 14.366544 32 1 0 4.181094 5.675192 0.382438 33 1 0 5.988401 8.832229 2.413376 34 1 0 0.853051 6.506316 4.692635 35 1 0 -0.451591 10.488751 4.658456 36 1 0 3.749304 8.320846 6.709082 37 1 0 0.490831 4.681457 9.347158 38 1 0 0.289820 5.404130 11.500336 39 1 0 -0.386516 6.375179 13.650474 40 1 0 0.849845 10.264921 12.289497 41 1 0 1.518186 9.281367 10.117745 42 1 0 5.348592 8.135721 4.806493 43 1 0 5.602517 6.381468 4.924280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213023 0.000000 3 F 5.958380 5.297148 0.000000 4 O 2.854499 4.928351 4.231894 0.000000 5 H 3.745393 5.093348 4.337979 0.977960 0.000000 6 N 7.611830 7.000321 4.039491 4.816004 4.106542 7 N 5.596979 5.982735 4.021127 2.743703 1.926109 8 N 5.649332 6.183133 2.983134 2.948952 2.508861 9 N 2.566267 5.588281 5.295667 4.211118 5.163575 10 N 9.354952 11.598033 12.197883 11.763789 12.728009 11 C 6.849221 6.489620 4.480087 4.013796 3.155278 12 C 6.915847 6.786988 3.016889 4.248667 3.757890 13 C 4.688207 6.141510 2.787936 2.416706 2.489206 14 C 3.360253 4.915384 2.988471 1.375851 1.905801 15 C 3.718574 3.691797 2.418230 2.488990 2.934352 16 C 3.604782 2.338439 3.608220 2.806028 3.149392 17 C 4.707877 1.342792 3.996190 4.132293 4.369060 18 C 5.620859 2.404251 3.561935 5.048829 5.322239 19 C 5.823660 3.587666 2.340769 4.871095 5.121905 20 C 5.120892 4.061213 1.350482 3.804452 4.060447 21 C 2.868653 4.867781 3.241459 2.399624 3.204974 22 C 1.742446 5.007855 4.655973 2.913077 3.869323 23 C 1.714434 5.994444 7.045707 4.523152 5.440981 24 C 2.542733 6.111913 6.619980 4.952347 5.915954 25 C 3.989325 7.100926 7.655711 6.409035 7.374318 26 C 4.705666 8.064330 9.002701 7.374485 8.331318 27 C 6.080911 9.115249 10.036147 8.708930 9.670812 28 C 6.766730 9.315133 9.904776 9.180267 10.145350 29 C 6.299619 8.505686 8.704462 8.434029 9.385372 30 C 4.983010 7.370190 7.497487 7.048898 7.999376 31 C 8.197665 10.559915 11.156638 10.608427 11.573044 32 H 7.361578 6.749539 5.444181 4.592657 3.649549 33 H 7.420143 7.277106 2.763074 4.940179 4.602370 34 H 3.020336 2.591755 4.487402 2.427918 2.779485 35 H 6.252614 2.667393 4.491046 6.024616 6.344365 36 H 3.734309 5.612575 3.021920 3.326654 4.056543 37 H 2.446132 6.592915 8.083353 5.293962 6.157515 38 H 4.432941 8.168779 9.356861 7.229677 8.159553 39 H 6.777875 9.927535 11.056981 9.500632 10.452825 40 H 7.123313 8.913674 8.831041 9.050151 9.980679 41 H 4.919711 6.874143 6.560286 6.602128 7.520917 42 H 5.273516 6.506832 2.257983 3.352411 3.524457 43 H 4.701545 6.969027 3.831068 2.598248 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179798 6.620284 6.150425 0.000000 10 N 15.675326 14.237296 13.681893 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408456 12 C 1.322811 2.200085 1.340435 7.192825 14.600906 13 C 3.609779 2.432695 1.452947 4.913499 12.373307 14 C 4.480034 2.870677 2.438154 3.779272 11.382429 15 C 4.920209 3.733263 3.284906 3.583788 10.937187 16 C 5.540587 4.214349 4.201185 3.987117 11.053331 17 C 6.129960 5.168328 5.137742 4.764587 11.237359 18 C 6.401294 5.841165 5.510309 5.019195 11.068017 19 C 5.660074 5.353034 4.748571 4.984199 11.299116 20 C 4.759452 4.262484 3.534945 4.476957 11.385023 21 C 5.776299 4.330835 3.759663 2.408743 9.954525 22 C 7.082731 5.393564 5.046729 1.301571 8.877423 23 C 9.192682 7.256215 7.183627 2.307075 7.767973 24 C 9.298504 7.566930 7.257404 1.377009 6.865712 25 C 10.624846 8.980259 8.586810 2.459437 5.389943 26 C 11.804063 10.040030 9.744989 3.737119 4.831753 27 C 13.037234 11.342107 10.982277 4.876708 3.509237 28 C 13.209750 11.690748 11.193880 5.074623 2.595205 29 C 12.175862 10.803568 10.209439 4.229431 3.510141 30 C 10.849861 9.430166 8.869371 2.845905 4.832852 31 C 14.567797 13.096793 12.564545 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560898 16.157614 33 H 2.150605 3.228112 2.128866 7.340356 14.523654 34 H 5.852013 4.199235 4.459645 4.091608 11.162833 35 H 7.436396 6.922611 6.593577 5.452712 10.782575 36 H 6.025200 4.877265 4.034290 2.572545 9.729375 37 H 10.053639 8.034613 8.076671 3.349953 7.730836 38 H 11.848689 9.954044 9.787924 4.091145 5.633081 39 H 13.947640 12.179433 11.880916 5.839063 3.491421 40 H 12.490692 11.277772 10.588490 4.862311 3.493120 41 H 10.072694 8.805412 8.150387 2.479529 5.649042 42 H 3.933690 3.307774 2.068832 4.963541 12.162938 43 H 4.155322 2.793134 2.085135 5.137887 12.490879 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614086 1.517783 0.000000 15 C 4.654843 4.120630 2.693073 1.573477 0.000000 16 C 5.038178 5.037473 3.893089 2.590239 1.478392 17 C 5.759779 5.733861 4.989419 3.827471 2.450419 18 C 6.331672 5.873830 5.309213 4.374398 2.812933 19 C 5.818007 4.965181 4.518235 3.898670 2.437181 20 C 4.878537 3.906482 3.186189 2.687680 1.468870 21 C 5.475389 4.790914 2.598836 1.468531 1.585099 22 C 6.609711 6.175658 3.886448 2.620482 2.680352 23 C 8.506556 8.407137 6.088700 4.793844 4.887821 24 C 8.795546 8.379674 6.047581 4.835642 4.717457 25 C 10.194085 9.650835 7.331269 6.190362 5.944778 26 C 11.282935 10.868217 8.495772 7.333909 7.184836 27 C 12.573554 12.061118 9.705413 8.585064 8.351779 28 C 12.879494 12.170503 9.899570 8.852739 8.472481 29 C 11.946566 11.104266 8.927266 7.939525 7.458282 30 C 10.582907 9.801024 7.599472 6.570233 6.128402 31 C 14.275232 13.507081 11.260941 10.247770 9.827314 32 H 1.080222 3.136796 4.463228 4.872363 5.422547 33 H 3.150749 1.079561 2.876238 4.063187 4.429532 34 H 5.114283 5.456718 4.160450 2.759039 2.218837 35 H 7.388888 6.923193 6.350474 5.378565 3.808660 36 H 5.948078 4.887856 2.756673 2.177050 2.211845 37 H 9.280634 9.331254 7.031296 5.734905 5.865353 38 H 11.217273 10.980716 8.581519 7.387988 7.381966 39 H 13.426792 12.996862 10.610772 9.476786 9.301062 40 H 12.369683 11.384685 9.321310 8.419791 7.838581 41 H 9.905303 8.995755 6.904403 5.948983 5.399729 42 H 4.146002 2.666483 1.086265 2.176918 2.909635 43 H 3.904391 3.175228 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639435 3.736325 4.063108 3.647042 2.644789 22 C 3.099934 4.140122 4.651119 4.587262 3.859703 23 C 4.749010 5.598097 6.322285 6.625513 6.125568 24 C 4.816351 5.540990 5.958143 6.140090 5.726274 25 C 6.051690 6.590549 6.814251 7.020230 6.768563 26 C 7.167266 7.706657 8.040070 8.342159 8.096240 27 C 8.355354 8.782907 8.981260 9.285606 9.141812 28 C 8.586469 8.895741 8.866608 9.092107 9.055721 29 C 7.689947 7.958316 7.780389 7.903514 7.898090 30 C 6.382070 6.755489 6.678045 6.777932 6.667339 31 C 9.942733 10.175610 10.060936 10.290335 10.328297 32 H 5.565067 6.211092 6.909984 6.552785 5.720056 33 H 5.519539 6.128513 6.022495 4.935726 3.927314 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389705 4.380084 3.703757 2.710568 37 H 5.578365 6.372507 7.184015 7.592891 7.136253 38 H 7.267364 7.897189 8.411167 8.766364 8.440122 39 H 9.239968 9.677518 9.946957 10.301771 10.149781 40 H 8.149551 8.314495 7.949911 7.997611 8.087908 41 H 5.790899 6.124831 5.892738 5.867828 5.777445 42 H 4.306616 5.248783 5.273361 4.272658 2.967533 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093683 4.721361 3.029044 2.508473 1.400524 27 C 7.279204 5.973951 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794738 29 C 6.491331 5.521347 4.950598 3.765263 2.421938 30 C 5.131741 4.136489 3.768437 2.486132 1.399973 31 C 8.829005 7.727454 6.621138 5.705849 4.230074 32 H 6.300758 7.323043 9.049689 9.458542 10.885547 33 H 5.007841 6.460124 8.795759 8.607191 9.783360 34 H 2.958771 3.073037 4.309339 4.679936 6.007712 35 H 4.901599 5.297818 6.721001 6.270075 6.935917 36 H 1.085128 2.129155 4.479520 3.911477 4.949055 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288580 4.840793 2.737953 2.738087 2.162528 39 H 8.220293 6.865582 5.071766 4.653484 3.404588 40 H 6.952172 6.157070 5.889969 4.632744 3.404698 41 H 4.482501 3.743043 4.034691 2.678468 2.147337 42 H 2.758341 4.153780 6.486902 6.217215 7.368745 43 H 3.079321 4.114851 6.092307 6.150182 7.437985 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916815 13.233455 13.607445 12.724206 11.350959 33 H 11.054336 12.178783 12.173428 11.038280 9.790382 34 H 6.978909 8.239966 8.644980 7.892826 6.566291 35 H 8.115222 8.935467 8.728599 7.652122 6.682405 36 H 6.252250 7.321424 7.322268 6.251595 4.964203 37 H 2.923182 4.253366 5.283254 5.303831 4.304290 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610642 9.731574 9.776922 8.708650 7.441603 43 H 8.506157 9.732165 10.013827 9.130646 7.814660 31 32 33 34 35 31 C 0.000000 32 H 15.015948 0.000000 33 H 13.462113 4.166288 0.000000 34 H 10.032657 5.508579 6.080848 0.000000 35 H 9.832985 7.931989 7.018400 4.190829 0.000000 36 H 8.640087 6.871125 4.871156 3.968232 5.152902 37 H 6.623098 9.745345 9.773920 5.012574 7.523080 38 H 4.583196 11.782323 11.260486 6.919309 8.556540 39 H 2.675308 14.049691 13.151009 9.044148 9.888483 40 H 2.676166 13.188665 11.224755 8.475815 7.744457 41 H 4.596527 10.717826 8.918624 6.129856 5.928038 42 H 11.084912 5.195144 2.573226 4.783076 6.261054 43 H 11.377283 4.811195 3.529842 4.756750 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590249 2.280096 0.000000 39 H 8.311050 4.707118 2.454274 0.000000 40 H 6.582349 6.321496 4.956177 4.302434 0.000000 41 H 4.185627 4.775817 4.295743 4.955198 2.475998 42 H 2.492356 7.493158 8.823848 10.686766 8.987078 43 H 3.221972 6.970023 8.510255 10.583714 9.587258 41 42 43 41 H 0.000000 42 H 6.647851 0.000000 43 H 7.215487 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252939 0.0642913 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3145583529 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2804273734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000015 -0.000025 0.000015 Rot= 1.000000 0.000001 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2253 2162. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001695 -0.000000274 0.000000107 2 9 -0.000000150 -0.000002497 -0.000000204 3 9 -0.000001388 0.000001136 -0.000000016 4 8 0.000001566 0.000000713 0.000000154 5 1 0.000001733 0.000000633 0.000000136 6 7 0.000000322 0.000001912 0.000000320 7 7 0.000001388 0.000001236 0.000000087 8 7 0.000000581 0.000001902 0.000000249 9 7 -0.000000035 -0.000000027 -0.000000146 10 7 -0.000001705 -0.000001511 -0.000000196 11 6 0.000001151 0.000001417 0.000000162 12 6 0.000000053 0.000002218 0.000000013 13 6 0.000000382 0.000001936 0.000000184 14 6 0.000000350 0.000000572 0.000000158 15 6 -0.000000147 0.000000436 0.000000025 16 6 0.000000057 -0.000000880 -0.000000054 17 6 -0.000000437 -0.000001691 -0.000000109 18 6 -0.000001381 -0.000001331 -0.000000180 19 6 -0.000001806 -0.000000563 -0.000000134 20 6 -0.000001308 0.000000181 -0.000000129 21 6 0.000000268 0.000000714 -0.000000048 22 6 0.000000449 0.000000174 0.000000066 23 6 0.000001474 -0.000000743 0.000000052 24 6 0.000000448 -0.000000470 0.000000024 25 6 0.000000041 -0.000000689 -0.000000034 26 6 0.000000550 -0.000001018 -0.000000028 27 6 0.000000132 -0.000001180 -0.000000041 28 6 -0.000000856 -0.000001153 -0.000000135 29 6 -0.000001430 -0.000000798 -0.000000164 30 6 -0.000000979 -0.000000544 -0.000000073 31 6 -0.000001393 -0.000001342 -0.000000259 32 1 0.000001718 0.000001115 0.000000212 33 1 -0.000000666 0.000002551 0.000000161 34 1 0.000000896 -0.000001078 -0.000000012 35 1 -0.000002009 -0.000001996 -0.000000295 36 1 -0.000000522 0.000001083 0.000000077 37 1 0.000001949 -0.000001090 0.000000093 38 1 0.000001378 -0.000001145 0.000000020 39 1 0.000000568 -0.000001497 -0.000000063 40 1 -0.000002230 -0.000000675 -0.000000208 41 1 -0.000001406 -0.000000303 -0.000000133 42 1 -0.000000296 0.000002199 0.000000124 43 1 0.000000995 0.000002367 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002551 RMS 0.000001008 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 0.000000041 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= -2.00D-11 DEPred=-4.40D-11 R= 4.54D-01 Trust test= 4.54D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.31189696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61028 0.38972 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 0.00000 3.29275 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 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0.00000 2.52677 R32 2.79154 0.00000 0.00000 -0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 -0.00000 0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 -0.00000 0.00000 -0.00000 2.78908 R37 2.64661 0.00000 -0.00000 0.00000 -0.00000 2.64661 R38 2.64557 0.00000 -0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 -0.00000 0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 -0.00000 0.00000 -0.00000 2.04836 R43 2.64389 -0.00000 -0.00000 0.00000 0.00000 2.64389 R44 2.71239 -0.00000 -0.00000 0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 -0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 0.00000 2.04719 A1 1.55404 0.00000 -0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79410 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2.11846 A59 2.08780 0.00000 0.00000 -0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 -0.00000 0.00000 2.07693 A61 2.10760 -0.00000 -0.00000 0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 -0.00000 -0.00000 -0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 0.00000 2.07322 A64 2.08874 -0.00000 -0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 -0.00000 -0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 0.00000 2.09669 A68 2.09253 -0.00000 -0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 0.00000 -0.00000 0.00000 -0.00000 2.08875 A71 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 -0.00000 -0.00000 0.00000 -0.00000 2.10763 A74 2.07958 -0.00000 -0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 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D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 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 0.000023 0.000004 NO Predicted change in Energy=-1.525252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708075 5.250753 7.303194 2 9 0 -1.091588 8.017473 3.885162 3 9 0 3.926331 9.708383 4.030398 4 8 0 3.114435 5.636640 4.849338 5 1 0 3.289051 5.419101 3.912006 6 7 0 5.231341 7.470079 0.931295 7 7 0 4.367648 6.040617 2.442231 8 7 0 4.965565 7.083319 3.066995 9 7 0 2.060513 7.508356 8.471416 10 7 0 -0.517408 9.401922 15.385900 11 6 0 4.551006 6.321896 1.164609 12 6 0 5.469490 7.922549 2.151288 13 6 0 4.957402 7.164359 4.517657 14 6 0 3.556733 6.923833 5.050516 15 6 0 2.444216 8.031712 4.946882 16 6 0 1.085425 7.559545 4.605726 17 6 0 0.142491 8.435605 4.209665 18 6 0 0.383078 9.855020 4.363917 19 6 0 1.672041 10.260684 4.334278 20 6 0 2.684685 9.396687 4.460471 21 6 0 3.107286 7.546330 6.302345 22 6 0 2.326253 6.878731 7.363697 23 6 0 1.051692 5.472457 8.871407 24 6 0 1.337735 6.723956 9.342314 25 6 0 0.940410 7.282703 10.649324 26 6 0 0.404788 6.470872 11.657048 27 6 0 0.025993 7.010876 12.875450 28 6 0 0.185238 8.382416 13.105115 29 6 0 0.725832 9.203155 12.109326 30 6 0 1.099031 8.652054 10.893542 31 6 0 -0.203329 8.946360 14.366530 32 1 0 4.181079 5.675188 0.382431 33 1 0 5.988384 8.832228 2.413367 34 1 0 0.853048 6.506331 4.692648 35 1 0 -0.451568 10.488775 4.658481 36 1 0 3.749325 8.320831 6.709085 37 1 0 0.490849 4.681448 9.347164 38 1 0 0.289875 5.404119 11.500354 39 1 0 -0.386475 6.375172 13.650487 40 1 0 0.849775 10.264933 12.289465 41 1 0 1.518131 9.281375 10.117719 42 1 0 5.348600 8.135705 4.806487 43 1 0 5.602515 6.381450 4.924268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213041 0.000000 3 F 5.958383 5.297149 0.000000 4 O 2.854499 4.928350 4.231895 0.000000 5 H 3.745395 5.093354 4.337982 0.977960 0.000000 6 N 7.611827 7.000315 4.039492 4.816000 4.106536 7 N 5.596979 5.982748 4.021138 2.743703 1.926108 8 N 5.649329 6.183134 2.983138 2.948951 2.508858 9 N 2.566267 5.588262 5.295662 4.211118 5.163576 10 N 9.354952 11.597989 12.197875 11.763790 12.728010 11 C 6.849221 6.489627 4.480096 4.013794 3.155275 12 C 6.915842 6.786978 3.016885 4.248663 3.757885 13 C 4.688201 6.141510 2.787937 2.416706 2.489204 14 C 3.360252 4.915383 2.988472 1.375851 1.905802 15 C 3.718581 3.691797 2.418229 2.488992 2.934357 16 C 3.604795 2.338439 3.608221 2.806028 3.149399 17 C 4.707893 1.342792 3.996191 4.132292 4.369066 18 C 5.620875 2.404251 3.561935 5.048829 5.322244 19 C 5.823673 3.587666 2.340769 4.871095 5.121910 20 C 5.120899 4.061213 1.350483 3.804452 4.060451 21 C 2.868652 4.867781 3.241458 2.399624 3.204975 22 C 1.742446 5.007851 4.655971 2.913078 3.869325 23 C 1.714434 5.994447 7.045707 4.523152 5.440982 24 C 2.542733 6.111899 6.619977 4.952348 5.915955 25 C 3.989325 7.100901 7.655706 6.409036 7.374319 26 C 4.705666 8.064324 9.002696 7.374486 8.331319 27 C 6.080911 9.115235 10.036141 8.708930 9.670813 28 C 6.766730 9.315095 9.904769 9.180268 10.145351 29 C 6.299618 8.505629 8.704454 8.434030 9.385372 30 C 4.983010 7.370136 7.497480 7.048899 7.999376 31 C 8.197664 10.559873 11.156630 10.608428 11.573045 32 H 7.361580 6.749552 5.444192 4.592655 3.649547 33 H 7.420135 7.277088 2.763059 4.940174 4.602364 34 H 3.020347 2.591756 4.487403 2.427917 2.779492 35 H 6.252634 2.667392 4.491046 6.024617 6.344371 36 H 3.734306 5.612576 3.021920 3.326653 4.056543 37 H 2.446132 6.592923 8.083354 5.293962 6.157517 38 H 4.432942 8.168795 9.356856 7.229676 8.159554 39 H 6.777875 9.927533 11.056976 9.500633 10.452827 40 H 7.123312 8.913600 8.831032 9.050152 9.980680 41 H 4.919710 6.874070 6.560277 6.602129 7.520917 42 H 5.273511 6.506831 2.257981 3.352411 3.524455 43 H 4.701535 6.969027 3.831068 2.598250 2.702390 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179795 6.620287 6.150426 0.000000 10 N 15.675322 14.237300 13.681897 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408455 12 C 1.322811 2.200085 1.340435 7.192822 14.600905 13 C 3.609779 2.432694 1.452947 4.913503 12.373315 14 C 4.480031 2.870681 2.438154 3.779272 11.382430 15 C 4.920207 3.733273 3.284908 3.583779 10.937175 16 C 5.540584 4.214362 4.201187 3.987101 11.053306 17 C 6.129954 5.168341 5.137743 4.764570 11.237324 18 C 6.401288 5.841177 5.510310 5.019181 11.067984 19 C 5.660069 5.353046 4.748573 4.984189 11.299093 20 C 4.759449 4.262495 3.534948 4.476949 11.385009 21 C 5.776296 4.330839 3.759663 2.408744 9.954526 22 C 7.082728 5.393567 5.046729 1.301571 8.877423 23 C 9.192678 7.256216 7.183625 2.307075 7.767972 24 C 9.298500 7.566933 7.257404 1.377009 6.865711 25 C 10.624842 8.980262 8.586811 2.459437 5.389942 26 C 11.804059 10.040032 9.744987 3.737118 4.831753 27 C 13.037230 11.342109 10.982277 4.876707 3.509237 28 C 13.209746 11.690751 11.193883 5.074623 2.595205 29 C 12.175858 10.803573 10.209445 4.229433 3.510141 30 C 10.849858 9.430171 8.869377 2.845907 4.832852 31 C 14.567793 13.096797 12.564548 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560899 16.157612 33 H 2.150605 3.228113 2.128866 7.340351 14.523652 34 H 5.852011 4.199248 4.459647 4.091591 11.162806 35 H 7.436389 6.922623 6.593578 5.452699 10.782537 36 H 6.025198 4.877268 4.034290 2.572549 9.729382 37 H 10.053635 8.034614 8.076669 3.349953 7.730833 38 H 11.848683 9.954043 9.787918 4.091142 5.633081 39 H 13.947635 12.179435 11.880914 5.839061 3.491421 40 H 12.490690 11.277779 10.588500 4.862314 3.493120 41 H 10.072691 8.805418 8.150396 2.479534 5.649043 42 H 3.933691 3.307774 2.068832 4.963546 12.162949 43 H 4.155324 2.793129 2.085135 5.137894 12.490895 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056005 3.614083 1.517783 0.000000 15 C 4.654849 4.120624 2.693073 1.573478 0.000000 16 C 5.038185 5.037466 3.893089 2.590238 1.478392 17 C 5.759786 5.733852 4.989418 3.827471 2.450419 18 C 6.331679 5.873819 5.309213 4.374399 2.812932 19 C 5.818013 4.965172 4.518236 3.898671 2.437181 20 C 4.878544 3.906475 3.186190 2.687681 1.468869 21 C 5.475390 4.790910 2.598835 1.468530 1.585099 22 C 6.609711 6.175654 3.886448 2.620482 2.680350 23 C 8.506555 8.407133 6.088698 4.793843 4.887822 24 C 8.795545 8.379670 6.047583 4.835642 4.717452 25 C 10.194085 9.650833 7.331273 6.190362 5.944770 26 C 11.282933 10.868212 8.495771 7.333907 7.184832 27 C 12.573553 12.061113 9.705414 8.585062 8.351772 28 C 12.879493 12.170501 9.899578 8.852740 8.472469 29 C 11.946565 11.104267 8.927279 7.939528 7.458265 30 C 10.582906 9.801025 7.599485 6.570236 6.128386 31 C 14.275231 13.507080 11.260949 10.247771 9.827301 32 H 1.080222 3.136796 4.463228 4.872365 5.422556 33 H 3.150749 1.079561 2.876238 4.063182 4.429520 34 H 5.114290 5.456713 4.160450 2.759038 2.218837 35 H 7.388894 6.923182 6.350475 5.378567 3.808660 36 H 5.948079 4.887853 2.756671 2.177050 2.211845 37 H 9.280633 9.331250 7.031293 5.734904 5.865356 38 H 11.217272 10.980708 8.581510 7.387984 7.381967 39 H 13.426791 12.996856 10.610769 9.476783 9.301058 40 H 12.369683 11.384689 9.321328 8.419795 7.838561 41 H 9.905302 8.995758 6.904422 5.948987 5.399708 42 H 4.146002 2.666483 1.086265 2.176918 2.909634 43 H 3.904389 3.175232 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639434 3.736325 4.063110 3.647044 2.644789 22 C 3.099930 4.140119 4.651119 4.587263 3.859702 23 C 4.749011 5.598101 6.322292 6.625518 6.125570 24 C 4.816340 5.540978 5.958135 6.140084 5.726269 25 C 6.051673 6.590528 6.814233 7.020218 6.768554 26 C 7.167260 7.706652 8.040068 8.342156 8.096236 27 C 8.355343 8.782895 8.981251 9.285599 9.141806 28 C 8.586446 8.895711 8.866580 9.092087 9.055708 29 C 7.689913 7.958270 7.780345 7.903483 7.898072 30 C 6.382036 6.755445 6.678003 6.777904 6.667322 31 C 9.942708 10.175577 10.060905 10.290314 10.328283 32 H 5.565079 6.211104 6.909996 6.552796 5.720066 33 H 5.519526 6.128495 6.022475 4.935706 3.927298 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389706 4.380088 3.703761 2.710571 37 H 5.578368 6.372515 7.184025 7.592899 7.136257 38 H 7.267369 7.897201 8.411180 8.766371 8.440123 39 H 9.239964 9.677516 9.946956 10.301769 10.149777 40 H 8.149508 8.314436 7.949852 7.997571 8.087885 41 H 5.790854 6.124770 5.892678 5.867787 5.777422 42 H 4.306615 5.248781 5.273360 4.272657 2.967532 43 H 4.679047 5.877250 6.294617 5.553842 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491334 5.521348 4.950597 3.765263 2.421938 30 C 5.131745 4.136490 3.768436 2.486132 1.399973 31 C 8.829006 7.727454 6.621137 5.705849 4.230073 32 H 6.300761 7.323044 9.049690 9.458542 10.885547 33 H 5.007834 6.460118 8.795752 8.607186 9.783355 34 H 2.958768 3.073030 4.309336 4.679922 6.007692 35 H 4.901602 5.297820 6.721010 6.270068 6.935899 36 H 1.085128 2.129156 4.479519 3.911479 4.949059 37 H 4.931959 3.482944 1.080086 2.211126 2.943510 38 H 6.288575 4.840790 2.737955 2.738087 2.162528 39 H 8.220290 6.865580 5.071768 4.653483 3.404588 40 H 6.952176 6.157072 5.889967 4.632744 3.404698 41 H 4.482507 3.743046 4.034689 2.678467 2.147337 42 H 2.758340 4.153781 6.486901 6.217218 7.368751 43 H 3.079320 4.114851 6.092304 6.150186 7.437993 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916815 13.233455 13.607443 12.724203 11.350956 33 H 11.054328 12.178777 12.173425 11.038281 9.790383 34 H 6.978901 8.239953 8.644955 7.892791 6.566256 35 H 8.115222 8.935459 8.728567 7.652070 6.682356 36 H 6.252248 7.321423 7.322274 6.251608 4.964216 37 H 2.923185 4.253366 5.283252 5.303827 4.304286 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610640 9.731575 9.776931 8.708667 7.441619 43 H 8.506156 9.732167 10.013841 9.130669 7.814681 31 32 33 34 35 31 C 0.000000 32 H 15.015946 0.000000 33 H 13.462111 4.166288 0.000000 34 H 10.032630 5.508590 6.080838 0.000000 35 H 9.832949 7.932001 7.018380 4.190829 0.000000 36 H 8.640094 6.871127 4.871150 3.968229 5.152908 37 H 6.623095 9.745346 9.773914 5.012574 7.523094 38 H 4.583196 11.782325 11.260474 6.919313 8.556558 39 H 2.675308 14.049692 13.151000 9.044142 9.888485 40 H 2.676166 13.188662 11.224760 8.475772 7.744385 41 H 4.596527 10.717822 8.918628 6.129812 5.927968 42 H 11.084922 5.195144 2.573225 4.783075 6.261053 43 H 11.377298 4.811192 3.529848 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590240 2.280103 0.000000 39 H 8.311046 4.707121 2.454275 0.000000 40 H 6.582367 6.321492 4.956177 4.302434 0.000000 41 H 4.185649 4.775813 4.295743 4.955199 2.475998 42 H 2.492355 7.493156 8.823839 10.686763 8.987101 43 H 3.221969 6.970018 8.510243 10.583711 9.587288 41 42 43 41 H 0.000000 42 H 6.647875 0.000000 43 H 7.215517 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252943 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3148748966 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2807439089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000011 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1872 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1953 1830. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001586 -0.000000356 0.000000089 2 9 -0.000000127 -0.000002495 -0.000000185 3 9 -0.000001214 0.000001170 -0.000000079 4 8 0.000001517 0.000000601 0.000000146 5 1 0.000001715 0.000000657 0.000000162 6 7 0.000000476 0.000001967 0.000000086 7 7 0.000001324 0.000001488 0.000000216 8 7 0.000000522 0.000001845 0.000000065 9 7 0.000000018 -0.000000021 0.000000135 10 7 -0.000001680 -0.000001561 -0.000000325 11 6 0.000001147 0.000001289 0.000000240 12 6 0.000000010 0.000002112 0.000000328 13 6 0.000000420 0.000001903 0.000000107 14 6 0.000000571 0.000000895 0.000000069 15 6 -0.000000187 -0.000000069 0.000000091 16 6 0.000000108 -0.000000897 -0.000000049 17 6 -0.000000497 -0.000001586 -0.000000182 18 6 -0.000001452 -0.000001308 -0.000000201 19 6 -0.000002007 -0.000000535 -0.000000177 20 6 -0.000001242 0.000000295 -0.000000011 21 6 0.000000077 0.000000691 -0.000000051 22 6 0.000000469 0.000000164 0.000000082 23 6 0.000001410 -0.000000669 0.000000072 24 6 0.000000519 -0.000000471 -0.000000052 25 6 0.000000022 -0.000000737 -0.000000032 26 6 0.000000562 -0.000001006 -0.000000116 27 6 0.000000057 -0.000001443 -0.000000160 28 6 -0.000000827 -0.000001154 -0.000000273 29 6 -0.000001278 -0.000000672 -0.000000257 30 6 -0.000000937 -0.000000628 -0.000000134 31 6 -0.000001483 -0.000001151 0.000000202 32 1 0.000001706 0.000001121 0.000000170 33 1 -0.000000665 0.000002516 0.000000112 34 1 0.000000901 -0.000001057 -0.000000016 35 1 -0.000001945 -0.000002033 -0.000000279 36 1 -0.000000505 0.000001162 0.000000066 37 1 0.000001973 -0.000001060 0.000000044 38 1 0.000001268 -0.000001081 0.000000000 39 1 0.000000458 -0.000001490 -0.000000052 40 1 -0.000002133 -0.000000667 -0.000000147 41 1 -0.000001331 -0.000000312 -0.000000080 42 1 -0.000000293 0.000002185 0.000000138 43 1 0.000000968 0.000002395 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002516 RMS 0.000001000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000092 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= -1.14D-11 DEPred=-1.53D-11 R= 7.45D-01 Trust test= 7.45D-01 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.17881428D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26913 0.73087 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 -0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 -0.00000 0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 -0.00000 2.55204 R5 1.84808 0.00000 -0.00000 0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 -0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 0.00000 2.45961 R14 2.60217 -0.00000 -0.00000 0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 -0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 -0.00000 0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 -0.00000 0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.52677 0.00000 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D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 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 0.000020 0.000004 NO Predicted change in Energy=-4.102814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708055 5.250762 7.303187 2 9 0 -1.091591 8.017450 3.885135 3 9 0 3.926318 9.708386 4.030392 4 8 0 3.114439 5.636642 4.849344 5 1 0 3.289058 5.419101 3.912012 6 7 0 5.231356 7.470080 0.931303 7 7 0 4.367657 6.040621 2.442238 8 7 0 4.965570 7.083326 3.067003 9 7 0 2.060508 7.508359 8.471417 10 7 0 -0.517377 9.401915 15.385917 11 6 0 4.551021 6.321897 1.164617 12 6 0 5.469499 7.922553 2.151297 13 6 0 4.957401 7.164369 4.517665 14 6 0 3.556731 6.923838 5.050518 15 6 0 2.444208 8.031710 4.946874 16 6 0 1.085421 7.559535 4.605712 17 6 0 0.142485 8.435589 4.209644 18 6 0 0.383063 9.855005 4.363894 19 6 0 1.672024 10.260676 4.334261 20 6 0 2.684672 9.396685 4.460460 21 6 0 3.107274 7.546337 6.302343 22 6 0 2.326241 6.878737 7.363695 23 6 0 1.051676 5.472465 8.871403 24 6 0 1.337727 6.723960 9.342314 25 6 0 0.940410 7.282705 10.649327 26 6 0 0.404768 6.470877 11.657043 27 6 0 0.025980 7.010878 12.875448 28 6 0 0.185254 8.382413 13.105125 29 6 0 0.725868 9.203149 12.109344 30 6 0 1.099059 8.652050 10.893557 31 6 0 -0.203305 8.946355 14.366544 32 1 0 4.181099 5.675186 0.382439 33 1 0 5.988391 8.832233 2.413376 34 1 0 0.853050 6.506319 4.692635 35 1 0 -0.451587 10.488756 4.658453 36 1 0 3.749306 8.320843 6.709083 37 1 0 0.490830 4.681457 9.347158 38 1 0 0.289831 5.404127 11.500340 39 1 0 -0.386503 6.375176 13.650479 40 1 0 0.849832 10.264922 12.289492 41 1 0 1.518173 9.281369 10.117740 42 1 0 5.348592 8.135718 4.806494 43 1 0 5.602515 6.381465 4.924281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213027 0.000000 3 F 5.958380 5.297148 0.000000 4 O 2.854500 4.928350 4.231895 0.000000 5 H 3.745395 5.093350 4.337981 0.977960 0.000000 6 N 7.611828 7.000314 4.039492 4.816002 4.106539 7 N 5.596980 5.982741 4.021133 2.743703 1.926109 8 N 5.649332 6.183132 2.983137 2.948951 2.508859 9 N 2.566267 5.588281 5.295665 4.211118 5.163575 10 N 9.354952 11.598036 12.197880 11.763790 12.728010 11 C 6.849221 6.489621 4.480092 4.013795 3.155276 12 C 6.915845 6.786980 3.016887 4.248665 3.757887 13 C 4.688206 6.141510 2.787937 2.416706 2.489205 14 C 3.360253 4.915384 2.988472 1.375851 1.905801 15 C 3.718575 3.691797 2.418230 2.488991 2.934355 16 C 3.604785 2.338439 3.608220 2.806028 3.149395 17 C 4.707880 1.342792 3.996191 4.132292 4.369062 18 C 5.620863 2.404251 3.561935 5.048829 5.322241 19 C 5.823663 3.587666 2.340769 4.871095 5.121908 20 C 5.120893 4.061212 1.350482 3.804452 4.060449 21 C 2.868653 4.867782 3.241458 2.399624 3.204975 22 C 1.742446 5.007856 4.655971 2.913077 3.869324 23 C 1.714434 5.994448 7.045707 4.523152 5.440982 24 C 2.542733 6.111915 6.619978 4.952347 5.915955 25 C 3.989325 7.100927 7.655709 6.409035 7.374319 26 C 4.705666 8.064337 9.002699 7.374486 8.331319 27 C 6.080911 9.115255 10.036145 8.708930 9.670813 28 C 6.766730 9.315135 9.904774 9.180267 10.145351 29 C 6.299618 8.505683 8.704459 8.434030 9.385373 30 C 4.983010 7.370186 7.497485 7.048898 7.999377 31 C 8.197665 10.559917 11.156636 10.608428 11.573045 32 H 7.361579 6.749543 5.444188 4.592656 3.649548 33 H 7.420139 7.277094 2.763066 4.940176 4.602367 34 H 3.020338 2.591755 4.487402 2.427917 2.779488 35 H 6.252619 2.667392 4.491046 6.024616 6.344368 36 H 3.734309 5.612576 3.021919 3.326653 4.056543 37 H 2.446132 6.592920 8.083353 5.293963 6.157517 38 H 4.432941 8.168790 9.356859 7.229677 8.159553 39 H 6.777875 9.927545 11.056979 9.500632 10.452826 40 H 7.123313 8.913668 8.831038 9.050151 9.980681 41 H 4.919710 6.874134 6.560283 6.602129 7.520918 42 H 5.273515 6.506831 2.257982 3.352411 3.524456 43 H 4.701543 6.969026 3.831068 2.598249 2.702391 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179796 6.620286 6.150425 0.000000 10 N 15.675324 14.237298 13.681893 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408456 12 C 1.322811 2.200085 1.340435 7.192823 14.600903 13 C 3.609778 2.432694 1.452947 4.913499 12.373306 14 C 4.480032 2.870679 2.438154 3.779272 11.382428 15 C 4.920207 3.733269 3.284907 3.583786 10.937186 16 C 5.540584 4.214356 4.201185 3.987115 11.053331 17 C 6.129955 5.168334 5.137742 4.764586 11.237360 18 C 6.401289 5.841171 5.510309 5.019195 11.068020 19 C 5.660070 5.353041 4.748572 4.984198 11.299117 20 C 4.759449 4.262490 3.534947 4.476955 11.385023 21 C 5.776297 4.330837 3.759663 2.408743 9.954525 22 C 7.082729 5.393566 5.046729 1.301571 8.877423 23 C 9.192680 7.256217 7.183626 2.307075 7.767973 24 C 9.298502 7.566932 7.257403 1.377009 6.865712 25 C 10.624844 8.980261 8.586809 2.459437 5.389943 26 C 11.804061 10.040031 9.744988 3.737119 4.831753 27 C 13.037232 11.342108 10.982276 4.876708 3.509237 28 C 13.209748 11.690750 11.193879 5.074623 2.595205 29 C 12.175859 10.803571 10.209439 4.229431 3.510141 30 C 10.849859 9.430169 8.869371 2.845905 4.832852 31 C 14.567794 13.096795 12.564544 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560899 16.157615 33 H 2.150605 3.228113 2.128866 7.340352 14.523649 34 H 5.852010 4.199241 4.459645 4.091606 11.162832 35 H 7.436391 6.922618 6.593577 5.452713 10.782580 36 H 6.025198 4.877267 4.034290 2.572545 9.729375 37 H 10.053637 8.034614 8.076671 3.349953 7.730835 38 H 11.848686 9.954044 9.787921 4.091144 5.633081 39 H 13.947637 12.179434 11.880914 5.839062 3.491421 40 H 12.490691 11.277775 10.588492 4.862312 3.493120 41 H 10.072692 8.805415 8.150388 2.479530 5.649042 42 H 3.933690 3.307774 2.068832 4.963541 12.162937 43 H 4.155323 2.793131 2.085135 5.137887 12.490878 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614084 1.517783 0.000000 15 C 4.654846 4.120626 2.693073 1.573477 0.000000 16 C 5.038181 5.037468 3.893088 2.590238 1.478392 17 C 5.759781 5.733854 4.989418 3.827471 2.450419 18 C 6.331675 5.873823 5.309213 4.374399 2.812933 19 C 5.818010 4.965175 4.518236 3.898671 2.437181 20 C 4.878541 3.906477 3.186190 2.687681 1.468869 21 C 5.475389 4.790911 2.598835 1.468530 1.585099 22 C 6.609711 6.175655 3.886447 2.620482 2.680352 23 C 8.506556 8.407135 6.088699 4.793844 4.887822 24 C 8.795546 8.379671 6.047580 4.835642 4.717456 25 C 10.194086 9.650833 7.331268 6.190361 5.944778 26 C 11.282934 10.868214 8.495770 7.333908 7.184836 27 C 12.573554 12.061114 9.705411 8.585063 8.351779 28 C 12.879494 12.170500 9.899570 8.852739 8.472480 29 C 11.946567 11.104264 8.927267 7.939525 7.458279 30 C 10.582907 9.801022 7.599474 6.570234 6.128400 31 C 14.275233 13.507078 11.260940 10.247770 9.827313 32 H 1.080222 3.136796 4.463228 4.872364 5.422552 33 H 3.150749 1.079561 2.876238 4.063184 4.429525 34 H 5.114285 5.456714 4.160450 2.759038 2.218837 35 H 7.388890 6.923186 6.350475 5.378566 3.808660 36 H 5.948078 4.887854 2.756672 2.177050 2.211845 37 H 9.280634 9.331252 7.031295 5.734905 5.865354 38 H 11.217273 10.980712 8.581515 7.387987 7.381967 39 H 13.426791 12.996859 10.610769 9.476784 9.301062 40 H 12.369684 11.384684 9.321312 8.419791 7.838578 41 H 9.905304 8.995753 6.904406 5.948984 5.399726 42 H 4.146002 2.666483 1.086265 2.176918 2.909635 43 H 3.904390 3.175230 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348784 1.337110 0.000000 21 C 2.639435 3.736326 4.063109 3.647043 2.644789 22 C 3.099934 4.140123 4.651120 4.587263 3.859703 23 C 4.749012 5.598100 6.322289 6.625516 6.125568 24 C 4.816351 5.540990 5.958145 6.140090 5.726273 25 C 6.051689 6.590549 6.814252 7.020230 6.768562 26 C 7.167268 7.706662 8.040075 8.342161 8.096241 27 C 8.355356 8.782912 8.981265 9.285609 9.141812 28 C 8.586469 8.895742 8.866610 9.092107 9.055720 29 C 7.689944 7.958313 7.780387 7.903512 7.898088 30 C 6.382066 6.755485 6.678042 6.777930 6.667337 31 C 9.942732 10.175612 10.060938 10.290336 10.328296 32 H 5.565072 6.211097 6.909989 6.552791 5.720062 33 H 5.519531 6.128501 6.022482 4.935714 3.927305 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389706 4.380087 3.703759 2.710569 37 H 5.578367 6.372512 7.184020 7.592894 7.136255 38 H 7.267368 7.897197 8.411175 8.766368 8.440123 39 H 9.239971 9.677525 9.946964 10.301775 10.149782 40 H 8.149546 8.314490 7.949906 7.997608 8.087905 41 H 5.790892 6.124823 5.892730 5.867823 5.777441 42 H 4.306615 5.248782 5.273360 4.272658 2.967533 43 H 4.679047 5.877250 6.294617 5.553842 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721360 3.029044 2.508473 1.400524 27 C 7.279203 5.973951 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794738 29 C 6.491331 5.521347 4.950598 3.765263 2.421938 30 C 5.131742 4.136489 3.768437 2.486132 1.399973 31 C 8.829005 7.727454 6.621138 5.705849 4.230074 32 H 6.300760 7.323044 9.049690 9.458543 10.885549 33 H 5.007837 6.460120 8.795755 8.607187 9.783355 34 H 2.958771 3.073036 4.309340 4.679935 6.007711 35 H 4.901601 5.297821 6.721006 6.270079 6.935920 36 H 1.085128 2.129155 4.479519 3.911477 4.949055 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288579 4.840792 2.737953 2.738087 2.162528 39 H 8.220292 6.865581 5.071767 4.653484 3.404588 40 H 6.952173 6.157070 5.889968 4.632744 3.404698 41 H 4.482503 3.743044 4.034691 2.678468 2.147337 42 H 2.758341 4.153780 6.486901 6.217215 7.368745 43 H 3.079320 4.114851 6.092306 6.150182 7.437984 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916816 13.233457 13.607446 12.724207 11.350960 33 H 11.054331 12.178778 12.173423 11.038276 9.790378 34 H 6.978911 8.239967 8.644979 7.892822 6.566286 35 H 8.115230 8.935475 8.728603 7.652121 6.682403 36 H 6.252249 7.321422 7.322268 6.251597 4.964205 37 H 2.923183 4.253366 5.283253 5.303830 4.304289 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610640 9.731572 9.776922 8.708652 7.441604 43 H 8.506154 9.732162 10.013827 9.130648 7.814662 31 32 33 34 35 31 C 0.000000 32 H 15.015950 0.000000 33 H 13.462108 4.166288 0.000000 34 H 10.032656 5.508583 6.080841 0.000000 35 H 9.832989 7.931995 7.018388 4.190829 0.000000 36 H 8.640087 6.871126 4.871152 3.968231 5.152906 37 H 6.623097 9.745346 9.773917 5.012576 7.523087 38 H 4.583196 11.782324 11.260480 6.919313 8.556551 39 H 2.675308 14.049693 13.151003 9.044151 9.888493 40 H 2.676166 13.188667 11.224752 8.475810 7.744453 41 H 4.596527 10.717827 8.918621 6.129849 5.928031 42 H 11.084911 5.195144 2.573225 4.783075 6.261054 43 H 11.377282 4.811194 3.529845 4.756750 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590246 2.280098 0.000000 39 H 8.311048 4.707119 2.454274 0.000000 40 H 6.582352 6.321495 4.956177 4.302434 0.000000 41 H 4.185631 4.775816 4.295743 4.955199 2.475998 42 H 2.492355 7.493157 8.823844 10.686763 8.987081 43 H 3.221970 6.970021 8.510250 10.583710 9.587261 41 42 43 41 H 0.000000 42 H 6.647854 0.000000 43 H 7.215492 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252937 0.0642913 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3144962016 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2803652232 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000003 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2860 1719. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3335 1232. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001679 -0.000000310 0.000000106 2 9 -0.000000110 -0.000002480 -0.000000167 3 9 -0.000001485 0.000001095 -0.000000002 4 8 0.000001527 0.000000616 0.000000110 5 1 0.000001728 0.000000668 0.000000200 6 7 0.000000365 0.000001924 0.000000139 7 7 0.000001381 0.000001366 0.000000166 8 7 0.000000524 0.000001825 0.000000220 9 7 -0.000000025 0.000000014 -0.000000020 10 7 -0.000001729 -0.000001509 -0.000000230 11 6 0.000001197 0.000001430 0.000000211 12 6 0.000000012 0.000002115 0.000000124 13 6 0.000000441 0.000001948 0.000000135 14 6 0.000000463 0.000000698 0.000000080 15 6 -0.000000093 0.000000321 0.000000018 16 6 0.000000107 -0.000000909 -0.000000040 17 6 -0.000000608 -0.000001666 -0.000000173 18 6 -0.000001504 -0.000001369 -0.000000230 19 6 -0.000001686 -0.000000558 -0.000000147 20 6 -0.000001138 0.000000304 -0.000000106 21 6 0.000000118 0.000000678 0.000000058 22 6 0.000000463 0.000000143 0.000000027 23 6 0.000001462 -0.000000685 0.000000048 24 6 0.000000455 -0.000000512 0.000000040 25 6 0.000000050 -0.000000675 -0.000000055 26 6 0.000000602 -0.000001023 -0.000000045 27 6 0.000000131 -0.000001224 -0.000000051 28 6 -0.000000880 -0.000001142 -0.000000169 29 6 -0.000001435 -0.000000765 -0.000000163 30 6 -0.000000992 -0.000000601 -0.000000114 31 6 -0.000001365 -0.000001318 -0.000000159 32 1 0.000001702 0.000001127 0.000000191 33 1 -0.000000671 0.000002548 0.000000141 34 1 0.000000889 -0.000001095 -0.000000008 35 1 -0.000002008 -0.000001988 -0.000000262 36 1 -0.000000504 0.000001122 0.000000063 37 1 0.000001965 -0.000001079 0.000000065 38 1 0.000001350 -0.000001131 0.000000016 39 1 0.000000544 -0.000001498 -0.000000064 40 1 -0.000002212 -0.000000674 -0.000000198 41 1 -0.000001390 -0.000000298 -0.000000124 42 1 -0.000000298 0.000002195 0.000000134 43 1 0.000000976 0.000002372 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002548 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000026 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= 4.64D-11 DEPred=-4.10D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.28062927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80918 0.19082 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 -0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 -0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 -0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 -0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 -0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 0.00000 0.00000 2.77576 R25 2.99540 0.00000 -0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 -0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 -0.00000 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2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 -0.00000 0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 -0.00000 0.00000 -0.00000 2.10230 A63 2.07322 -0.00000 0.00000 -0.00000 0.00000 2.07322 A64 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 0.00000 -0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A68 2.09253 -0.00000 -0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 -0.00000 -0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 -0.00000 -0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 0.00000 -0.00000 0.00000 -0.00000 2.10763 A74 2.07958 0.00000 -0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 0.00000 0.00000 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0.00883 D92 -3.12041 0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13435 -0.00000 -0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 -0.00000 0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 -0.00000 0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 -0.00000 0.00000 0.00000 3.12466 D100 -0.01070 -0.00000 -0.00000 0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 -0.00000 0.00000 0.00000 3.13404 D104 -0.00422 -0.00000 -0.00000 0.00000 0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 D108 -0.00179 -0.00000 -0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.146969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708060 5.250761 7.303189 2 9 0 -1.091591 8.017455 3.885145 3 9 0 3.926320 9.708385 4.030389 4 8 0 3.114439 5.636642 4.849342 5 1 0 3.289056 5.419101 3.912010 6 7 0 5.231354 7.470078 0.931301 7 7 0 4.367655 6.040620 2.442237 8 7 0 4.965569 7.083324 3.067001 9 7 0 2.060510 7.508359 8.471417 10 7 0 -0.517385 9.401916 15.385913 11 6 0 4.551018 6.321896 1.164615 12 6 0 5.469498 7.922551 2.151294 13 6 0 4.957401 7.164367 4.517663 14 6 0 3.556731 6.923837 5.050518 15 6 0 2.444210 8.031711 4.946876 16 6 0 1.085421 7.559537 4.605717 17 6 0 0.142485 8.435593 4.209651 18 6 0 0.383065 9.855009 4.363901 19 6 0 1.672027 10.260677 4.334264 20 6 0 2.684674 9.396685 4.460461 21 6 0 3.107277 7.546337 6.302343 22 6 0 2.326244 6.878736 7.363696 23 6 0 1.051680 5.472463 8.871403 24 6 0 1.337730 6.723959 9.342314 25 6 0 0.940410 7.282704 10.649326 26 6 0 0.404772 6.470876 11.657043 27 6 0 0.025982 7.010878 12.875448 28 6 0 0.185250 8.382413 13.105122 29 6 0 0.725860 9.203150 12.109340 30 6 0 1.099053 8.652051 10.893554 31 6 0 -0.203311 8.946356 14.366541 32 1 0 4.181095 5.675186 0.382437 33 1 0 5.988392 8.832231 2.413373 34 1 0 0.853049 6.506322 4.692639 35 1 0 -0.451583 10.488761 4.658462 36 1 0 3.749311 8.320841 6.709083 37 1 0 0.490835 4.681455 9.347159 38 1 0 0.289839 5.404126 11.500342 39 1 0 -0.386499 6.375175 13.650479 40 1 0 0.849821 10.264924 12.289487 41 1 0 1.518165 9.281370 10.117736 42 1 0 5.348594 8.135716 4.806491 43 1 0 5.602516 6.381463 4.924278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213029 0.000000 3 F 5.958381 5.297148 0.000000 4 O 2.854499 4.928350 4.231894 0.000000 5 H 3.745394 5.093352 4.337980 0.977960 0.000000 6 N 7.611828 7.000318 4.039490 4.816002 4.106538 7 N 5.596979 5.982744 4.021132 2.743703 1.926109 8 N 5.649331 6.183134 2.983136 2.948951 2.508859 9 N 2.566267 5.588275 5.295667 4.211118 5.163576 10 N 9.354952 11.598022 12.197883 11.763790 12.728010 11 C 6.849221 6.489625 4.480091 4.013795 3.155276 12 C 6.915844 6.786983 3.016886 4.248665 3.757887 13 C 4.688204 6.141510 2.787937 2.416706 2.489205 14 C 3.360252 4.915384 2.988472 1.375851 1.905801 15 C 3.718576 3.691797 2.418230 2.488991 2.934356 16 C 3.604786 2.338439 3.608220 2.806028 3.149397 17 C 4.707882 1.342792 3.996190 4.132292 4.369064 18 C 5.620865 2.404252 3.561935 5.048829 5.322242 19 C 5.823665 3.587666 2.340769 4.871094 5.121908 20 C 5.120895 4.061213 1.350482 3.804452 4.060449 21 C 2.868653 4.867781 3.241460 2.399624 3.204975 22 C 1.742446 5.007854 4.655973 2.913078 3.869324 23 C 1.714434 5.994445 7.045708 4.523152 5.440981 24 C 2.542733 6.111908 6.619980 4.952347 5.915955 25 C 3.989325 7.100918 7.655711 6.409035 7.374319 26 C 4.705666 8.064330 9.002701 7.374485 8.331318 27 C 6.080911 9.115247 10.036147 8.708930 9.670813 28 C 6.766730 9.315123 9.904776 9.180267 10.145351 29 C 6.299618 8.505669 8.704462 8.434030 9.385372 30 C 4.983010 7.370172 7.497487 7.048898 7.999377 31 C 8.197665 10.559904 11.156638 10.608428 11.573045 32 H 7.361579 6.749548 5.444186 4.592656 3.649548 33 H 7.420139 7.277096 2.763065 4.940176 4.602366 34 H 3.020338 2.591756 4.487402 2.427917 2.779489 35 H 6.252621 2.667393 4.491046 6.024617 6.344369 36 H 3.734308 5.612576 3.021922 3.326654 4.056543 37 H 2.446132 6.592918 8.083355 5.293962 6.157516 38 H 4.432941 8.168786 9.356860 7.229676 8.159553 39 H 6.777875 9.927537 11.056981 9.500632 10.452826 40 H 7.123312 8.913651 8.831041 9.050152 9.980681 41 H 4.919710 6.874119 6.560286 6.602129 7.520918 42 H 5.273514 6.506831 2.257983 3.352411 3.524456 43 H 4.701541 6.969027 3.831068 2.598250 2.702392 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179796 6.620286 6.150425 0.000000 10 N 15.675325 14.237299 13.681895 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408457 12 C 1.322811 2.200085 1.340435 7.192824 14.600905 13 C 3.609779 2.432694 1.452947 4.913500 12.373309 14 C 4.480032 2.870679 2.438154 3.779272 11.382429 15 C 4.920209 3.733270 3.284908 3.583784 10.937184 16 C 5.540586 4.214358 4.201186 3.987111 11.053324 17 C 6.129958 5.168337 5.137744 4.764581 11.237350 18 C 6.401292 5.841173 5.510310 5.019191 11.068010 19 C 5.660071 5.353042 4.748572 4.984196 11.299112 20 C 4.759450 4.262491 3.534947 4.476955 11.385021 21 C 5.776298 4.330838 3.759663 2.408743 9.954526 22 C 7.082729 5.393566 5.046729 1.301571 8.877423 23 C 9.192680 7.256216 7.183626 2.307075 7.767973 24 C 9.298502 7.566932 7.257404 1.377009 6.865712 25 C 10.624845 8.980261 8.586810 2.459437 5.389943 26 C 11.804061 10.040031 9.744988 3.737118 4.831753 27 C 13.037232 11.342108 10.982277 4.876708 3.509237 28 C 13.209748 11.690750 11.193880 5.074623 2.595205 29 C 12.175860 10.803571 10.209441 4.229432 3.510142 30 C 10.849860 9.430169 8.869373 2.845906 4.832852 31 C 14.567795 13.096796 12.564546 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560899 16.157615 33 H 2.150605 3.228113 2.128866 7.340353 14.523652 34 H 5.852012 4.199243 4.459647 4.091601 11.162825 35 H 7.436394 6.922620 6.593579 5.452708 10.782567 36 H 6.025199 4.877267 4.034290 2.572547 9.729378 37 H 10.053637 8.034613 8.076670 3.349953 7.730835 38 H 11.848686 9.954043 9.787921 4.091144 5.633081 39 H 13.947638 12.179434 11.880914 5.839062 3.491421 40 H 12.490692 11.277776 10.588494 4.862312 3.493120 41 H 10.072693 8.805415 8.150390 2.479531 5.649043 42 H 3.933690 3.307774 2.068832 4.963542 12.162941 43 H 4.155323 2.793132 2.085135 5.137888 12.490882 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614084 1.517783 0.000000 15 C 4.654848 4.120627 2.693073 1.573477 0.000000 16 C 5.038184 5.037470 3.893089 2.590238 1.478392 17 C 5.759784 5.733857 4.989419 3.827471 2.450420 18 C 6.331678 5.873825 5.309213 4.374399 2.812933 19 C 5.818011 4.965176 4.518235 3.898670 2.437181 20 C 4.878542 3.906478 3.186189 2.687681 1.468869 21 C 5.475390 4.790912 2.598835 1.468531 1.585098 22 C 6.609712 6.175656 3.886447 2.620482 2.680351 23 C 8.506555 8.407135 6.088699 4.793843 4.887822 24 C 8.795546 8.379672 6.047581 4.835642 4.717455 25 C 10.194086 9.650834 7.331270 6.190362 5.944776 26 C 11.282934 10.868214 8.495771 7.333908 7.184835 27 C 12.573554 12.061115 9.705412 8.585063 8.351777 28 C 12.879494 12.170501 9.899572 8.852739 8.472477 29 C 11.946567 11.104266 8.927269 7.939526 7.458276 30 C 10.582908 9.801024 7.599476 6.570234 6.128397 31 C 14.275233 13.507080 11.260943 10.247770 9.827310 32 H 1.080222 3.136796 4.463228 4.872364 5.422553 33 H 3.150749 1.079561 2.876238 4.063185 4.429525 34 H 5.114288 5.456716 4.160450 2.759038 2.218837 35 H 7.388893 6.923188 6.350475 5.378566 3.808660 36 H 5.948079 4.887854 2.756671 2.177050 2.211845 37 H 9.280634 9.331252 7.031294 5.734904 5.865354 38 H 11.217272 10.980712 8.581515 7.387986 7.381966 39 H 13.426791 12.996859 10.610770 9.476784 9.301061 40 H 12.369685 11.384686 9.321315 8.419792 7.838574 41 H 9.905304 8.995756 6.904409 5.948985 5.399722 42 H 4.146002 2.666483 1.086265 2.176918 2.909634 43 H 3.904390 3.175230 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337109 0.000000 21 C 2.639435 3.736325 4.063109 3.647043 2.644789 22 C 3.099932 4.140121 4.651119 4.587263 3.859703 23 C 4.749010 5.598098 6.322288 6.625515 6.125569 24 C 4.816347 5.540986 5.958142 6.140089 5.726273 25 C 6.051684 6.590543 6.814247 7.020227 6.768561 26 C 7.167264 7.706657 8.040072 8.342160 8.096240 27 C 8.355351 8.782905 8.981260 9.285606 9.141812 28 C 8.586462 8.895733 8.866602 9.092103 9.055718 29 C 7.689936 7.958302 7.780377 7.903506 7.898086 30 C 6.382059 6.755475 6.678033 6.777925 6.667335 31 C 9.942725 10.175602 10.060929 10.290331 10.328295 32 H 5.565075 6.211101 6.909993 6.552792 5.720062 33 H 5.519532 6.128504 6.022484 4.935715 3.927305 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389706 4.380087 3.703760 2.710571 37 H 5.578366 6.372510 7.184019 7.592895 7.136255 38 H 7.267366 7.897194 8.411174 8.766368 8.440123 39 H 9.239967 9.677520 9.946960 10.301773 10.149781 40 H 8.149537 8.314477 7.949894 7.997600 8.087903 41 H 5.790884 6.124810 5.892719 5.867816 5.777439 42 H 4.306615 5.248782 5.273360 4.272657 2.967532 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721360 3.029044 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491332 5.521347 4.950598 3.765263 2.421938 30 C 5.131743 4.136489 3.768437 2.486132 1.399973 31 C 8.829005 7.727454 6.621138 5.705849 4.230074 32 H 6.300760 7.323044 9.049690 9.458543 10.885548 33 H 5.007837 6.460120 8.795755 8.607188 9.783357 34 H 2.958770 3.073034 4.309337 4.679931 6.007705 35 H 4.901600 5.297819 6.721005 6.270074 6.935913 36 H 1.085128 2.129155 4.479519 3.911478 4.949057 37 H 4.931959 3.482944 1.080086 2.211126 2.943510 38 H 6.288578 4.840792 2.737953 2.738087 2.162528 39 H 8.220292 6.865581 5.071767 4.653484 3.404588 40 H 6.952174 6.157070 5.889968 4.632744 3.404698 41 H 4.482504 3.743044 4.034690 2.678468 2.147337 42 H 2.758340 4.153780 6.486901 6.217216 7.368747 43 H 3.079320 4.114850 6.092305 6.150182 7.437986 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916815 13.233456 13.607446 12.724207 11.350960 33 H 11.054331 12.178779 12.173425 11.038279 9.790381 34 H 6.978906 8.239962 8.644972 7.892814 6.566279 35 H 8.115225 8.935468 8.728592 7.652107 6.682390 36 H 6.252249 7.321423 7.322270 6.251600 4.964208 37 H 2.923183 4.253366 5.283253 5.303829 4.304288 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610641 9.731573 9.776924 8.708656 7.441608 43 H 8.506155 9.732163 10.013830 9.130652 7.814666 31 32 33 34 35 31 C 0.000000 32 H 15.015949 0.000000 33 H 13.462111 4.166288 0.000000 34 H 10.032648 5.508586 6.080843 0.000000 35 H 9.832977 7.931998 7.018390 4.190829 0.000000 36 H 8.640090 6.871127 4.871153 3.968231 5.152905 37 H 6.623097 9.745345 9.773917 5.012573 7.523086 38 H 4.583196 11.782324 11.260480 6.919310 8.556549 39 H 2.675308 14.049692 13.151004 9.044146 9.888488 40 H 2.676166 13.188666 11.224756 8.475800 7.744436 41 H 4.596527 10.717827 8.918624 6.129840 5.928015 42 H 11.084915 5.195144 2.573225 4.783075 6.261053 43 H 11.377286 4.811194 3.529845 4.756751 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590245 2.280098 0.000000 39 H 8.311048 4.707119 2.454274 0.000000 40 H 6.582356 6.321494 4.956177 4.302434 0.000000 41 H 4.185635 4.775816 4.295743 4.955199 2.475998 42 H 2.492355 7.493157 8.823844 10.686764 8.987086 43 H 3.221969 6.970020 8.510249 10.583711 9.587267 41 42 43 41 H 0.000000 42 H 6.647859 0.000000 43 H 7.215497 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252939 0.0642913 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3145901370 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2804591573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000001 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2319 1649. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3250 241. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001622 -0.000000298 0.000000084 2 9 -0.000000086 -0.000002489 -0.000000193 3 9 -0.000001507 0.000001103 0.000000076 4 8 0.000001534 0.000000605 0.000000130 5 1 0.000001724 0.000000660 0.000000183 6 7 0.000000398 0.000001884 0.000000156 7 7 0.000001363 0.000001339 0.000000171 8 7 0.000000541 0.000001813 0.000000206 9 7 0.000000012 0.000000005 0.000000004 10 7 -0.000001690 -0.000001518 -0.000000232 11 6 0.000001213 0.000001469 0.000000209 12 6 -0.000000032 0.000002152 0.000000094 13 6 0.000000422 0.000001930 0.000000149 14 6 0.000000501 0.000000751 0.000000098 15 6 -0.000000158 0.000000331 -0.000000007 16 6 0.000000134 -0.000000920 -0.000000024 17 6 -0.000000614 -0.000001629 -0.000000188 18 6 -0.000001483 -0.000001421 -0.000000220 19 6 -0.000001673 -0.000000550 -0.000000145 20 6 -0.000001149 0.000000294 -0.000000153 21 6 0.000000104 0.000000653 0.000000119 22 6 0.000000482 0.000000123 -0.000000004 23 6 0.000001456 -0.000000672 0.000000026 24 6 0.000000456 -0.000000503 0.000000054 25 6 0.000000029 -0.000000662 -0.000000063 26 6 0.000000547 -0.000001003 -0.000000069 27 6 0.000000090 -0.000001245 -0.000000078 28 6 -0.000000859 -0.000001148 -0.000000181 29 6 -0.000001375 -0.000000764 -0.000000154 30 6 -0.000000952 -0.000000624 -0.000000106 31 6 -0.000001400 -0.000001295 -0.000000109 32 1 0.000001719 0.000001121 0.000000198 33 1 -0.000000675 0.000002554 0.000000141 34 1 0.000000889 -0.000001089 -0.000000016 35 1 -0.000002014 -0.000001973 -0.000000284 36 1 -0.000000525 0.000001128 0.000000045 37 1 0.000001970 -0.000001084 0.000000062 38 1 0.000001315 -0.000001121 0.000000007 39 1 0.000000516 -0.000001491 -0.000000067 40 1 -0.000002168 -0.000000680 -0.000000177 41 1 -0.000001359 -0.000000303 -0.000000111 42 1 -0.000000299 0.000002199 0.000000133 43 1 0.000000980 0.000002367 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002554 RMS 0.000001002 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 0.000000054 Search for a local minimum. Step number 183 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -4.41D-11 DEPred=-2.15D-12 R= 2.05D+01 Trust test= 2.05D+01 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-7.45311487D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685451D-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 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29274 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78909 R37 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64390 0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27741 -0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 0.00000 0.00000 0.00000 0.00000 1.87610 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 -0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 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2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 -0.00000 0.00000 0.00001 0.00001 2.13131 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 -0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 -0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 -0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D4 3.12272 0.00000 0.00000 0.00000 0.00000 3.12272 D5 -0.84999 0.00000 0.00000 -0.00001 -0.00001 -0.84999 D6 1.68291 -0.00000 0.00000 -0.00001 -0.00001 1.68290 D7 2.90550 0.00000 0.00000 -0.00001 -0.00001 2.90549 D8 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D9 3.13431 0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D11 -3.13171 0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D13 3.11875 0.00000 0.00000 -0.00000 -0.00000 3.11875 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 -0.00000 0.00000 -0.00000 -0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D17 3.13467 -0.00000 0.00000 -0.00000 -0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D19 0.01826 -0.00000 0.00000 0.00000 0.00000 0.01826 D20 -0.84111 -0.00000 0.00000 0.00000 0.00000 -0.84110 D21 -2.99360 -0.00000 0.00000 0.00000 0.00000 -2.99360 D22 1.21646 -0.00000 0.00000 0.00000 0.00000 1.21646 D23 2.27305 -0.00000 0.00000 -0.00000 -0.00000 2.27305 D24 0.12055 -0.00000 0.00000 0.00000 0.00000 0.12055 D25 -1.95257 -0.00000 0.00000 -0.00000 -0.00000 -1.95257 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13095 -0.00000 0.00000 -0.00000 -0.00000 -3.13095 D28 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D29 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D30 1.17441 -0.00000 0.00000 0.00000 0.00000 1.17441 D31 -1.31616 -0.00000 0.00000 0.00001 0.00001 -1.31615 D32 -2.62173 -0.00000 0.00000 0.00000 0.00000 -2.62172 D33 -2.99869 -0.00000 0.00000 0.00000 0.00000 -2.99868 D34 0.79394 -0.00000 0.00000 0.00001 0.00001 0.79394 D35 -0.51163 -0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 -0.00000 0.00000 0.00000 0.00000 -0.90096 D37 2.89166 -0.00000 0.00000 0.00001 0.00001 2.89166 D38 1.58609 -0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03362 0.00000 0.00000 -0.00001 -0.00001 -0.03362 D40 -2.58405 0.00000 0.00000 -0.00001 -0.00001 -2.58405 D41 2.44632 0.00000 0.00000 -0.00001 -0.00001 2.44631 D42 -0.10411 0.00000 0.00000 -0.00001 -0.00001 -0.10412 D43 0.07995 -0.00000 0.00000 0.00001 0.00001 0.07996 D44 2.67474 -0.00000 0.00000 0.00000 0.00000 2.67475 D45 -2.39599 -0.00000 0.00000 0.00001 0.00001 -2.39598 D46 0.19881 -0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88748 0.00000 0.00000 0.00001 0.00001 -2.88747 D48 0.27080 -0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26608 0.00000 0.00000 0.00000 0.00000 -0.26607 D50 2.89221 -0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 0.00000 0.00000 0.00000 0.00000 2.29320 D52 -0.83170 0.00000 0.00000 0.00000 0.00000 -0.83170 D53 0.04287 -0.00000 0.00000 -0.00001 -0.00001 0.04286 D54 3.07869 -0.00000 0.00000 -0.00000 -0.00000 3.07868 D55 -2.52965 -0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 -0.00000 0.00000 -0.00000 -0.00000 0.50617 D57 1.20081 -0.00000 0.00000 -0.00001 -0.00001 1.20080 D58 -2.04655 -0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22920 -0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 -0.00000 0.00000 -0.00000 -0.00000 -2.56899 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69896 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 -0.00000 0.00000 0.00000 0.00000 2.78066 D74 -0.25188 -0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06326 -0.00000 0.00000 -0.00006 -0.00006 -0.06332 D76 3.06193 -0.00000 0.00000 -0.00005 -0.00005 3.06188 D77 1.27094 -0.00000 0.00000 -0.00005 -0.00005 1.27089 D78 -1.88705 -0.00000 0.00000 -0.00005 -0.00005 -1.88710 D79 -2.67955 -0.00000 0.00000 -0.00005 -0.00005 -2.67960 D80 0.44564 -0.00000 0.00000 -0.00005 -0.00005 0.44560 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00001 0.00001 3.13963 D83 -3.12179 -0.00000 0.00000 -0.00001 -0.00001 -3.12180 D84 0.00988 0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95347 -0.00000 0.00000 -0.00004 -0.00004 -2.95352 D86 0.18852 -0.00000 0.00000 -0.00005 -0.00005 0.18848 D87 0.19846 -0.00000 0.00000 -0.00005 -0.00005 0.19841 D88 -2.94273 -0.00000 0.00000 -0.00005 -0.00005 -2.94278 D89 -3.13236 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02158 -0.00000 0.00000 -0.00001 -0.00001 0.02158 D91 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12042 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-4.042869D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707987 5.250793 7.303166 2 9 0 -1.091591 8.017380 3.885032 3 9 0 3.926288 9.708398 4.030394 4 8 0 3.114451 5.636648 4.849360 5 1 0 3.289081 5.419102 3.912032 6 7 0 5.231394 7.470083 0.931330 7 7 0 4.367690 6.040627 2.442266 8 7 0 4.965584 7.083343 3.067030 9 7 0 2.060488 7.508370 8.471420 10 7 0 -0.517272 9.401890 15.385975 11 6 0 4.551067 6.321896 1.164644 12 6 0 5.469516 7.922569 2.151323 13 6 0 4.957395 7.164397 4.517691 14 6 0 3.556721 6.923853 5.050527 15 6 0 2.444182 8.031707 4.946852 16 6 0 1.085410 7.559507 4.605665 17 6 0 0.142470 8.435543 4.209565 18 6 0 0.383022 9.854964 4.363806 19 6 0 1.671978 10.260656 4.334199 20 6 0 2.684636 9.396681 4.460432 21 6 0 3.107234 7.546359 6.302337 22 6 0 2.326202 6.878756 7.363688 23 6 0 1.051622 5.472489 8.871388 24 6 0 1.337700 6.723973 9.342313 25 6 0 0.940407 7.282709 10.649337 26 6 0 0.404712 6.470889 11.657031 27 6 0 0.025951 7.010882 12.875448 28 6 0 0.185306 8.382401 13.105160 29 6 0 0.725972 9.203130 12.109401 30 6 0 1.099135 8.652039 10.893602 31 6 0 -0.203224 8.946335 14.366592 32 1 0 4.181162 5.675175 0.382466 33 1 0 5.988395 8.832256 2.413402 34 1 0 0.853053 6.506289 4.692591 35 1 0 -0.451645 10.488705 4.658338 36 1 0 3.749246 8.320880 6.709078 37 1 0 0.490770 4.681483 9.347139 38 1 0 0.289709 5.404150 11.500301 39 1 0 -0.386575 6.375185 13.650461 40 1 0 0.849999 10.264892 12.289576 41 1 0 1.518289 9.281353 10.117802 42 1 0 5.348571 8.135754 4.806517 43 1 0 5.602514 6.381504 4.924322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212992 0.000000 3 F 5.958368 5.297149 0.000000 4 O 2.854503 4.928347 4.231895 0.000000 5 H 3.745394 5.093336 4.337984 0.977960 0.000000 6 N 7.611829 7.000288 4.039498 4.816004 4.106542 7 N 5.596982 5.982715 4.021135 2.743704 1.926111 8 N 5.649339 6.183116 2.983140 2.948952 2.508862 9 N 2.566267 5.588350 5.295664 4.211116 5.163574 10 N 9.354954 11.598207 12.197885 11.763788 12.728012 11 C 6.849220 6.489590 4.480097 4.013797 3.155279 12 C 6.915849 6.786962 3.016893 4.248667 3.757890 13 C 4.688220 6.141504 2.787935 2.416706 2.489207 14 C 3.360258 4.915383 2.988468 1.375852 1.905801 15 C 3.718559 3.691797 2.418229 2.488990 2.934350 16 C 3.604757 2.338439 3.608221 2.806026 3.149385 17 C 4.707849 1.342792 3.996191 4.132290 4.369051 18 C 5.620833 2.404251 3.561935 5.048827 5.322232 19 C 5.823640 3.587667 2.340769 4.871095 5.121903 20 C 5.120876 4.061212 1.350482 3.804452 4.060447 21 C 2.868653 4.867788 3.241449 2.399623 3.204973 22 C 1.742446 5.007876 4.655964 2.913076 3.869323 23 C 1.714434 5.994463 7.045698 4.523154 5.440982 24 C 2.542733 6.111978 6.619975 4.952347 5.915955 25 C 3.989326 7.101027 7.655708 6.409034 7.374319 26 C 4.705667 8.064399 9.002698 7.374485 8.331318 27 C 6.080912 9.115346 10.036145 8.708929 9.670812 28 C 6.766732 9.315282 9.904777 9.180266 10.145352 29 C 6.299620 8.505868 8.704464 8.434028 9.385375 30 C 4.983012 7.370355 7.497488 7.048897 7.999379 31 C 8.197667 10.560079 11.156640 10.608426 11.573046 32 H 7.361575 6.749505 5.444192 4.592657 3.649550 33 H 7.420146 7.277082 2.763073 4.940178 4.602370 34 H 3.020312 2.591755 4.487403 2.427915 2.779475 35 H 6.252587 2.667392 4.491046 6.024615 6.344359 36 H 3.734316 5.612581 3.021904 3.326653 4.056543 37 H 2.446131 6.592927 8.083344 5.293964 6.157517 38 H 4.432941 8.168800 9.356857 7.229677 8.159552 39 H 6.777875 9.927611 11.056979 9.500631 10.452824 40 H 7.123315 8.913891 8.831044 9.050149 9.980684 41 H 4.919713 6.874339 6.560288 6.602128 7.520923 42 H 5.273528 6.506830 2.257978 3.352410 3.524457 43 H 4.701569 6.969021 3.831065 2.598247 2.702392 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186650 1.354645 0.000000 9 N 8.179796 6.620283 6.150420 0.000000 10 N 15.675324 14.237294 13.681877 7.618486 0.000000 11 C 1.354849 1.321006 2.090621 7.810229 15.408461 12 C 1.322811 2.200085 1.340435 7.192820 14.600891 13 C 3.609779 2.432694 1.452947 4.913488 12.373275 14 C 4.480031 2.870677 2.438153 3.779270 11.382423 15 C 4.920202 3.733261 3.284904 3.583808 10.937225 16 C 5.540570 4.214339 4.201176 3.987162 11.053418 17 C 6.129933 5.168312 5.137729 4.764646 11.237491 18 C 6.401270 5.841152 5.510298 5.019252 11.068153 19 C 5.660057 5.353028 4.748565 4.984237 11.299205 20 C 4.759444 4.262483 3.534944 4.476975 11.385066 21 C 5.776296 4.330835 3.759663 2.408742 9.954521 22 C 7.082728 5.393564 5.046728 1.301571 8.877422 23 C 9.192681 7.256218 7.183629 2.307075 7.767976 24 C 9.298503 7.566931 7.257401 1.377009 6.865712 25 C 10.624845 8.980259 8.586803 2.459436 5.389943 26 C 11.804063 10.040031 9.744987 3.737122 4.831754 27 C 13.037233 11.342107 10.982272 4.876710 3.509238 28 C 13.209749 11.690747 11.193867 5.074622 2.595205 29 C 12.175859 10.803566 10.209422 4.229427 3.510141 30 C 10.849859 9.430165 8.869356 2.845900 4.832852 31 C 14.567795 13.096792 12.564530 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157628 33 H 2.150605 3.228112 2.128866 7.340348 14.523630 34 H 5.851996 4.199224 4.459636 4.091652 11.162918 35 H 7.436370 6.922598 6.593567 5.452780 10.782748 36 H 6.025196 4.877265 4.034290 2.572533 9.729352 37 H 10.053638 8.034616 8.076674 3.349953 7.730842 38 H 11.848691 9.954046 9.787929 4.091151 5.633081 39 H 13.947640 12.179433 11.880913 5.839065 3.491422 40 H 12.490690 11.277770 10.588468 4.862306 3.493120 41 H 10.072692 8.805410 8.150367 2.479521 5.649042 42 H 3.933691 3.307774 2.068832 4.963528 12.162900 43 H 4.155324 2.793133 2.085136 5.137867 12.490824 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056003 3.614083 1.517783 0.000000 15 C 4.654838 4.120623 2.693074 1.573477 0.000000 16 C 5.038163 5.037458 3.893086 2.590238 1.478392 17 C 5.759755 5.733840 4.989415 3.827471 2.450419 18 C 6.331651 5.873810 5.309211 4.374398 2.812933 19 C 5.817995 4.965167 4.518235 3.898670 2.437182 20 C 4.878533 3.906474 3.186190 2.687679 1.468869 21 C 5.475386 4.790911 2.598837 1.468531 1.585099 22 C 6.609710 6.175655 3.886447 2.620482 2.680356 23 C 8.506557 8.407137 6.088702 4.793846 4.887822 24 C 8.795547 8.379670 6.047573 4.835642 4.717472 25 C 10.194088 9.650828 7.331254 6.190360 5.944802 26 C 11.282936 10.868215 8.495767 7.333910 7.184851 27 C 12.573556 12.061112 9.705401 8.585063 8.351800 28 C 12.879498 12.170491 9.899545 8.852735 8.472514 29 C 11.946572 11.104250 8.927230 7.939518 7.458323 30 C 10.582912 9.801010 7.599441 6.570227 6.128442 31 C 14.275237 13.507067 11.260912 10.247765 9.827350 32 H 1.080222 3.136796 4.463228 4.872362 5.422542 33 H 3.150749 1.079561 2.876238 4.063184 4.429525 34 H 5.114266 5.456704 4.160447 2.759039 2.218837 35 H 7.388865 6.923173 6.350474 5.378567 3.808661 36 H 5.948076 4.887853 2.756675 2.177049 2.211844 37 H 9.280635 9.331255 7.031300 5.734907 5.865351 38 H 11.217273 10.980720 8.581527 7.387993 7.381971 39 H 13.426793 12.996859 10.610766 9.476786 9.301078 40 H 12.369690 11.384664 9.321265 8.419781 7.838631 41 H 9.905310 8.995737 6.904361 5.948974 5.399779 42 H 4.146002 2.666483 1.086265 2.176917 2.909638 43 H 3.904391 3.175231 1.092908 2.120221 3.563529 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777402 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639439 3.736331 4.063113 3.647044 2.644787 22 C 3.099948 4.140140 4.651135 4.587271 3.859704 23 C 4.749019 5.598110 6.322295 6.625516 6.125565 24 C 4.816389 5.541042 5.958192 6.140119 5.726287 25 C 6.051745 6.590629 6.814329 7.020280 6.768586 26 C 7.167301 7.706710 8.040122 8.342192 8.096256 27 C 8.355403 8.782981 8.981334 9.285654 9.141835 28 C 8.586545 8.895856 8.866724 9.092183 9.055757 29 C 7.690043 7.958459 7.780537 7.903610 7.898137 30 C 6.382160 6.755622 6.678179 6.778020 6.667382 31 C 9.942815 10.175736 10.061065 10.290419 10.328338 32 H 5.565051 6.211067 6.909962 6.552773 5.720052 33 H 5.519526 6.128493 6.022475 4.935710 3.927306 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478514 4.389710 4.380089 3.703758 2.710564 37 H 5.578368 6.372514 7.184019 7.592890 7.136249 38 H 7.267373 7.897205 8.411184 8.766375 8.440126 39 H 9.240005 9.677575 9.947014 10.301808 10.149798 40 H 8.149664 8.314667 7.950091 7.997731 8.087966 41 H 5.791010 6.124993 5.892905 5.867940 5.777500 42 H 4.306616 5.248782 5.273362 4.272660 2.967535 43 H 4.679045 5.877247 6.294616 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612342 2.217216 1.367415 0.000000 25 C 4.864263 3.588746 2.539757 1.475920 0.000000 26 C 6.093685 4.721363 3.029043 2.508473 1.400524 27 C 7.279205 5.973953 4.410346 3.779689 2.421919 28 C 7.450840 6.309428 5.209886 4.270529 2.794739 29 C 6.491324 5.521344 4.950602 3.765264 2.421938 30 C 5.131735 4.136486 3.768441 2.486132 1.399973 31 C 8.829001 7.727454 6.621141 5.705850 4.230074 32 H 6.300756 7.323042 9.049690 9.458546 10.885555 33 H 5.007838 6.460120 8.795757 8.607184 9.783348 34 H 2.958777 3.073054 4.309352 4.679976 6.007768 35 H 4.901607 5.297838 6.721014 6.270134 6.936014 36 H 1.085128 2.129153 4.479519 3.911469 4.949042 37 H 4.931958 3.482944 1.080086 2.211126 2.943513 38 H 6.288587 4.840799 2.737949 2.738089 2.162529 39 H 8.220296 6.865584 5.071765 4.653484 3.404588 40 H 6.952162 6.157066 5.889973 4.632744 3.404698 41 H 4.482491 3.743039 4.034696 2.678468 2.147337 42 H 2.758343 4.153779 6.486903 6.217206 7.368727 43 H 3.079324 4.114850 6.092311 6.150168 7.437958 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453979 1.435336 2.454436 3.720807 32 H 11.916818 13.233461 13.607457 12.724221 11.350973 33 H 11.054332 12.178775 12.173409 11.038254 9.790359 34 H 6.978946 8.240016 8.645056 7.892919 6.566379 35 H 8.115288 8.935561 8.728746 7.652308 6.682572 36 H 6.252249 7.321417 7.322248 6.251563 4.964171 37 H 2.923180 4.253366 5.283259 5.303839 4.304297 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610636 9.731560 9.776891 8.708606 7.441563 43 H 8.506145 9.732142 10.013783 9.130586 7.814606 31 32 33 34 35 31 C 0.000000 32 H 15.015962 0.000000 33 H 13.462092 4.166288 0.000000 34 H 10.032738 5.508560 6.080836 0.000000 35 H 9.833148 7.931964 7.018381 4.190829 0.000000 36 H 8.640065 6.871123 4.871153 3.968236 5.152911 37 H 6.623104 9.745346 9.773920 5.012582 7.523086 38 H 4.583196 11.782322 11.260491 6.919319 8.556562 39 H 2.675308 14.049694 13.151005 9.044185 9.888556 40 H 2.676166 13.188685 11.224722 8.475924 7.744686 41 H 4.596527 10.717844 8.918594 6.129962 5.928245 42 H 11.084877 5.195144 2.573226 4.783076 6.261057 43 H 11.377233 4.811195 3.529845 4.756748 7.320703 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590260 2.280083 0.000000 39 H 8.311049 4.707116 2.454273 0.000000 40 H 6.582308 6.321506 4.956177 4.302434 0.000000 41 H 4.185580 4.775827 4.295744 4.955198 2.475997 42 H 2.492358 7.493161 8.823858 10.686759 8.987021 43 H 3.221977 6.970030 8.510265 10.583701 9.587183 41 42 43 41 H 0.000000 42 H 6.647797 0.000000 43 H 7.215418 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252918 0.0642909 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3131598535 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2790289078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000002 -0.000012 0.000006 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1803 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2462 1711. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001731 -0.000000321 0.000000140 2 9 -0.000000187 -0.000002473 -0.000000201 3 9 -0.000001153 0.000001218 -0.000000176 4 8 0.000001610 0.000000830 0.000000119 5 1 0.000001755 0.000000616 0.000000160 6 7 0.000000309 0.000002022 0.000000322 7 7 0.000001398 0.000001229 0.000000076 8 7 0.000000490 0.000002029 0.000000180 9 7 -0.000000013 0.000000000 -0.000000178 10 7 -0.000001722 -0.000001500 -0.000000160 11 6 0.000001119 0.000001282 0.000000177 12 6 0.000000204 0.000002168 0.000000103 13 6 0.000000419 0.000001997 0.000000208 14 6 0.000000125 0.000000353 0.000000118 15 6 -0.000000120 0.000000295 0.000000137 16 6 0.000000090 -0.000000872 -0.000000024 17 6 -0.000000328 -0.000001779 -0.000000109 18 6 -0.000001417 -0.000001186 -0.000000135 19 6 -0.000002169 -0.000000435 -0.000000201 20 6 -0.000001265 0.000000024 0.000000015 21 6 0.000000332 0.000000754 -0.000000181 22 6 0.000000345 0.000000233 0.000000135 23 6 0.000001453 -0.000000778 0.000000038 24 6 0.000000461 -0.000000481 -0.000000010 25 6 0.000000038 -0.000000738 0.000000000 26 6 0.000000571 -0.000001056 -0.000000017 27 6 0.000000152 -0.000001124 -0.000000030 28 6 -0.000000876 -0.000001087 -0.000000058 29 6 -0.000001478 -0.000000807 -0.000000073 30 6 -0.000000990 -0.000000503 -0.000000078 31 6 -0.000001341 -0.000001412 -0.000000446 32 1 0.000001702 0.000001112 0.000000199 33 1 -0.000000690 0.000002509 0.000000153 34 1 0.000000918 -0.000000983 -0.000000008 35 1 -0.000001932 -0.000002047 -0.000000307 36 1 -0.000000470 0.000001073 0.000000118 37 1 0.000001933 -0.000001078 0.000000090 38 1 0.000001355 -0.000001128 0.000000008 39 1 0.000000548 -0.000001505 -0.000000081 40 1 -0.000002213 -0.000000698 -0.000000222 41 1 -0.000001392 -0.000000299 -0.000000143 42 1 -0.000000299 0.000002175 0.000000121 43 1 0.000000998 0.000002372 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002509 RMS 0.000001010 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 0.000000059 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= 2.46D-11 DEPred=-4.04D-11 R=-6.07D-01 Trust test=-6.07D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-5.00307751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54319 0.45681 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 -0.00000 0.00000 3.29274 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 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0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 -0.00000 0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78909 0.00000 -0.00000 0.00000 -0.00000 2.78909 R37 2.64661 -0.00000 -0.00000 0.00000 -0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 -0.00000 0.00000 2.04904 R41 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 -0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 -0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 -0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 -0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 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0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 0.00000 0.00152 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 0.000028 0.000004 NO Predicted change in Energy=-2.121537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708017 5.250780 7.303176 2 9 0 -1.091591 8.017413 3.885077 3 9 0 3.926303 9.708393 4.030393 4 8 0 3.114444 5.636646 4.849352 5 1 0 3.289071 5.419101 3.912023 6 7 0 5.231375 7.470081 0.931318 7 7 0 4.367679 6.040621 2.442254 8 7 0 4.965578 7.083334 3.067018 9 7 0 2.060496 7.508365 8.471418 10 7 0 -0.517316 9.401899 15.385950 11 6 0 4.551049 6.321893 1.164633 12 6 0 5.469505 7.922563 2.151311 13 6 0 4.957397 7.164384 4.517679 14 6 0 3.556724 6.923846 5.050523 15 6 0 2.444193 8.031710 4.946863 16 6 0 1.085415 7.559521 4.605687 17 6 0 0.142477 8.435565 4.209600 18 6 0 0.383041 9.854985 4.363844 19 6 0 1.672000 10.260666 4.334225 20 6 0 2.684653 9.396683 4.460444 21 6 0 3.107252 7.546350 6.302340 22 6 0 2.326219 6.878748 7.363691 23 6 0 1.051646 5.472478 8.871394 24 6 0 1.337711 6.723967 9.342313 25 6 0 0.940407 7.282707 10.649332 26 6 0 0.404738 6.470883 11.657036 27 6 0 0.025966 7.010880 12.875449 28 6 0 0.185283 8.382406 13.105145 29 6 0 0.725923 9.203138 12.109375 30 6 0 1.099098 8.652045 10.893581 31 6 0 -0.203258 8.946343 14.366572 32 1 0 4.181138 5.675175 0.382455 33 1 0 5.988387 8.832248 2.413390 34 1 0 0.853051 6.506305 4.692612 35 1 0 -0.451618 10.488731 4.658387 36 1 0 3.749274 8.320863 6.709081 37 1 0 0.490796 4.681472 9.347147 38 1 0 0.289766 5.404139 11.500319 39 1 0 -0.386540 6.375180 13.650470 40 1 0 0.849922 10.264905 12.289538 41 1 0 1.518233 9.281361 10.117773 42 1 0 5.348580 8.135738 4.806507 43 1 0 5.602514 6.381487 4.924304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213009 0.000000 3 F 5.958374 5.297149 0.000000 4 O 2.854502 4.928348 4.231895 0.000000 5 H 3.745395 5.093344 4.337984 0.977960 0.000000 6 N 7.611827 7.000297 4.039495 4.816001 4.106539 7 N 5.596982 5.982731 4.021138 2.743704 1.926110 8 N 5.649335 6.183123 2.983139 2.948952 2.508860 9 N 2.566267 5.588319 5.295665 4.211117 5.163576 10 N 9.354953 11.598133 12.197884 11.763789 12.728012 11 C 6.849220 6.489606 4.480097 4.013795 3.155277 12 C 6.915846 6.786967 3.016888 4.248665 3.757887 13 C 4.688213 6.141506 2.787936 2.416706 2.489205 14 C 3.360255 4.915383 2.988470 1.375851 1.905801 15 C 3.718566 3.691797 2.418229 2.488991 2.934355 16 C 3.604770 2.338439 3.608221 2.806026 3.149392 17 C 4.707864 1.342792 3.996191 4.132290 4.369058 18 C 5.620848 2.404251 3.561935 5.048828 5.322238 19 C 5.823652 3.587666 2.340769 4.871095 5.121906 20 C 5.120884 4.061212 1.350482 3.804452 4.060449 21 C 2.868653 4.867786 3.241454 2.399624 3.204974 22 C 1.742446 5.007867 4.655968 2.913077 3.869324 23 C 1.714434 5.994457 7.045703 4.523153 5.440983 24 C 2.542733 6.111950 6.619977 4.952347 5.915956 25 C 3.989326 7.100983 7.655709 6.409035 7.374320 26 C 4.705666 8.064373 9.002699 7.374485 8.331318 27 C 6.080911 9.115307 10.036146 8.708929 9.670813 28 C 6.766731 9.315217 9.904776 9.180267 10.145352 29 C 6.299619 8.505785 8.704463 8.434029 9.385375 30 C 4.983011 7.370278 7.497487 7.048898 7.999379 31 C 8.197666 10.560008 11.156639 10.608427 11.573046 32 H 7.361577 6.749527 5.444193 4.592656 3.649549 33 H 7.420141 7.277081 2.763064 4.940176 4.602367 34 H 3.020323 2.591755 4.487403 2.427916 2.779483 35 H 6.252605 2.667392 4.491046 6.024616 6.344365 36 H 3.734312 5.612580 3.021912 3.326653 4.056543 37 H 2.446131 6.592925 8.083349 5.293964 6.157518 38 H 4.432941 8.168797 9.356858 7.229677 8.159552 39 H 6.777875 9.927584 11.056980 9.500631 10.452825 40 H 7.123314 8.913791 8.831043 9.050151 9.980683 41 H 4.919712 6.874245 6.560286 6.602129 7.520922 42 H 5.273522 6.506829 2.257979 3.352410 3.524456 43 H 4.701556 6.969023 3.831066 2.598249 2.702391 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179795 6.620286 6.150422 0.000000 10 N 15.675323 14.237297 13.681884 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408460 12 C 1.322811 2.200085 1.340435 7.192820 14.600895 13 C 3.609779 2.432694 1.452947 4.913493 12.373288 14 C 4.480031 2.870679 2.438154 3.779271 11.382426 15 C 4.920204 3.733269 3.284907 3.583797 10.937207 16 C 5.540575 4.214351 4.201181 3.987139 11.053379 17 C 6.129941 5.168327 5.137735 4.764619 11.237434 18 C 6.401276 5.841165 5.510303 5.019227 11.068097 19 C 5.660061 5.353038 4.748569 4.984220 11.299169 20 C 4.759446 4.262490 3.534946 4.476966 11.385048 21 C 5.776296 4.330838 3.759663 2.408743 9.954523 22 C 7.082727 5.393566 5.046728 1.301571 8.877422 23 C 9.192680 7.256218 7.183627 2.307075 7.767975 24 C 9.298502 7.566933 7.257402 1.377009 6.865712 25 C 10.624844 8.980261 8.586806 2.459437 5.389943 26 C 11.804061 10.040032 9.744987 3.737120 4.831753 27 C 13.037232 11.342108 10.982273 4.876709 3.509238 28 C 13.209747 11.690749 11.193873 5.074622 2.595205 29 C 12.175859 10.803570 10.209430 4.229429 3.510141 30 C 10.849859 9.430169 8.869363 2.845903 4.832852 31 C 14.567794 13.096795 12.564536 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560902 16.157624 33 H 2.150605 3.228113 2.128866 7.340348 14.523636 34 H 5.852002 4.199236 4.459641 4.091628 11.162878 35 H 7.436377 6.922612 6.593572 5.452752 10.782678 36 H 6.025197 4.877267 4.034289 2.572539 9.729362 37 H 10.053637 8.034616 8.076672 3.349953 7.730839 38 H 11.848687 9.954045 9.787925 4.091148 5.633081 39 H 13.947637 12.179434 11.880913 5.839064 3.491422 40 H 12.490690 11.277774 10.588480 4.862309 3.493120 41 H 10.072692 8.805415 8.150378 2.479526 5.649042 42 H 3.933691 3.307774 2.068832 4.963534 12.162916 43 H 4.155324 2.793130 2.085135 5.137876 12.490847 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056004 3.614083 1.517783 0.000000 15 C 4.654845 4.120623 2.693074 1.573478 0.000000 16 C 5.038174 5.037461 3.893087 2.590238 1.478392 17 C 5.759770 5.733843 4.989416 3.827471 2.450419 18 C 6.331665 5.873813 5.309212 4.374399 2.812933 19 C 5.818004 4.965168 4.518235 3.898671 2.437181 20 C 4.878539 3.906473 3.186190 2.687680 1.468869 21 C 5.475388 4.790910 2.598836 1.468531 1.585099 22 C 6.609711 6.175654 3.886447 2.620482 2.680354 23 C 8.506556 8.407135 6.088700 4.793845 4.887822 24 C 8.795547 8.379669 6.047576 4.835642 4.717464 25 C 10.194087 9.650829 7.331260 6.190360 5.944790 26 C 11.282935 10.868213 8.495768 7.333909 7.184844 27 C 12.573555 12.061112 9.705405 8.585062 8.351790 28 C 12.879497 12.170494 9.899556 8.852736 8.472498 29 C 11.946571 11.104255 8.927247 7.939522 7.458303 30 C 10.582911 9.801015 7.599456 6.570230 6.128422 31 C 14.275236 13.507071 11.260924 10.247767 9.827333 32 H 1.080222 3.136796 4.463228 4.872364 5.422550 33 H 3.150749 1.079561 2.876238 4.063183 4.429521 34 H 5.114278 5.456707 4.160448 2.759038 2.218837 35 H 7.388879 6.923175 6.350475 5.378567 3.808661 36 H 5.948078 4.887853 2.756673 2.177050 2.211845 37 H 9.280635 9.331253 7.031297 5.734906 5.865352 38 H 11.217273 10.980715 8.581521 7.387990 7.381969 39 H 13.426792 12.996858 10.610766 9.476785 9.301071 40 H 12.369689 11.384673 9.321286 8.419786 7.838606 41 H 9.905309 8.995744 6.904382 5.948979 5.399754 42 H 4.146002 2.666483 1.086265 2.176917 2.909636 43 H 3.904390 3.175232 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639437 3.736329 4.063113 3.647045 2.644788 22 C 3.099941 4.140133 4.651130 4.587268 3.859704 23 C 4.749015 5.598107 6.322294 6.625517 6.125567 24 C 4.816371 5.541019 5.958172 6.140108 5.726281 25 C 6.051719 6.590594 6.814296 7.020259 6.768576 26 C 7.167286 7.706690 8.040104 8.342180 8.096250 27 C 8.355382 8.782952 8.981306 9.285636 9.141826 28 C 8.586510 8.895806 8.866676 9.092151 9.055741 29 C 7.689997 7.958394 7.780471 7.903568 7.898115 30 C 6.382116 6.755560 6.678119 6.777981 6.667362 31 C 9.942777 10.175682 10.061011 10.290384 10.328320 32 H 5.565065 6.211085 6.909979 6.552785 5.720060 33 H 5.519524 6.128491 6.022472 4.935705 3.927300 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478513 4.389709 4.380091 3.703761 2.710568 37 H 5.578368 6.372514 7.184021 7.592894 7.136252 38 H 7.267370 7.897203 8.411183 8.766374 8.440126 39 H 9.239990 9.677555 9.946995 10.301796 10.149792 40 H 8.149609 8.314587 7.950009 7.997677 8.087939 41 H 5.790955 6.124915 5.892827 5.867888 5.777474 42 H 4.306615 5.248781 5.273361 4.272658 2.967533 43 H 4.679046 5.877248 6.294617 5.553842 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093684 4.721362 3.029043 2.508473 1.400524 27 C 7.279204 5.973952 4.410346 3.779689 2.421918 28 C 7.450842 6.309428 5.209885 4.270528 2.794739 29 C 6.491328 5.521346 4.950600 3.765263 2.421938 30 C 5.131738 4.136488 3.768439 2.486132 1.399974 31 C 8.829003 7.727454 6.621140 5.705849 4.230074 32 H 6.300759 7.323044 9.049691 9.458546 10.885553 33 H 5.007835 6.460118 8.795754 8.607184 9.783350 34 H 2.958773 3.073044 4.309345 4.679956 6.007740 35 H 4.901606 5.297832 6.721013 6.270112 6.935975 36 H 1.085128 2.129154 4.479519 3.911473 4.949048 37 H 4.931959 3.482944 1.080086 2.211126 2.943512 38 H 6.288583 4.840795 2.737951 2.738088 2.162528 39 H 8.220294 6.865583 5.071766 4.653484 3.404588 40 H 6.952167 6.157068 5.889971 4.632744 3.404698 41 H 4.482497 3.743041 4.034693 2.678468 2.147337 42 H 2.758341 4.153779 6.486902 6.217210 7.368735 43 H 3.079322 4.114850 6.092308 6.150174 7.437969 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916818 13.233460 13.607453 12.724217 11.350969 33 H 11.054329 12.178774 12.173414 11.038262 9.790366 34 H 6.978928 8.239993 8.645020 7.892873 6.566335 35 H 8.115266 8.935527 8.728686 7.652227 6.682498 36 H 6.252249 7.321419 7.322257 6.251579 4.964188 37 H 2.923181 4.253366 5.283256 5.303834 4.304293 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610637 9.731565 9.776905 8.708627 7.441582 43 H 8.506148 9.732149 10.013801 9.130614 7.814631 31 32 33 34 35 31 C 0.000000 32 H 15.015958 0.000000 33 H 13.462097 4.166288 0.000000 34 H 10.032700 5.508575 6.080835 0.000000 35 H 9.833082 7.931983 7.018377 4.190829 0.000000 36 H 8.640075 6.871125 4.871150 3.968233 5.152912 37 H 6.623101 9.745347 9.773917 5.012578 7.523090 38 H 4.583196 11.782323 11.260484 6.919315 8.556562 39 H 2.675308 14.049694 13.151002 9.044169 9.888533 40 H 2.676166 13.188679 11.224734 8.475870 7.744584 41 H 4.596527 10.717839 8.918605 6.129908 5.928149 42 H 11.084892 5.195144 2.573226 4.783075 6.261055 43 H 11.377254 4.811193 3.529847 4.756749 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590253 2.280090 0.000000 39 H 8.311048 4.707117 2.454274 0.000000 40 H 6.582329 6.321501 4.956177 4.302434 0.000000 41 H 4.185605 4.775822 4.295743 4.955198 2.475997 42 H 2.492356 7.493159 8.823851 10.686760 8.987049 43 H 3.221972 6.970025 8.510257 10.583703 9.587218 41 42 43 41 H 0.000000 42 H 6.647824 0.000000 43 H 7.215452 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252926 0.0642911 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3136922804 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2795613226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000002 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1871 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 2430 2005. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001613 -0.000000383 0.000000071 2 9 -0.000000228 -0.000002523 -0.000000201 3 9 -0.000001092 0.000001226 -0.000000137 4 8 0.000001549 0.000000722 0.000000151 5 1 0.000001752 0.000000617 0.000000121 6 7 0.000000456 0.000001983 0.000000107 7 7 0.000001369 0.000001397 0.000000178 8 7 0.000000543 0.000001925 0.000000112 9 7 -0.000000017 -0.000000061 0.000000013 10 7 -0.000001698 -0.000001541 -0.000000284 11 6 0.000001111 0.000001305 0.000000242 12 6 0.000000018 0.000002083 0.000000274 13 6 0.000000379 0.000001919 0.000000145 14 6 0.000000402 0.000000769 0.000000098 15 6 -0.000000195 0.000000002 0.000000053 16 6 0.000000101 -0.000000843 -0.000000041 17 6 -0.000000269 -0.000001544 -0.000000116 18 6 -0.000001500 -0.000001384 -0.000000185 19 6 -0.000002062 -0.000000415 -0.000000202 20 6 -0.000001367 0.000000114 0.000000072 21 6 0.000000182 0.000000656 -0.000000056 22 6 0.000000421 0.000000233 0.000000159 23 6 0.000001454 -0.000000695 0.000000047 24 6 0.000000527 -0.000000402 -0.000000053 25 6 0.000000020 -0.000000704 -0.000000025 26 6 0.000000579 -0.000001012 -0.000000086 27 6 0.000000095 -0.000001306 -0.000000104 28 6 -0.000000851 -0.000001150 -0.000000217 29 6 -0.000001365 -0.000000726 -0.000000182 30 6 -0.000000953 -0.000000634 -0.000000142 31 6 -0.000001435 -0.000001227 0.000000036 32 1 0.000001712 0.000001126 0.000000175 33 1 -0.000000691 0.000002521 0.000000121 34 1 0.000000901 -0.000001023 -0.000000013 35 1 -0.000001905 -0.000002044 -0.000000299 36 1 -0.000000492 0.000001129 0.000000078 37 1 0.000001959 -0.000001081 0.000000058 38 1 0.000001299 -0.000001107 0.000000003 39 1 0.000000492 -0.000001494 -0.000000059 40 1 -0.000002160 -0.000000675 -0.000000171 41 1 -0.000001352 -0.000000311 -0.000000109 42 1 -0.000000296 0.000002188 0.000000135 43 1 0.000000992 0.000002370 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002523 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000059 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= -2.36D-11 DEPred=-2.12D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-5.91935262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685467D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 0.00000 0.00000 3.29274 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 -0.00000 -0.00000 2.79153 R33 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78909 -0.00000 0.00000 0.00000 0.00000 2.78909 R37 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 -0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86591 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 -0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00736 0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 -0.00000 0.00000 0.00000 0.00000 2.02659 A27 2.16561 0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A30 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 -0.00000 0.00000 -0.00000 -0.00000 2.07570 A36 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 -0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 -0.00000 0.00000 0.00000 0.00000 2.13131 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 -0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07692 A61 2.10760 0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 -0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A76 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13316 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D4 3.12272 -0.00000 0.00000 0.00000 0.00000 3.12272 D5 -0.84999 0.00000 0.00000 -0.00001 -0.00001 -0.85000 D6 1.68291 0.00000 0.00000 -0.00001 -0.00001 1.68290 D7 2.90549 0.00000 0.00000 -0.00001 -0.00001 2.90548 D8 -0.00802 -0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13431 0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D11 -3.13171 0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D13 3.11875 0.00000 0.00000 0.00000 0.00000 3.11875 D14 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 -0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 -0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 -0.00000 -0.00000 -3.12069 D19 0.01826 -0.00000 0.00000 -0.00000 -0.00000 0.01826 D20 -0.84111 -0.00000 0.00000 0.00001 0.00001 -0.84110 D21 -2.99361 -0.00000 0.00000 0.00001 0.00001 -2.99359 D22 1.21645 -0.00000 0.00000 0.00001 0.00001 1.21646 D23 2.27305 0.00000 0.00000 0.00001 0.00001 2.27306 D24 0.12055 0.00000 0.00000 0.00001 0.00001 0.12056 D25 -1.95258 0.00000 0.00000 0.00001 0.00001 -1.95256 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13095 -0.00000 0.00000 -0.00001 -0.00001 -3.13095 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 -0.00000 -0.00000 -3.13512 D30 1.17441 -0.00000 0.00000 0.00000 0.00000 1.17441 D31 -1.31615 -0.00000 0.00000 0.00000 0.00000 -1.31615 D32 -2.62172 -0.00000 0.00000 0.00000 0.00000 -2.62172 D33 -2.99868 -0.00000 0.00000 0.00000 0.00000 -2.99868 D34 0.79394 0.00000 0.00000 0.00000 0.00000 0.79394 D35 -0.51163 -0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 -0.00000 0.00000 0.00000 0.00000 -0.90096 D37 2.89166 -0.00000 0.00000 0.00000 0.00000 2.89166 D38 1.58609 -0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03362 0.00000 0.00000 -0.00000 -0.00000 -0.03362 D40 -2.58405 0.00000 0.00000 -0.00000 -0.00000 -2.58406 D41 2.44631 0.00000 0.00000 -0.00000 -0.00000 2.44631 D42 -0.10412 0.00000 0.00000 -0.00001 -0.00001 -0.10412 D43 0.07995 -0.00000 0.00000 0.00000 0.00000 0.07996 D44 2.67474 -0.00000 0.00000 0.00000 0.00000 2.67475 D45 -2.39598 -0.00000 0.00000 0.00001 0.00001 -2.39598 D46 0.19881 -0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88747 -0.00000 0.00000 -0.00000 -0.00000 -2.88748 D48 0.27081 -0.00000 0.00000 -0.00000 -0.00000 0.27080 D49 -0.26607 0.00000 0.00000 -0.00000 -0.00000 -0.26608 D50 2.89221 -0.00000 0.00000 -0.00000 -0.00000 2.89220 D51 2.29320 0.00000 0.00000 -0.00000 -0.00000 2.29320 D52 -0.83170 0.00000 0.00000 -0.00000 -0.00000 -0.83171 D53 0.04286 -0.00000 0.00000 0.00000 0.00000 0.04287 D54 3.07868 -0.00000 0.00000 0.00000 0.00000 3.07869 D55 -2.52965 0.00000 0.00000 0.00000 0.00000 -2.52965 D56 0.50617 -0.00000 0.00000 0.00000 0.00000 0.50617 D57 1.20081 0.00000 0.00000 0.00000 0.00000 1.20081 D58 -2.04656 -0.00000 0.00000 0.00000 0.00000 -2.04656 D59 -0.22920 -0.00000 0.00000 0.00000 0.00000 -0.22920 D60 -2.56899 -0.00000 0.00000 0.00000 0.00000 -2.56899 D61 2.28200 -0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 -0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02779 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 0.00000 0.00000 -0.00000 -0.00000 2.69896 D73 2.78065 -0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06329 -0.00000 0.00000 -0.00004 -0.00004 -0.06334 D76 3.06190 -0.00000 0.00000 -0.00004 -0.00004 3.06186 D77 1.27091 -0.00000 0.00000 -0.00004 -0.00004 1.27087 D78 -1.88708 -0.00000 0.00000 -0.00004 -0.00004 -1.88712 D79 -2.67958 -0.00000 0.00000 -0.00004 -0.00004 -2.67962 D80 0.44562 -0.00000 0.00000 -0.00003 -0.00003 0.44558 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 -0.00000 -0.00000 -3.12180 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95350 -0.00000 0.00000 -0.00004 -0.00004 -2.95354 D86 0.18850 -0.00000 0.00000 -0.00004 -0.00004 0.18846 D87 0.19843 -0.00000 0.00000 -0.00004 -0.00004 0.19839 D88 -2.94276 -0.00000 0.00000 -0.00004 -0.00004 -2.94280 D89 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02158 -0.00000 0.00000 -0.00000 -0.00000 0.02157 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12042 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13582 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.612413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707969 5.250802 7.303160 2 9 0 -1.091597 8.017353 3.885017 3 9 0 3.926270 9.708401 4.030380 4 8 0 3.114458 5.636649 4.849365 5 1 0 3.289090 5.419102 3.912037 6 7 0 5.231411 7.470084 0.931336 7 7 0 4.367698 6.040633 2.442272 8 7 0 4.965589 7.083351 3.067035 9 7 0 2.060487 7.508372 8.471421 10 7 0 -0.517246 9.401885 15.385987 11 6 0 4.551083 6.321897 1.164650 12 6 0 5.469527 7.922573 2.151329 13 6 0 4.957394 7.164409 4.517696 14 6 0 3.556719 6.923858 5.050528 15 6 0 2.444174 8.031703 4.946846 16 6 0 1.085406 7.559495 4.605655 17 6 0 0.142461 8.435524 4.209553 18 6 0 0.383003 9.854947 4.363793 19 6 0 1.671957 10.260645 4.334186 20 6 0 2.684620 9.396678 4.460421 21 6 0 3.107224 7.546365 6.302335 22 6 0 2.326194 6.878762 7.363686 23 6 0 1.051608 5.472497 8.871383 24 6 0 1.337695 6.723977 9.342312 25 6 0 0.940408 7.282711 10.649339 26 6 0 0.404684 6.470895 11.657022 27 6 0 0.025930 7.010887 12.875442 28 6 0 0.185320 8.382400 13.105168 29 6 0 0.726014 9.203124 12.109421 30 6 0 1.099170 8.652035 10.893618 31 6 0 -0.203203 8.946332 14.366603 32 1 0 4.181182 5.675174 0.382472 33 1 0 5.988405 8.832261 2.413408 34 1 0 0.853055 6.506275 4.692582 35 1 0 -0.451668 10.488683 4.658324 36 1 0 3.749230 8.320892 6.709075 37 1 0 0.490752 4.681492 9.347132 38 1 0 0.289652 5.404161 11.500281 39 1 0 -0.386619 6.375194 13.650445 40 1 0 0.850068 10.264880 12.289606 41 1 0 1.518345 9.281345 10.117827 42 1 0 5.348562 8.135769 4.806521 43 1 0 5.602516 6.381522 4.924332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212972 0.000000 3 F 5.958367 5.297147 0.000000 4 O 2.854505 4.928349 4.231895 0.000000 5 H 3.745395 5.093335 4.337982 0.977960 0.000000 6 N 7.611832 7.000298 4.039496 4.816006 4.106545 7 N 5.596984 5.982712 4.021128 2.743704 1.926112 8 N 5.649342 6.183119 2.983137 2.948953 2.508864 9 N 2.566267 5.588363 5.295670 4.211116 5.163575 10 N 9.354955 11.598239 12.197894 11.763788 12.728013 11 C 6.849222 6.489592 4.480090 4.013798 3.155281 12 C 6.915854 6.786973 3.016894 4.248669 3.757893 13 C 4.688226 6.141505 2.787936 2.416706 2.489208 14 C 3.360259 4.915383 2.988469 1.375852 1.905801 15 C 3.718551 3.691797 2.418230 2.488989 2.934348 16 C 3.604744 2.338439 3.608220 2.806026 3.149383 17 C 4.707831 1.342792 3.996190 4.132291 4.369049 18 C 5.620815 2.404251 3.561935 5.048828 5.322231 19 C 5.823627 3.587665 2.340769 4.871094 5.121901 20 C 5.120868 4.061212 1.350482 3.804452 4.060445 21 C 2.868654 4.867787 3.241453 2.399623 3.204973 22 C 1.742446 5.007877 4.655968 2.913077 3.869323 23 C 1.714434 5.994454 7.045700 4.523155 5.440983 24 C 2.542733 6.111985 6.619980 4.952348 5.915956 25 C 3.989326 7.101043 7.655715 6.409035 7.374320 26 C 4.705666 8.064394 9.002704 7.374486 8.331318 27 C 6.080911 9.115349 10.036153 8.708929 9.670813 28 C 6.766732 9.315308 9.904785 9.180266 10.145353 29 C 6.299621 8.505914 8.704473 8.434027 9.385376 30 C 4.983012 7.370399 7.497496 7.048896 7.999380 31 C 8.197667 10.560109 11.156649 10.608426 11.573047 32 H 7.361575 6.749505 5.444183 4.592658 3.649551 33 H 7.420152 7.277097 2.763081 4.940181 4.602374 34 H 3.020299 2.591754 4.487402 2.427916 2.779472 35 H 6.252566 2.667393 4.491046 6.024615 6.344357 36 H 3.734318 5.612580 3.021909 3.326653 4.056543 37 H 2.446131 6.592913 8.083344 5.293966 6.157518 38 H 4.432941 8.168774 9.356863 7.229679 8.159552 39 H 6.777875 9.927601 11.056986 9.500632 10.452825 40 H 7.123316 8.913954 8.831054 9.050148 9.980685 41 H 4.919714 6.874402 6.560297 6.602127 7.520924 42 H 5.273533 6.506830 2.257981 3.352410 3.524458 43 H 4.701579 6.969022 3.831067 2.598247 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179799 6.620282 6.150418 0.000000 10 N 15.675327 14.237292 13.681874 7.618486 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408463 12 C 1.322811 2.200085 1.340435 7.192821 14.600890 13 C 3.609779 2.432694 1.452947 4.913484 12.373267 14 C 4.480033 2.870675 2.438154 3.779270 11.382423 15 C 4.920206 3.733256 3.284904 3.583814 10.937234 16 C 5.540575 4.214334 4.201176 3.987173 11.053437 17 C 6.129942 5.168309 5.137731 4.764657 11.237516 18 C 6.401280 5.841150 5.510301 5.019261 11.068175 19 C 5.660065 5.353024 4.748567 4.984243 11.299221 20 C 4.759448 4.262478 3.534943 4.476982 11.385077 21 C 5.776298 4.330833 3.759663 2.408742 9.954521 22 C 7.082731 5.393563 5.046729 1.301571 8.877422 23 C 9.192685 7.256219 7.183631 2.307075 7.767977 24 C 9.298506 7.566931 7.257400 1.377009 6.865713 25 C 10.624848 8.980258 8.586802 2.459436 5.389943 26 C 11.804067 10.040031 9.744989 3.737123 4.831754 27 C 13.037237 11.342107 10.982273 4.876711 3.509238 28 C 13.209751 11.690745 11.193864 5.074621 2.595205 29 C 12.175861 10.803563 10.209415 4.229425 3.510141 30 C 10.849861 9.430162 8.869350 2.845898 4.832852 31 C 14.567798 13.096790 12.564527 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560903 16.157632 33 H 2.150605 3.228112 2.128866 7.340351 14.523629 34 H 5.851999 4.199218 4.459636 4.091664 11.162939 35 H 7.436381 6.922595 6.593569 5.452787 10.782773 36 H 6.025197 4.877263 4.034289 2.572529 9.729346 37 H 10.053642 8.034617 8.076677 3.349953 7.730844 38 H 11.848696 9.954049 9.787935 4.091154 5.633081 39 H 13.947644 12.179434 11.880916 5.839067 3.491423 40 H 12.490691 11.277765 10.588459 4.862303 3.493120 41 H 10.072693 8.805406 8.150358 2.479517 5.649042 42 H 3.933690 3.307773 2.068832 4.963523 12.162889 43 H 4.155322 2.793136 2.085136 5.137860 12.490809 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056003 3.614086 1.517783 0.000000 15 C 4.654837 4.120629 2.693073 1.573476 0.000000 16 C 5.038163 5.037465 3.893086 2.590238 1.478392 17 C 5.759757 5.733850 4.989415 3.827471 2.450419 18 C 6.331654 5.873822 5.309212 4.374398 2.812933 19 C 5.817995 4.965177 4.518235 3.898669 2.437181 20 C 4.878531 3.906481 3.186189 2.687679 1.468870 21 C 5.475386 4.790914 2.598837 1.468531 1.585099 22 C 6.609711 6.175658 3.886447 2.620483 2.680357 23 C 8.506559 8.407140 6.088705 4.793847 4.887819 24 C 8.795549 8.379672 6.047571 4.835642 4.717475 25 C 10.194090 9.650830 7.331250 6.190360 5.944808 26 C 11.282938 10.868219 8.495769 7.333912 7.184853 27 C 12.573558 12.061116 9.705401 8.585064 8.351803 28 C 12.879500 12.170491 9.899538 8.852734 8.472522 29 C 11.946574 11.104247 8.927217 7.939516 7.458336 30 C 10.582914 9.801008 7.599428 6.570225 6.128454 31 C 14.275239 13.507067 11.260905 10.247764 9.827359 32 H 1.080222 3.136796 4.463228 4.872362 5.422539 33 H 3.150749 1.079561 2.876238 4.063188 4.429534 34 H 5.114265 5.456709 4.160447 2.759040 2.218837 35 H 7.388869 6.923185 6.350474 5.378566 3.808660 36 H 5.948075 4.887855 2.756674 2.177050 2.211845 37 H 9.280637 9.331259 7.031303 5.734908 5.865347 38 H 11.217276 10.980728 8.581536 7.387998 7.381968 39 H 13.426795 12.996865 10.610770 9.476789 9.301078 40 H 12.369692 11.384659 9.321246 8.419777 7.838647 41 H 9.905312 8.995732 6.904342 5.948970 5.399798 42 H 4.146002 2.666483 1.086265 2.176917 2.909637 43 H 3.904392 3.175228 1.092908 2.120221 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440045 2.729345 2.348784 1.337110 0.000000 21 C 2.639440 3.736329 4.063111 3.647042 2.644786 22 C 3.099950 4.140140 4.651132 4.587269 3.859705 23 C 4.749015 5.598102 6.322284 6.625508 6.125562 24 C 4.816395 5.541047 5.958193 6.140120 5.726290 25 C 6.051756 6.590641 6.814338 7.020286 6.768592 26 C 7.167301 7.706706 8.040116 8.342188 8.096257 27 C 8.355407 8.782984 8.981334 9.285654 9.141838 28 C 8.586562 8.895877 8.866742 9.092195 9.055767 29 C 7.690070 7.958496 7.780571 7.903634 7.898151 30 C 6.382187 6.755657 6.678212 6.778042 6.667396 31 C 9.942833 10.175759 10.061085 10.290434 10.328348 32 H 5.565049 6.211067 6.909962 6.552771 5.720048 33 H 5.519537 6.128507 6.022492 4.935726 3.927318 34 H 1.082042 2.111933 3.397448 3.859319 3.429716 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478515 4.389708 4.380087 3.703756 2.710564 37 H 5.578361 6.372502 7.184004 7.592879 7.136244 38 H 7.267362 7.897185 8.411163 8.766362 8.440123 39 H 9.240003 9.677568 9.947005 10.301803 10.149799 40 H 8.149700 8.314717 7.950140 7.997764 8.087985 41 H 5.791049 6.125045 5.892956 5.867975 5.777521 42 H 4.306616 5.248782 5.273362 4.272660 2.967534 43 H 4.679045 5.877247 6.294617 5.553842 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612342 2.217217 1.367415 0.000000 25 C 4.864263 3.588746 2.539758 1.475920 0.000000 26 C 6.093688 4.721365 3.029041 2.508474 1.400524 27 C 7.279206 5.973954 4.410345 3.779689 2.421919 28 C 7.450840 6.309428 5.209887 4.270529 2.794739 29 C 6.491321 5.521343 4.950603 3.765264 2.421939 30 C 5.131732 4.136485 3.768443 2.486132 1.399974 31 C 8.829001 7.727454 6.621142 5.705850 4.230074 32 H 6.300755 7.323043 9.049692 9.458548 10.885557 33 H 5.007843 6.460124 8.795762 8.607188 9.783351 34 H 2.958778 3.073058 4.309351 4.679985 6.007782 35 H 4.901603 5.297833 6.720999 6.270134 6.936022 36 H 1.085128 2.129152 4.479520 3.911467 4.949039 37 H 4.931958 3.482944 1.080086 2.211127 2.943514 38 H 6.288592 4.840802 2.737946 2.738089 2.162529 39 H 8.220298 6.865586 5.071764 4.653484 3.404588 40 H 6.952158 6.157064 5.889975 4.632744 3.404698 41 H 4.482485 3.743036 4.034698 2.678468 2.147337 42 H 2.758342 4.153778 6.486905 6.217203 7.368721 43 H 3.079324 4.114849 6.092315 6.150164 7.437950 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408132 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453979 1.435336 2.454436 3.720808 32 H 11.916819 13.233463 13.607460 12.724226 11.350978 33 H 11.054338 12.178779 12.173410 11.038250 9.790356 34 H 6.978948 8.240022 8.645075 7.892948 6.566408 35 H 8.115278 8.935558 8.728766 7.652349 6.682609 36 H 6.252252 7.321418 7.322243 6.251552 4.964159 37 H 2.923177 4.253365 5.283260 5.303842 4.304301 38 H 1.084307 2.131240 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610638 9.731560 9.776882 8.708590 7.441546 43 H 8.506148 9.732141 10.013770 9.130564 7.814585 31 32 33 34 35 31 C 0.000000 32 H 15.015966 0.000000 33 H 13.462091 4.166288 0.000000 34 H 10.032759 5.508557 6.080844 0.000000 35 H 9.833171 7.931966 7.018399 4.190829 0.000000 36 H 8.640060 6.871122 4.871156 3.968238 5.152906 37 H 6.623105 9.745348 9.773925 5.012578 7.523067 38 H 4.583196 11.782322 11.260502 6.919309 8.556535 39 H 2.675309 14.049695 13.151012 9.044185 9.888542 40 H 2.676166 13.188691 11.224714 8.475960 7.744745 41 H 4.596527 10.717850 8.918587 6.130001 5.928304 42 H 11.084867 5.195143 2.573226 4.783076 6.261056 43 H 11.377219 4.811196 3.529840 4.756748 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551780 0.000000 38 H 6.590269 2.280075 0.000000 39 H 8.311053 4.707113 2.454273 0.000000 40 H 6.582291 6.321510 4.956177 4.302434 0.000000 41 H 4.185560 4.775831 4.295744 4.955198 2.475997 42 H 2.492357 7.493163 8.823869 10.686764 8.986997 43 H 3.221976 6.970036 8.510279 10.583706 9.587153 41 42 43 41 H 0.000000 42 H 6.647772 0.000000 43 H 7.215387 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252914 0.0642908 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3128939243 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2787629874 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000014 -0.000021 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3270 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2678 2476. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001700 -0.000000342 0.000000102 2 9 -0.000000129 -0.000002479 -0.000000188 3 9 -0.000001341 0.000001146 -0.000000082 4 8 0.000001601 0.000000821 0.000000074 5 1 0.000001764 0.000000635 0.000000210 6 7 0.000000377 0.000001947 0.000000252 7 7 0.000001427 0.000001261 0.000000078 8 7 0.000000549 0.000001936 0.000000305 9 7 -0.000000102 0.000000004 -0.000000183 10 7 -0.000001727 -0.000001485 -0.000000144 11 6 0.000001104 0.000001391 0.000000219 12 6 0.000000044 0.000002132 0.000000021 13 6 0.000000393 0.000002015 0.000000155 14 6 0.000000114 0.000000240 0.000000125 15 6 -0.000000001 0.000000596 0.000000072 16 6 0.000000069 -0.000000896 -0.000000043 17 6 -0.000000558 -0.000001759 -0.000000134 18 6 -0.000001371 -0.000001260 -0.000000194 19 6 -0.000001746 -0.000000590 -0.000000151 20 6 -0.000001388 0.000000218 -0.000000086 21 6 0.000000439 0.000000717 -0.000000042 22 6 0.000000344 0.000000187 0.000000088 23 6 0.000001544 -0.000000708 0.000000000 24 6 0.000000419 -0.000000489 0.000000048 25 6 0.000000035 -0.000000675 -0.000000033 26 6 0.000000563 -0.000001003 -0.000000043 27 6 0.000000151 -0.000001016 0.000000006 28 6 -0.000000883 -0.000001119 -0.000000066 29 6 -0.000001519 -0.000000859 -0.000000032 30 6 -0.000000974 -0.000000589 -0.000000069 31 6 -0.000001323 -0.000001446 -0.000000475 32 1 0.000001707 0.000001118 0.000000186 33 1 -0.000000674 0.000002559 0.000000168 34 1 0.000000887 -0.000001099 -0.000000012 35 1 -0.000002014 -0.000001993 -0.000000270 36 1 -0.000000484 0.000001070 0.000000116 37 1 0.000001960 -0.000001085 0.000000090 38 1 0.000001381 -0.000001157 0.000000020 39 1 0.000000573 -0.000001497 -0.000000074 40 1 -0.000002226 -0.000000697 -0.000000219 41 1 -0.000001394 -0.000000297 -0.000000161 42 1 -0.000000299 0.000002206 0.000000131 43 1 0.000001007 0.000002340 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002559 RMS 0.000001011 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 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= 2.77D-11 DEPred=-2.61D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-7.64787409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41681 0.58319 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 -0.00000 0.00000 0.00000 3.29274 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 -0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 -0.00000 0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 -0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 0.00000 -0.00000 2.77576 R25 2.99540 0.00000 -0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 -0.00000 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-0.00179 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 0.00000 0.00152 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 0.000028 0.000004 NO Predicted change in Energy=-3.129853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707999 5.250788 7.303169 2 9 0 -1.091594 8.017388 3.885056 3 9 0 3.926288 9.708397 4.030385 4 8 0 3.114451 5.636647 4.849356 5 1 0 3.289081 5.419101 3.912028 6 7 0 5.231390 7.470082 0.931325 7 7 0 4.367689 6.040625 2.442261 8 7 0 4.965582 7.083341 3.067025 9 7 0 2.060493 7.508368 8.471419 10 7 0 -0.517287 9.401894 15.385965 11 6 0 4.551065 6.321894 1.164640 12 6 0 5.469514 7.922568 2.151318 13 6 0 4.957396 7.164396 4.517686 14 6 0 3.556722 6.923851 5.050524 15 6 0 2.444185 8.031707 4.946856 16 6 0 1.085411 7.559510 4.605676 17 6 0 0.142469 8.435548 4.209583 18 6 0 0.383024 9.854969 4.363826 19 6 0 1.671981 10.260657 4.334211 20 6 0 2.684638 9.396681 4.460435 21 6 0 3.107241 7.546356 6.302338 22 6 0 2.326209 6.878753 7.363689 23 6 0 1.051631 5.472486 8.871390 24 6 0 1.337705 6.723971 9.342312 25 6 0 0.940407 7.282709 10.649335 26 6 0 0.404713 6.470889 11.657029 27 6 0 0.025948 7.010884 12.875444 28 6 0 0.185298 8.382404 13.105153 29 6 0 0.725964 9.203132 12.109394 30 6 0 1.099130 8.652040 10.893597 31 6 0 -0.203236 8.946339 14.366584 32 1 0 4.181159 5.675172 0.382462 33 1 0 5.988393 8.832255 2.413396 34 1 0 0.853053 6.506292 4.692601 35 1 0 -0.451640 10.488710 4.658365 36 1 0 3.749257 8.320874 6.709079 37 1 0 0.490778 4.681480 9.347141 38 1 0 0.289713 5.404150 11.500301 39 1 0 -0.386578 6.375187 13.650457 40 1 0 0.849987 10.264894 12.289568 41 1 0 1.518284 9.281353 10.117797 42 1 0 5.348571 8.135752 4.806512 43 1 0 5.602516 6.381503 4.924315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212992 0.000000 3 F 5.958372 5.297148 0.000000 4 O 2.854504 4.928348 4.231895 0.000000 5 H 3.745396 5.093342 4.337983 0.977960 0.000000 6 N 7.611829 7.000300 4.039494 4.816003 4.106541 7 N 5.596983 5.982727 4.021134 2.743704 1.926110 8 N 5.649338 6.183123 2.983138 2.948952 2.508861 9 N 2.566267 5.588334 5.295669 4.211117 5.163576 10 N 9.354954 11.598172 12.197889 11.763789 12.728013 11 C 6.849221 6.489605 4.480094 4.013796 3.155278 12 C 6.915849 6.786971 3.016890 4.248666 3.757889 13 C 4.688218 6.141506 2.787936 2.416706 2.489206 14 C 3.360257 4.915383 2.988471 1.375851 1.905801 15 C 3.718560 3.691797 2.418230 2.488991 2.934353 16 C 3.604758 2.338439 3.608220 2.806027 3.149390 17 C 4.707849 1.342792 3.996190 4.132291 4.369056 18 C 5.620834 2.404251 3.561935 5.048828 5.322237 19 C 5.823641 3.587666 2.340769 4.871094 5.121905 20 C 5.120878 4.061212 1.350482 3.804452 4.060448 21 C 2.868653 4.867786 3.241455 2.399624 3.204974 22 C 1.742446 5.007870 4.655969 2.913078 3.869324 23 C 1.714434 5.994453 7.045702 4.523155 5.440984 24 C 2.542733 6.111961 6.619980 4.952348 5.915957 25 C 3.989326 7.101004 7.655713 6.409035 7.374321 26 C 4.705666 8.064376 9.002702 7.374486 8.331319 27 C 6.080911 9.115318 10.036150 8.708930 9.670814 28 C 6.766731 9.315250 9.904781 9.180267 10.145353 29 C 6.299620 8.505836 8.704468 8.434029 9.385376 30 C 4.983012 7.370326 7.497492 7.048898 7.999380 31 C 8.197667 10.560045 11.156644 10.608427 11.573047 32 H 7.361577 6.749524 5.444189 4.592657 3.649549 33 H 7.420145 7.277088 2.763070 4.940177 4.602369 34 H 3.020312 2.591755 4.487402 2.427916 2.779480 35 H 6.252587 2.667393 4.491046 6.024616 6.344363 36 H 3.734315 5.612580 3.021913 3.326653 4.056543 37 H 2.446131 6.592917 8.083348 5.293965 6.157519 38 H 4.432941 8.168780 9.356862 7.229679 8.159553 39 H 6.777875 9.927584 11.056984 9.500633 10.452826 40 H 7.123315 8.913857 8.831048 9.050150 9.980684 41 H 4.919713 6.874310 6.560292 6.602128 7.520923 42 H 5.273527 6.506829 2.257980 3.352410 3.524457 43 H 4.701566 6.969024 3.831067 2.598249 2.702392 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179797 6.620285 6.150421 0.000000 10 N 15.675325 14.237296 13.681880 7.618486 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408462 12 C 1.322811 2.200085 1.340435 7.192821 14.600893 13 C 3.609778 2.432694 1.452947 4.913489 12.373280 14 C 4.480032 2.870678 2.438154 3.779271 11.382424 15 C 4.920206 3.733265 3.284906 3.583804 10.937217 16 C 5.540577 4.214347 4.201180 3.987151 11.053400 17 C 6.129944 5.168323 5.137735 4.764632 11.237464 18 C 6.401281 5.841162 5.510304 5.019239 11.068125 19 C 5.660065 5.353035 4.748569 4.984228 11.299188 20 C 4.759448 4.262487 3.534945 4.476972 11.385059 21 C 5.776297 4.330836 3.759663 2.408742 9.954522 22 C 7.082729 5.393565 5.046729 1.301571 8.877422 23 C 9.192682 7.256219 7.183629 2.307075 7.767976 24 C 9.298504 7.566932 7.257401 1.377009 6.865712 25 C 10.624846 8.980261 8.586804 2.459437 5.389943 26 C 11.804064 10.040032 9.744989 3.737122 4.831753 27 C 13.037234 11.342108 10.982274 4.876710 3.509238 28 C 13.209749 11.690748 11.193869 5.074622 2.595205 29 C 12.175860 10.803568 10.209424 4.229427 3.510141 30 C 10.849860 9.430166 8.869357 2.845900 4.832852 31 C 14.567796 13.096793 12.564533 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560903 16.157628 33 H 2.150605 3.228113 2.128866 7.340349 14.523633 34 H 5.852002 4.199231 4.459640 4.091642 11.162901 35 H 7.436382 6.922608 6.593572 5.452764 10.782712 36 H 6.025197 4.877266 4.034289 2.572535 9.729356 37 H 10.053639 8.034617 8.076674 3.349953 7.730841 38 H 11.848691 9.954047 9.787930 4.091151 5.633081 39 H 13.947641 12.179435 11.880915 5.839066 3.491422 40 H 12.490690 11.277771 10.588470 4.862306 3.493120 41 H 10.072692 8.805412 8.150369 2.479521 5.649042 42 H 3.933690 3.307774 2.068832 4.963529 12.162904 43 H 4.155323 2.793132 2.085135 5.137869 12.490831 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056004 3.614084 1.517783 0.000000 15 C 4.654843 4.120626 2.693073 1.573477 0.000000 16 C 5.038172 5.037464 3.893087 2.590238 1.478392 17 C 5.759768 5.733847 4.989416 3.827471 2.450419 18 C 6.331664 5.873818 5.309212 4.374399 2.812933 19 C 5.818003 4.965173 4.518235 3.898670 2.437181 20 C 4.878538 3.906477 3.186189 2.687680 1.468870 21 C 5.475388 4.790911 2.598836 1.468531 1.585099 22 C 6.609712 6.175656 3.886447 2.620482 2.680355 23 C 8.506558 8.407137 6.088702 4.793846 4.887820 24 C 8.795549 8.379670 6.047574 4.835642 4.717468 25 C 10.194089 9.650830 7.331256 6.190360 5.944797 26 C 11.282937 10.868216 8.495769 7.333911 7.184846 27 C 12.573557 12.061114 9.705404 8.585064 8.351794 28 C 12.879499 12.170493 9.899549 8.852736 8.472507 29 C 11.946572 11.104252 8.927234 7.939519 7.458316 30 C 10.582913 9.801011 7.599443 6.570228 6.128435 31 C 14.275238 13.507069 11.260916 10.247766 9.827342 32 H 1.080222 3.136797 4.463228 4.872363 5.422548 33 H 3.150749 1.079561 2.876238 4.063185 4.429526 34 H 5.114275 5.456709 4.160448 2.759039 2.218837 35 H 7.388879 6.923181 6.350474 5.378567 3.808661 36 H 5.948077 4.887854 2.756672 2.177050 2.211845 37 H 9.280636 9.331255 7.031300 5.734907 5.865349 38 H 11.217275 10.980721 8.581529 7.387994 7.381967 39 H 13.426794 12.996861 10.610769 9.476787 9.301072 40 H 12.369691 11.384666 9.321268 8.419782 7.838622 41 H 9.905311 8.995738 6.904364 5.948975 5.399772 42 H 4.146002 2.666483 1.086265 2.176917 2.909636 43 H 3.904390 3.175230 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440045 2.729345 2.348784 1.337110 0.000000 21 C 2.639438 3.736329 4.063112 3.647043 2.644788 22 C 3.099943 4.140134 4.651129 4.587268 3.859704 23 C 4.749013 5.598102 6.322288 6.625512 6.125565 24 C 4.816379 5.541027 5.958178 6.140111 5.726284 25 C 6.051732 6.590610 6.814310 7.020268 6.768582 26 C 7.167289 7.706692 8.040104 8.342181 8.096252 27 C 8.355389 8.782960 8.981312 9.285641 9.141830 28 C 8.586529 8.895832 8.866699 9.092167 9.055751 29 C 7.690026 7.958434 7.780510 7.903594 7.898130 30 C 6.382144 6.755598 6.678155 6.778005 6.667376 31 C 9.942798 10.175710 10.061038 10.290402 10.328331 32 H 5.565062 6.211083 6.909977 6.552783 5.720058 33 H 5.519529 6.128498 6.022481 4.935714 3.927307 34 H 1.082042 2.111933 3.397448 3.859319 3.429716 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478514 4.389709 4.380089 3.703759 2.710567 37 H 5.578363 6.372506 7.184012 7.592886 7.136248 38 H 7.267363 7.897190 8.411169 8.766366 8.440123 39 H 9.239991 9.677555 9.946994 10.301795 10.149793 40 H 8.149646 8.314640 7.950062 7.997712 8.087958 41 H 5.790993 6.124968 5.892880 5.867923 5.777493 42 H 4.306615 5.248781 5.273361 4.272658 2.967533 43 H 4.679046 5.877248 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093686 4.721363 3.029042 2.508473 1.400524 27 C 7.279205 5.973952 4.410345 3.779689 2.421918 28 C 7.450841 6.309428 5.209886 4.270529 2.794739 29 C 6.491325 5.521344 4.950602 3.765264 2.421938 30 C 5.131735 4.136486 3.768441 2.486132 1.399974 31 C 8.829002 7.727454 6.621141 5.705850 4.230074 32 H 6.300758 7.323044 9.049692 9.458548 10.885556 33 H 5.007838 6.460120 8.795757 8.607185 9.783350 34 H 2.958775 3.073048 4.309346 4.679966 6.007755 35 H 4.901604 5.297831 6.721005 6.270117 6.935990 36 H 1.085128 2.129153 4.479520 3.911471 4.949045 37 H 4.931959 3.482944 1.080086 2.211126 2.943513 38 H 6.288587 4.840798 2.737948 2.738089 2.162529 39 H 8.220296 6.865584 5.071765 4.653484 3.404588 40 H 6.952163 6.157066 5.889973 4.632744 3.404698 41 H 4.482491 3.743039 4.034696 2.678468 2.147337 42 H 2.758341 4.153778 6.486904 6.217207 7.368729 43 H 3.079322 4.114849 6.092312 6.150170 7.437962 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916819 13.233462 13.607457 12.724222 11.350974 33 H 11.054333 12.178776 12.173412 11.038256 9.790361 34 H 6.978933 8.240002 8.645040 7.892903 6.566364 35 H 8.115265 8.935533 8.728714 7.652274 6.682542 36 H 6.252251 7.321419 7.322251 6.251568 4.964175 37 H 2.923179 4.253365 5.283258 5.303838 4.304297 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610638 9.731563 9.776895 8.708611 7.441566 43 H 8.506149 9.732147 10.013789 9.130592 7.814611 31 32 33 34 35 31 C 0.000000 32 H 15.015962 0.000000 33 H 13.462094 4.166288 0.000000 34 H 10.032722 5.508571 6.080838 0.000000 35 H 9.833114 7.931981 7.018386 4.190829 0.000000 36 H 8.640069 6.871125 4.871152 3.968235 5.152910 37 H 6.623103 9.745348 9.773920 5.012576 7.523077 38 H 4.583196 11.782323 11.260492 6.919309 8.556544 39 H 2.675308 14.049695 13.151007 9.044172 9.888530 40 H 2.676166 13.188685 11.224724 8.475907 7.744648 41 H 4.596527 10.717844 8.918596 6.129946 5.928213 42 H 11.084881 5.195144 2.573226 4.783075 6.261055 43 H 11.377239 4.811194 3.529844 4.756749 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590261 2.280082 0.000000 39 H 8.311051 4.707115 2.454273 0.000000 40 H 6.582313 6.321505 4.956177 4.302434 0.000000 41 H 4.185585 4.775826 4.295744 4.955198 2.475997 42 H 2.492355 7.493161 8.823860 10.686763 8.987026 43 H 3.221972 6.970030 8.510269 10.583706 9.587189 41 42 43 41 H 0.000000 42 H 6.647800 0.000000 43 H 7.215423 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252921 0.0642910 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3133720234 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2792410754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000006 0.000011 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2089 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1803 1311. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001656 -0.000000281 0.000000078 2 9 -0.000000248 -0.000002515 -0.000000211 3 9 -0.000001250 0.000001195 -0.000000081 4 8 0.000001563 0.000000718 0.000000121 5 1 0.000001745 0.000000626 0.000000171 6 7 0.000000422 0.000001887 0.000000258 7 7 0.000001275 0.000001233 0.000000125 8 7 0.000000613 0.000001959 0.000000270 9 7 0.000000016 -0.000000026 -0.000000144 10 7 -0.000001709 -0.000001522 -0.000000248 11 6 0.000001209 0.000001498 0.000000168 12 6 0.000000004 0.000002115 -0.000000047 13 6 0.000000360 0.000001943 0.000000238 14 6 0.000000299 0.000000694 0.000000109 15 6 -0.000000231 0.000000171 0.000000019 16 6 0.000000175 -0.000000853 -0.000000021 17 6 -0.000000312 -0.000001692 -0.000000109 18 6 -0.000001565 -0.000001361 -0.000000210 19 6 -0.000001862 -0.000000358 -0.000000205 20 6 -0.000001245 0.000000042 0.000000043 21 6 0.000000193 0.000000655 0.000000038 22 6 0.000000457 0.000000193 0.000000064 23 6 0.000001478 -0.000000734 0.000000004 24 6 0.000000449 -0.000000451 0.000000067 25 6 0.000000021 -0.000000680 -0.000000018 26 6 0.000000558 -0.000001013 -0.000000070 27 6 0.000000104 -0.000001198 -0.000000079 28 6 -0.000000862 -0.000001124 -0.000000172 29 6 -0.000001414 -0.000000782 -0.000000103 30 6 -0.000000948 -0.000000618 -0.000000110 31 6 -0.000001386 -0.000001305 -0.000000124 32 1 0.000001711 0.000001126 0.000000208 33 1 -0.000000686 0.000002524 0.000000156 34 1 0.000000897 -0.000000997 -0.000000025 35 1 -0.000001953 -0.000002004 -0.000000272 36 1 -0.000000507 0.000001102 0.000000065 37 1 0.000001952 -0.000001096 0.000000078 38 1 0.000001309 -0.000001123 0.000000003 39 1 0.000000505 -0.000001495 -0.000000069 40 1 -0.000002165 -0.000000690 -0.000000183 41 1 -0.000001347 -0.000000302 -0.000000131 42 1 -0.000000293 0.000002199 0.000000123 43 1 0.000001013 0.000002341 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002524 RMS 0.000001002 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 187 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -6.37D-12 DEPred=-3.13D-11 R= 2.03D-01 Trust test= 2.03D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.84180317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685474D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 -0.00000 0.00000 -0.00000 -0.00000 3.29274 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79153 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78909 0.00000 0.00000 0.00000 0.00000 2.78909 R37 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 -0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 -0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86591 A3 1.79411 0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87611 0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00736 0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 -0.00000 0.00000 0.00000 0.00000 2.02659 A27 2.16561 0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A30 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 -0.00000 0.00000 -0.00000 -0.00000 2.07570 A36 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A37 2.03795 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 -0.00000 -0.00000 2.16806 A40 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A41 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 -0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 -0.00000 0.00000 0.00000 0.00000 2.13131 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A49 1.99224 0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 -0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 -0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11847 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07692 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 -0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09597 0.00000 0.00000 -0.00000 -0.00000 2.09597 A76 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13316 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D4 3.12272 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0.00001 0.00001 1.21647 D23 2.27305 -0.00000 0.00000 0.00001 0.00001 2.27306 D24 0.12056 -0.00000 0.00000 0.00001 0.00001 0.12057 D25 -1.95257 0.00000 0.00000 0.00001 0.00001 -1.95256 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13095 -0.00000 0.00000 -0.00000 -0.00000 -3.13095 D28 -0.00265 -0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D30 1.17441 -0.00000 0.00000 0.00000 0.00000 1.17441 D31 -1.31615 -0.00000 0.00000 0.00000 0.00000 -1.31615 D32 -2.62172 -0.00000 0.00000 0.00000 0.00000 -2.62172 D33 -2.99868 0.00000 0.00000 0.00000 0.00000 -2.99868 D34 0.79394 -0.00000 0.00000 0.00000 0.00000 0.79394 D35 -0.51163 0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 -0.00000 0.00000 0.00000 0.00000 -0.90096 D37 2.89166 -0.00000 0.00000 0.00000 0.00000 2.89166 D38 1.58609 -0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03362 0.00000 0.00000 -0.00000 -0.00000 -0.03363 D40 -2.58405 0.00000 0.00000 -0.00000 -0.00000 -2.58405 D41 2.44631 0.00000 0.00000 -0.00000 -0.00000 2.44631 D42 -0.10412 0.00000 0.00000 -0.00000 -0.00000 -0.10412 D43 0.07995 -0.00000 0.00000 0.00000 0.00000 0.07996 D44 2.67474 -0.00000 0.00000 0.00000 0.00000 2.67474 D45 -2.39598 -0.00000 0.00000 0.00000 0.00000 -2.39598 D46 0.19881 -0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88747 -0.00000 0.00000 0.00000 0.00000 -2.88747 D48 0.27081 -0.00000 0.00000 -0.00000 -0.00000 0.27081 D49 -0.26608 0.00000 0.00000 -0.00000 -0.00000 -0.26608 D50 2.89220 -0.00000 0.00000 -0.00000 -0.00000 2.89220 D51 2.29320 0.00000 0.00000 -0.00000 -0.00000 2.29320 D52 -0.83170 0.00000 0.00000 -0.00000 -0.00000 -0.83170 D53 0.04287 -0.00000 0.00000 0.00000 0.00000 0.04287 D54 3.07868 -0.00000 0.00000 0.00000 0.00000 3.07869 D55 -2.52965 0.00000 0.00000 0.00000 0.00000 -2.52965 D56 0.50617 -0.00000 0.00000 0.00000 0.00000 0.50617 D57 1.20081 -0.00000 0.00000 -0.00000 -0.00000 1.20081 D58 -2.04656 -0.00000 0.00000 -0.00000 -0.00000 -2.04656 D59 -0.22920 -0.00000 0.00000 0.00000 0.00000 -0.22920 D60 -2.56899 -0.00000 0.00000 -0.00000 -0.00000 -2.56899 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05779 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 -0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02779 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48988 -0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69896 D73 2.78065 -0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06331 -0.00000 0.00000 -0.00003 -0.00003 -0.06334 D76 3.06189 -0.00000 0.00000 -0.00003 -0.00003 3.06186 D77 1.27089 -0.00000 0.00000 -0.00003 -0.00003 1.27086 D78 -1.88709 -0.00000 0.00000 -0.00003 -0.00003 -1.88712 D79 -2.67959 -0.00000 0.00000 -0.00003 -0.00003 -2.67962 D80 0.44560 -0.00000 0.00000 -0.00003 -0.00003 0.44558 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12180 -0.00000 0.00000 -0.00000 -0.00000 -3.12180 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95352 -0.00000 0.00000 -0.00004 -0.00004 -2.95355 D86 0.18848 -0.00000 0.00000 -0.00004 -0.00004 0.18844 D87 0.19841 -0.00000 0.00000 -0.00004 -0.00004 0.19837 D88 -2.94278 -0.00000 0.00000 -0.00004 -0.00004 -2.94282 D89 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02158 -0.00000 0.00000 -0.00000 -0.00000 0.02157 D91 0.00882 0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12042 -0.00000 0.00000 -0.00000 -0.00000 -3.12042 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13582 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.646983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707963 5.250806 7.303158 2 9 0 -1.091599 8.017340 3.885006 3 9 0 3.926263 9.708402 4.030376 4 8 0 3.114461 5.636650 4.849367 5 1 0 3.289094 5.419103 3.912039 6 7 0 5.231419 7.470085 0.931340 7 7 0 4.367703 6.040635 2.442275 8 7 0 4.965591 7.083355 3.067039 9 7 0 2.060484 7.508374 8.471421 10 7 0 -0.517232 9.401883 15.385995 11 6 0 4.551091 6.321898 1.164654 12 6 0 5.469530 7.922577 2.151333 13 6 0 4.957393 7.164415 4.517700 14 6 0 3.556718 6.923860 5.050528 15 6 0 2.444169 8.031703 4.946843 16 6 0 1.085404 7.559489 4.605650 17 6 0 0.142457 8.435515 4.209544 18 6 0 0.382995 9.854939 4.363781 19 6 0 1.671947 10.260641 4.334177 20 6 0 2.684613 9.396676 4.460416 21 6 0 3.107218 7.546369 6.302334 22 6 0 2.326189 6.878764 7.363685 23 6 0 1.051603 5.472499 8.871382 24 6 0 1.337692 6.723979 9.342312 25 6 0 0.940408 7.282712 10.649341 26 6 0 0.404670 6.470898 11.657018 27 6 0 0.025919 7.010889 12.875439 28 6 0 0.185327 8.382399 13.105172 29 6 0 0.726035 9.203120 12.109431 30 6 0 1.099187 8.652032 10.893627 31 6 0 -0.203192 8.946330 14.366609 32 1 0 4.181193 5.675173 0.382476 33 1 0 5.988407 8.832265 2.413411 34 1 0 0.853056 6.506270 4.692579 35 1 0 -0.451679 10.488674 4.658309 36 1 0 3.749223 8.320897 6.709074 37 1 0 0.490747 4.681494 9.347130 38 1 0 0.289624 5.404167 11.500271 39 1 0 -0.386641 6.375198 13.650438 40 1 0 0.850103 10.264874 12.289622 41 1 0 1.518373 9.281341 10.117840 42 1 0 5.348557 8.135777 4.806524 43 1 0 5.602517 6.381530 4.924338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212967 0.000000 3 F 5.958366 5.297147 0.000000 4 O 2.854506 4.928348 4.231895 0.000000 5 H 3.745395 5.093333 4.337981 0.977960 0.000000 6 N 7.611833 7.000299 4.039496 4.816007 4.106546 7 N 5.596984 5.982709 4.021126 2.743704 1.926112 8 N 5.649343 6.183118 2.983136 2.948954 2.508864 9 N 2.566267 5.588370 5.295672 4.211116 5.163575 10 N 9.354955 11.598259 12.197896 11.763788 12.728013 11 C 6.849222 6.489591 4.480088 4.013799 3.155282 12 C 6.915855 6.786974 3.016895 4.248670 3.757894 13 C 4.688227 6.141505 2.787935 2.416706 2.489209 14 C 3.360260 4.915383 2.988469 1.375852 1.905801 15 C 3.718549 3.691797 2.418230 2.488990 2.934348 16 C 3.604739 2.338439 3.608220 2.806026 3.149382 17 C 4.707826 1.342792 3.996190 4.132291 4.369048 18 C 5.620811 2.404251 3.561935 5.048828 5.322230 19 C 5.823624 3.587666 2.340769 4.871094 5.121900 20 C 5.120866 4.061212 1.350482 3.804451 4.060444 21 C 2.868654 4.867788 3.241453 2.399623 3.204973 22 C 1.742445 5.007878 4.655968 2.913077 3.869323 23 C 1.714434 5.994454 7.045700 4.523156 5.440984 24 C 2.542733 6.111991 6.619981 4.952348 5.915956 25 C 3.989326 7.101054 7.655717 6.409035 7.374321 26 C 4.705666 8.064396 9.002706 7.374487 8.331319 27 C 6.080912 9.115354 10.036154 8.708930 9.670814 28 C 6.766733 9.315325 9.904787 9.180266 10.145353 29 C 6.299622 8.505941 8.704475 8.434027 9.385376 30 C 4.983013 7.370424 7.497498 7.048896 7.999381 31 C 8.197668 10.560128 11.156651 10.608426 11.573048 32 H 7.361575 6.749503 5.444181 4.592659 3.649552 33 H 7.420153 7.277100 2.763084 4.940182 4.602375 34 H 3.020294 2.591754 4.487401 2.427916 2.779471 35 H 6.252562 2.667393 4.491046 6.024615 6.344356 36 H 3.734319 5.612581 3.021909 3.326653 4.056543 37 H 2.446131 6.592912 8.083344 5.293966 6.157518 38 H 4.432941 8.168765 9.356865 7.229681 8.159553 39 H 6.777875 9.927601 11.056988 9.500633 10.452825 40 H 7.123316 8.913989 8.831056 9.050148 9.980685 41 H 4.919715 6.874436 6.560299 6.602127 7.520924 42 H 5.273534 6.506830 2.257981 3.352410 3.524459 43 H 4.701582 6.969022 3.831067 2.598247 2.702395 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179800 6.620281 6.150418 0.000000 10 N 15.675327 14.237291 13.681871 7.618486 0.000000 11 C 1.354849 1.321006 2.090621 7.810231 15.408464 12 C 1.322811 2.200085 1.340435 7.192822 14.600889 13 C 3.609779 2.432695 1.452947 4.913482 12.373262 14 C 4.480034 2.870674 2.438154 3.779269 11.382422 15 C 4.920207 3.733255 3.284904 3.583816 10.937238 16 C 5.540577 4.214333 4.201176 3.987177 11.053447 17 C 6.129943 5.168307 5.137731 4.764664 11.237531 18 C 6.401281 5.841147 5.510300 5.019268 11.068191 19 C 5.660066 5.353022 4.748566 4.984248 11.299232 20 C 4.759449 4.262476 3.534943 4.476984 11.385083 21 C 5.776298 4.330833 3.759663 2.408742 9.954520 22 C 7.082732 5.393563 5.046728 1.301571 8.877422 23 C 9.192686 7.256219 7.183631 2.307075 7.767978 24 C 9.298507 7.566931 7.257400 1.377009 6.865713 25 C 10.624850 8.980258 8.586801 2.459437 5.389943 26 C 11.804069 10.040032 9.744991 3.737125 4.831753 27 C 13.037239 11.342107 10.982273 4.876712 3.509238 28 C 13.209752 11.690745 11.193863 5.074621 2.595205 29 C 12.175862 10.803562 10.209412 4.229425 3.510141 30 C 10.849862 9.430161 8.869346 2.845897 4.832852 31 C 14.567798 13.096789 12.564525 6.476510 1.159869 32 H 2.150799 2.100267 3.131315 8.560904 16.157634 33 H 2.150605 3.228113 2.128866 7.340351 14.523627 34 H 5.852001 4.199218 4.459636 4.091668 11.162948 35 H 7.436382 6.922593 6.593569 5.452795 10.782794 36 H 6.025197 4.877263 4.034289 2.572528 9.729343 37 H 10.053643 8.034618 8.076677 3.349953 7.730845 38 H 11.848699 9.954050 9.787939 4.091157 5.633080 39 H 13.947646 12.179435 11.880918 5.839068 3.491423 40 H 12.490690 11.277764 10.588453 4.862301 3.493120 41 H 10.072693 8.805405 8.150353 2.479514 5.649042 42 H 3.933690 3.307774 2.068832 4.963520 12.162882 43 H 4.155322 2.793136 2.085136 5.137857 12.490801 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056003 3.614087 1.517783 0.000000 15 C 4.654837 4.120631 2.693073 1.573477 0.000000 16 C 5.038163 5.037467 3.893086 2.590238 1.478392 17 C 5.759756 5.733851 4.989415 3.827470 2.450419 18 C 6.331653 5.873823 5.309211 4.374398 2.812933 19 C 5.817994 4.965178 4.518235 3.898669 2.437181 20 C 4.878530 3.906482 3.186189 2.687679 1.468870 21 C 5.475386 4.790915 2.598837 1.468531 1.585099 22 C 6.609711 6.175658 3.886446 2.620482 2.680357 23 C 8.506560 8.407141 6.088705 4.793847 4.887818 24 C 8.795550 8.379673 6.047570 4.835642 4.717476 25 C 10.194091 9.650830 7.331247 6.190360 5.944810 26 C 11.282939 10.868221 8.495770 7.333913 7.184853 27 C 12.573559 12.061117 9.705401 8.585065 8.351804 28 C 12.879501 12.170491 9.899534 8.852734 8.472526 29 C 11.946575 11.104245 8.927210 7.939514 7.458342 30 C 10.582915 9.801006 7.599421 6.570223 6.128460 31 C 14.275240 13.507066 11.260900 10.247764 9.827363 32 H 1.080222 3.136796 4.463228 4.872362 5.422539 33 H 3.150749 1.079561 2.876238 4.063189 4.429537 34 H 5.114266 5.456711 4.160447 2.759039 2.218837 35 H 7.388867 6.923186 6.350474 5.378566 3.808660 36 H 5.948075 4.887855 2.756674 2.177050 2.211845 37 H 9.280638 9.331260 7.031303 5.734908 5.865346 38 H 11.217278 10.980732 8.581541 7.388000 7.381966 39 H 13.426796 12.996867 10.610771 9.476790 9.301078 40 H 12.369693 11.384655 9.321237 8.419775 7.838655 41 H 9.905313 8.995728 6.904332 5.948967 5.399806 42 H 4.146002 2.666483 1.086265 2.176917 2.909637 43 H 3.904392 3.175227 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440045 2.729345 2.348784 1.337110 0.000000 21 C 2.639440 3.736330 4.063112 3.647042 2.644787 22 C 3.099950 4.140141 4.651134 4.587270 3.859705 23 C 4.749014 5.598102 6.322285 6.625508 6.125562 24 C 4.816398 5.541052 5.958199 6.140124 5.726292 25 C 6.051762 6.590650 6.814347 7.020292 6.768596 26 C 7.167302 7.706708 8.040118 8.342190 8.096258 27 C 8.355410 8.782988 8.981339 9.285658 9.141840 28 C 8.586570 8.895890 8.866756 9.092205 9.055772 29 C 7.690084 7.958517 7.780593 7.903649 7.898159 30 C 6.382201 6.755677 6.678233 6.778057 6.667404 31 C 9.942842 10.175774 10.061101 10.290444 10.328353 32 H 5.565048 6.211065 6.909960 6.552769 5.720047 33 H 5.519539 6.128510 6.022495 4.935729 3.927320 34 H 1.082041 2.111933 3.397448 3.859319 3.429716 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478515 4.389709 4.380088 3.703757 2.710564 37 H 5.578360 6.372501 7.184004 7.592879 7.136243 38 H 7.267357 7.897179 8.411158 8.766359 8.440122 39 H 9.240002 9.677568 9.947006 10.301804 10.149800 40 H 8.149718 8.314745 7.950169 7.997784 8.087995 41 H 5.791068 6.125074 5.892987 5.867995 5.777531 42 H 4.306615 5.248781 5.273362 4.272659 2.967534 43 H 4.679045 5.877247 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612342 2.217217 1.367415 0.000000 25 C 4.864263 3.588746 2.539758 1.475920 0.000000 26 C 6.093689 4.721366 3.029041 2.508474 1.400524 27 C 7.279207 5.973954 4.410345 3.779689 2.421919 28 C 7.450839 6.309428 5.209888 4.270529 2.794739 29 C 6.491320 5.521343 4.950605 3.765264 2.421939 30 C 5.131730 4.136484 3.768444 2.486132 1.399974 31 C 8.829000 7.727454 6.621143 5.705850 4.230074 32 H 6.300755 7.323043 9.049693 9.458550 10.885559 33 H 5.007843 6.460125 8.795763 8.607188 9.783351 34 H 2.958778 3.073058 4.309350 4.679988 6.007787 35 H 4.901604 5.297835 6.721000 6.270140 6.936033 36 H 1.085128 2.129152 4.479520 3.911467 4.949037 37 H 4.931958 3.482944 1.080086 2.211127 2.943515 38 H 6.288594 4.840803 2.737944 2.738090 2.162529 39 H 8.220300 6.865587 5.071764 4.653485 3.404588 40 H 6.952155 6.157063 5.889977 4.632744 3.404698 41 H 4.482482 3.743035 4.034700 2.678468 2.147337 42 H 2.758342 4.153777 6.486905 6.217201 7.368718 43 H 3.079324 4.114848 6.092316 6.150163 7.437946 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453979 1.435336 2.454436 3.720807 32 H 11.916820 13.233464 13.607462 12.724229 11.350980 33 H 11.054340 12.178781 12.173408 11.038246 9.790353 34 H 6.978948 8.240024 8.645083 7.892961 6.566420 35 H 8.115280 8.935564 8.728784 7.652377 6.682636 36 H 6.252253 7.321418 7.322240 6.251546 4.964153 37 H 2.923176 4.253364 5.283262 5.303844 4.304303 38 H 1.084307 2.131240 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872060 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610639 9.731559 9.776877 8.708581 7.441538 43 H 8.506149 9.732140 10.013764 9.130553 7.814574 31 32 33 34 35 31 C 0.000000 32 H 15.015968 0.000000 33 H 13.462089 4.166288 0.000000 34 H 10.032767 5.508557 6.080846 0.000000 35 H 9.833191 7.931963 7.018402 4.190829 0.000000 36 H 8.640057 6.871121 4.871156 3.968238 5.152908 37 H 6.623107 9.745349 9.773926 5.012577 7.523067 38 H 4.583196 11.782323 11.260507 6.919304 8.556528 39 H 2.675309 14.049696 13.151014 9.044184 9.888543 40 H 2.676166 13.188694 11.224708 8.475977 7.744783 41 H 4.596526 10.717853 8.918581 6.130019 5.928341 42 H 11.084861 5.195143 2.573226 4.783075 6.261056 43 H 11.377211 4.811197 3.529839 4.756748 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551780 0.000000 38 H 6.590274 2.280070 0.000000 39 H 8.311055 4.707111 2.454272 0.000000 40 H 6.582283 6.321513 4.956177 4.302434 0.000000 41 H 4.185549 4.775834 4.295744 4.955198 2.475997 42 H 2.492356 7.493163 8.823874 10.686765 8.986985 43 H 3.221976 6.970037 8.510286 10.583708 9.587137 41 42 43 41 H 0.000000 42 H 6.647759 0.000000 43 H 7.215372 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252911 0.0642908 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3127095190 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2785785889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000012 -0.000017 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1803 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2503 1729. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001672 -0.000000403 0.000000126 2 9 -0.000000028 -0.000002462 -0.000000156 3 9 -0.000001509 0.000001071 -0.000000005 4 8 0.000001564 0.000000765 0.000000060 5 1 0.000001762 0.000000636 0.000000218 6 7 0.000000371 0.000001961 0.000000129 7 7 0.000001492 0.000001368 0.000000107 8 7 0.000000522 0.000001863 0.000000250 9 7 -0.000000161 0.000000034 -0.000000049 10 7 -0.000001723 -0.000001502 -0.000000199 11 6 0.000001077 0.000001340 0.000000290 12 6 0.000000016 0.000002107 0.000000176 13 6 0.000000421 0.000002000 0.000000071 14 6 0.000000221 0.000000291 0.000000081 15 6 0.000000134 0.000000688 0.000000033 16 6 -0.000000013 -0.000000900 -0.000000049 17 6 -0.000000747 -0.000001712 -0.000000192 18 6 -0.000001298 -0.000001269 -0.000000194 19 6 -0.000001636 -0.000000777 -0.000000111 20 6 -0.000001328 0.000000457 -0.000000208 21 6 0.000000410 0.000000710 0.000000044 22 6 0.000000341 0.000000149 0.000000081 23 6 0.000001571 -0.000000620 0.000000018 24 6 0.000000408 -0.000000533 0.000000041 25 6 0.000000067 -0.000000643 -0.000000081 26 6 0.000000592 -0.000000991 -0.000000083 27 6 0.000000150 -0.000001133 -0.000000004 28 6 -0.000000871 -0.000001184 -0.000000159 29 6 -0.000001475 -0.000000790 -0.000000152 30 6 -0.000000982 -0.000000652 -0.000000104 31 6 -0.000001384 -0.000001335 -0.000000218 32 1 0.000001702 0.000001115 0.000000164 33 1 -0.000000661 0.000002583 0.000000165 34 1 0.000000872 -0.000001203 -0.000000007 35 1 -0.000002036 -0.000001974 -0.000000261 36 1 -0.000000474 0.000001086 0.000000105 37 1 0.000001972 -0.000001077 0.000000068 38 1 0.000001388 -0.000001156 0.000000034 39 1 0.000000582 -0.000001501 -0.000000056 40 1 -0.000002246 -0.000000667 -0.000000212 41 1 -0.000001419 -0.000000297 -0.000000144 42 1 -0.000000300 0.000002202 0.000000137 43 1 0.000000979 0.000002356 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002583 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000076 Search for a local minimum. Step number 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= 7.73D-12 DEPred=-1.65D-11 R=-4.69D-01 Trust test=-4.69D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.35330983D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29037 0.70963 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 -0.00000 0.00000 3.29274 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 0.00000 -0.00000 2.74567 R13 2.45961 0.00000 -0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 -0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R17 2.04007 0.00000 -0.00000 0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 -0.00000 0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 -0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 -0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73613 0.00000 -0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.387341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707990 5.250793 7.303166 2 9 0 -1.091597 8.017373 3.885044 3 9 0 3.926279 9.708398 4.030381 4 8 0 3.114454 5.636648 4.849359 5 1 0 3.289085 5.419102 3.912031 6 7 0 5.231398 7.470083 0.931329 7 7 0 4.367694 6.040628 2.442265 8 7 0 4.965585 7.083346 3.067028 9 7 0 2.060490 7.508370 8.471419 10 7 0 -0.517271 9.401891 15.385973 11 6 0 4.551074 6.321894 1.164644 12 6 0 5.469518 7.922571 2.151322 13 6 0 4.957395 7.164402 4.517690 14 6 0 3.556721 6.923854 5.050525 15 6 0 2.444180 8.031706 4.946853 16 6 0 1.085408 7.559504 4.605670 17 6 0 0.142465 8.435538 4.209573 18 6 0 0.383015 9.854960 4.363813 19 6 0 1.671970 10.260652 4.334201 20 6 0 2.684630 9.396680 4.460429 21 6 0 3.107235 7.546360 6.302336 22 6 0 2.326204 6.878756 7.363688 23 6 0 1.051624 5.472489 8.871388 24 6 0 1.337701 6.723973 9.342312 25 6 0 0.940407 7.282710 10.649336 26 6 0 0.404698 6.470892 11.657025 27 6 0 0.025937 7.010886 12.875441 28 6 0 0.185306 8.382403 13.105159 29 6 0 0.725987 9.203128 12.109405 30 6 0 1.099149 8.652038 10.893606 31 6 0 -0.203224 8.946337 14.366591 32 1 0 4.181171 5.675171 0.382466 33 1 0 5.988395 8.832259 2.413400 34 1 0 0.853053 6.506286 4.692597 35 1 0 -0.451652 10.488699 4.658350 36 1 0 3.749248 8.320880 6.709077 37 1 0 0.490771 4.681483 9.347138 38 1 0 0.289683 5.404155 11.500290 39 1 0 -0.386601 6.375191 13.650449 40 1 0 0.850025 10.264888 12.289585 41 1 0 1.518314 9.281349 10.117811 42 1 0 5.348566 8.135760 4.806515 43 1 0 5.602516 6.381512 4.924322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212985 0.000000 3 F 5.958370 5.297147 0.000000 4 O 2.854504 4.928348 4.231895 0.000000 5 H 3.745396 5.093340 4.337982 0.977960 0.000000 6 N 7.611831 7.000302 4.039494 4.816004 4.106542 7 N 5.596984 5.982724 4.021132 2.743704 1.926111 8 N 5.649339 6.183122 2.983137 2.948952 2.508862 9 N 2.566267 5.588343 5.295670 4.211117 5.163576 10 N 9.354955 11.598195 12.197892 11.763789 12.728013 11 C 6.849222 6.489603 4.480093 4.013797 3.155279 12 C 6.915851 6.786973 3.016891 4.248667 3.757890 13 C 4.688220 6.141506 2.787936 2.416706 2.489207 14 C 3.360257 4.915383 2.988471 1.375851 1.905801 15 C 3.718557 3.691797 2.418230 2.488991 2.934352 16 C 3.604753 2.338439 3.608220 2.806026 3.149389 17 C 4.707843 1.342792 3.996190 4.132291 4.369055 18 C 5.620828 2.404251 3.561935 5.048828 5.322236 19 C 5.823636 3.587665 2.340769 4.871094 5.121904 20 C 5.120875 4.061212 1.350482 3.804452 4.060447 21 C 2.868653 4.867786 3.241455 2.399624 3.204974 22 C 1.742446 5.007871 4.655969 2.913078 3.869324 23 C 1.714434 5.994452 7.045702 4.523155 5.440984 24 C 2.542733 6.111968 6.619981 4.952348 5.915957 25 C 3.989326 7.101016 7.655715 6.409035 7.374321 26 C 4.705666 8.064378 9.002704 7.374487 8.331320 27 C 6.080911 9.115325 10.036152 8.708931 9.670814 28 C 6.766732 9.315270 9.904783 9.180267 10.145354 29 C 6.299621 8.505866 8.704471 8.434028 9.385376 30 C 4.983012 7.370354 7.497495 7.048897 7.999381 31 C 8.197667 10.560067 11.156647 10.608427 11.573048 32 H 7.361577 6.749521 5.444187 4.592657 3.649550 33 H 7.420147 7.277091 2.763073 4.940179 4.602370 34 H 3.020307 2.591755 4.487402 2.427916 2.779479 35 H 6.252581 2.667393 4.491046 6.024616 6.344362 36 H 3.734316 5.612581 3.021914 3.326653 4.056543 37 H 2.446131 6.592915 8.083347 5.293966 6.157519 38 H 4.432941 8.168771 9.356863 7.229680 8.159554 39 H 6.777875 9.927584 11.056985 9.500633 10.452827 40 H 7.123315 8.913895 8.831051 9.050149 9.980685 41 H 4.919714 6.874347 6.560295 6.602128 7.520923 42 H 5.273528 6.506829 2.257980 3.352410 3.524457 43 H 4.701570 6.969023 3.831067 2.598249 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179798 6.620284 6.150420 0.000000 10 N 15.675326 14.237295 13.681877 7.618486 0.000000 11 C 1.354849 1.321005 2.090621 7.810231 15.408463 12 C 1.322811 2.200085 1.340435 7.192821 14.600892 13 C 3.609779 2.432694 1.452947 4.913487 12.373274 14 C 4.480032 2.870677 2.438154 3.779270 11.382424 15 C 4.920207 3.733264 3.284906 3.583806 10.937222 16 C 5.540578 4.214345 4.201180 3.987157 11.053412 17 C 6.129946 5.168320 5.137735 4.764640 11.237482 18 C 6.401282 5.841160 5.510303 5.019247 11.068143 19 C 5.660066 5.353032 4.748568 4.984234 11.299200 20 C 4.759449 4.262485 3.534945 4.476976 11.385066 21 C 5.776297 4.330836 3.759663 2.408742 9.954522 22 C 7.082730 5.393565 5.046729 1.301571 8.877422 23 C 9.192683 7.256219 7.183629 2.307075 7.767976 24 C 9.298505 7.566932 7.257401 1.377009 6.865713 25 C 10.624847 8.980261 8.586803 2.459437 5.389943 26 C 11.804066 10.040033 9.744990 3.737123 4.831753 27 C 13.037236 11.342109 10.982274 4.876711 3.509238 28 C 13.209750 11.690747 11.193867 5.074622 2.595205 29 C 12.175860 10.803566 10.209420 4.229426 3.510141 30 C 10.849860 9.430165 8.869354 2.845899 4.832852 31 C 14.567797 13.096793 12.564530 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560904 16.157631 33 H 2.150605 3.228113 2.128866 7.340349 14.523630 34 H 5.852003 4.199230 4.459639 4.091647 11.162913 35 H 7.436383 6.922606 6.593572 5.452772 10.782735 36 H 6.025197 4.877265 4.034289 2.572533 9.729352 37 H 10.053640 8.034618 8.076675 3.349953 7.730843 38 H 11.848694 9.954049 9.787934 4.091153 5.633081 39 H 13.947643 12.179436 11.880916 5.839067 3.491422 40 H 12.490690 11.277769 10.588465 4.862304 3.493120 41 H 10.072692 8.805410 8.150363 2.479519 5.649042 42 H 3.933690 3.307774 2.068832 4.963526 12.162898 43 H 4.155323 2.793133 2.085135 5.137865 12.490822 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056004 3.614085 1.517783 0.000000 15 C 4.654843 4.120628 2.693073 1.573477 0.000000 16 C 5.038172 5.037465 3.893087 2.590238 1.478392 17 C 5.759767 5.733849 4.989416 3.827471 2.450419 18 C 6.331663 5.873820 5.309212 4.374399 2.812933 19 C 5.818002 4.965174 4.518235 3.898670 2.437181 20 C 4.878537 3.906478 3.186189 2.687680 1.468869 21 C 5.475388 4.790912 2.598836 1.468531 1.585099 22 C 6.609712 6.175656 3.886446 2.620482 2.680355 23 C 8.506559 8.407138 6.088703 4.793846 4.887819 24 C 8.795549 8.379671 6.047573 4.835642 4.717470 25 C 10.194090 9.650830 7.331253 6.190360 5.944800 26 C 11.282938 10.868218 8.495770 7.333911 7.184847 27 C 12.573558 12.061115 9.705404 8.585064 8.351796 28 C 12.879500 12.170492 9.899544 8.852735 8.472511 29 C 11.946573 11.104249 8.927226 7.939517 7.458323 30 C 10.582914 9.801009 7.599436 6.570226 6.128441 31 C 14.275239 13.507068 11.260911 10.247765 9.827347 32 H 1.080222 3.136796 4.463228 4.872363 5.422547 33 H 3.150749 1.079561 2.876238 4.063186 4.429529 34 H 5.114275 5.456710 4.160448 2.759039 2.218837 35 H 7.388878 6.923183 6.350474 5.378567 3.808661 36 H 5.948077 4.887854 2.756672 2.177050 2.211845 37 H 9.280637 9.331256 7.031300 5.734907 5.865348 38 H 11.217276 10.980725 8.581533 7.387996 7.381966 39 H 13.426795 12.996863 10.610770 9.476788 9.301073 40 H 12.369692 11.384662 9.321258 8.419780 7.838631 41 H 9.905312 8.995734 6.904353 5.948972 5.399781 42 H 4.146002 2.666483 1.086265 2.176917 2.909636 43 H 3.904390 3.175229 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440045 2.729345 2.348784 1.337110 0.000000 21 C 2.639438 3.736329 4.063112 3.647044 2.644788 22 C 3.099944 4.140135 4.651131 4.587268 3.859705 23 C 4.749013 5.598101 6.322287 6.625511 6.125564 24 C 4.816383 5.541033 5.958184 6.140115 5.726287 25 C 6.051739 6.590620 6.814320 7.020275 6.768586 26 C 7.167290 7.706694 8.040107 8.342182 8.096253 27 C 8.355393 8.782965 8.981318 9.285645 9.141832 28 C 8.586539 8.895847 8.866715 9.092177 9.055757 29 C 7.690041 7.958457 7.780534 7.903610 7.898138 30 C 6.382160 6.755621 6.678178 6.778020 6.667384 31 C 9.942809 10.175727 10.061055 10.290414 10.328337 32 H 5.565061 6.211080 6.909975 6.552780 5.720056 33 H 5.519532 6.128501 6.022484 4.935718 3.927310 34 H 1.082042 2.111933 3.397448 3.859319 3.429716 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478514 4.389710 4.380090 3.703760 2.710567 37 H 5.578362 6.372505 7.184010 7.592885 7.136247 38 H 7.267358 7.897183 8.411164 8.766363 8.440123 39 H 9.239992 9.677555 9.946995 10.301796 10.149795 40 H 8.149666 8.314670 7.950094 7.997733 8.087969 41 H 5.791015 6.125000 5.892912 5.867946 5.777505 42 H 4.306614 5.248780 5.273361 4.272658 2.967533 43 H 4.679046 5.877248 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217217 1.367415 0.000000 25 C 4.864263 3.588746 2.539758 1.475920 0.000000 26 C 6.093687 4.721364 3.029042 2.508474 1.400524 27 C 7.279206 5.973953 4.410345 3.779689 2.421919 28 C 7.450840 6.309428 5.209887 4.270529 2.794739 29 C 6.491323 5.521344 4.950603 3.765264 2.421939 30 C 5.131734 4.136486 3.768442 2.486132 1.399974 31 C 8.829001 7.727454 6.621142 5.705850 4.230074 32 H 6.300758 7.323044 9.049693 9.458549 10.885557 33 H 5.007839 6.460121 8.795759 8.607186 9.783350 34 H 2.958775 3.073050 4.309346 4.679970 6.007763 35 H 4.901605 5.297832 6.721004 6.270124 6.936002 36 H 1.085128 2.129153 4.479520 3.911470 4.949043 37 H 4.931959 3.482944 1.080086 2.211126 2.943513 38 H 6.288590 4.840800 2.737947 2.738089 2.162529 39 H 8.220297 6.865585 5.071765 4.653484 3.404588 40 H 6.952160 6.157065 5.889975 4.632744 3.404698 41 H 4.482488 3.743037 4.034697 2.678468 2.147337 42 H 2.758341 4.153777 6.486904 6.217205 7.368726 43 H 3.079322 4.114849 6.092313 6.150168 7.437957 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453979 1.435336 2.454436 3.720807 32 H 11.916820 13.233463 13.607459 12.724224 11.350976 33 H 11.054335 12.178778 12.173410 11.038252 9.790358 34 H 6.978935 8.240006 8.645051 7.892918 6.566379 35 H 8.115267 8.935540 8.728733 7.652304 6.682569 36 H 6.252252 7.321419 7.322248 6.251561 4.964169 37 H 2.923178 4.253365 5.283260 5.303840 4.304299 38 H 1.084307 2.131240 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610639 9.731562 9.776890 8.708601 7.441557 43 H 8.506150 9.732146 10.013781 9.130580 7.814599 31 32 33 34 35 31 C 0.000000 32 H 15.015964 0.000000 33 H 13.462092 4.166288 0.000000 34 H 10.032733 5.508570 6.080841 0.000000 35 H 9.833135 7.931978 7.018390 4.190829 0.000000 36 H 8.640066 6.871124 4.871153 3.968235 5.152910 37 H 6.623104 9.745348 9.773921 5.012575 7.523075 38 H 4.583196 11.782324 11.260497 6.919304 8.556536 39 H 2.675308 14.049696 13.151009 9.044172 9.888531 40 H 2.676166 13.188688 11.224718 8.475926 7.744689 41 H 4.596527 10.717848 8.918590 6.129967 5.928252 42 H 11.084875 5.195144 2.573226 4.783074 6.261055 43 H 11.377231 4.811195 3.529843 4.756749 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590265 2.280078 0.000000 39 H 8.311053 4.707114 2.454273 0.000000 40 H 6.582304 6.321508 4.956177 4.302434 0.000000 41 H 4.185574 4.775829 4.295744 4.955198 2.475997 42 H 2.492355 7.493161 8.823865 10.686764 8.987012 43 H 3.221972 6.970032 8.510275 10.583708 9.587172 41 42 43 41 H 0.000000 42 H 6.647787 0.000000 43 H 7.215406 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252918 0.0642909 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3131671538 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2790362128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000006 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1803 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2503 1729. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001585 -0.000000351 0.000000073 2 9 -0.000000158 -0.000002511 -0.000000206 3 9 -0.000001298 0.000001159 -0.000000037 4 8 0.000001549 0.000000699 0.000000120 5 1 0.000001747 0.000000626 0.000000170 6 7 0.000000478 0.000001925 0.000000103 7 7 0.000001354 0.000001411 0.000000167 8 7 0.000000549 0.000001880 0.000000167 9 7 0.000000001 -0.000000031 -0.000000018 10 7 -0.000001737 -0.000001458 -0.000000085 11 6 0.000001139 0.000001352 0.000000261 12 6 -0.000000023 0.000002099 0.000000210 13 6 0.000000385 0.000001933 0.000000120 14 6 0.000000381 0.000000672 0.000000096 15 6 -0.000000136 0.000000232 0.000000019 16 6 0.000000074 -0.000000862 -0.000000031 17 6 -0.000000431 -0.000001612 -0.000000145 18 6 -0.000001447 -0.000001364 -0.000000213 19 6 -0.000001874 -0.000000535 -0.000000188 20 6 -0.000001276 0.000000248 -0.000000023 21 6 0.000000217 0.000000656 0.000000057 22 6 0.000000421 0.000000195 0.000000111 23 6 0.000001476 -0.000000686 0.000000007 24 6 0.000000489 -0.000000459 -0.000000021 25 6 0.000000039 -0.000000672 -0.000000074 26 6 0.000000480 -0.000001020 -0.000000023 27 6 0.000000087 -0.000000934 -0.000000016 28 6 -0.000000914 -0.000001054 0.000000028 29 6 -0.000001461 -0.000000928 0.000000103 30 6 -0.000000916 -0.000000573 -0.000000068 31 6 -0.000001222 -0.000001548 -0.000000685 32 1 0.000001713 0.000001121 0.000000173 33 1 -0.000000672 0.000002541 0.000000139 34 1 0.000000891 -0.000001080 -0.000000019 35 1 -0.000001962 -0.000001999 -0.000000285 36 1 -0.000000502 0.000001121 0.000000065 37 1 0.000001954 -0.000001090 0.000000062 38 1 0.000001269 -0.000001138 -0.000000024 39 1 0.000000495 -0.000001492 -0.000000132 40 1 -0.000002117 -0.000000725 -0.000000204 41 1 -0.000001317 -0.000000312 -0.000000127 42 1 -0.000000295 0.000002198 0.000000136 43 1 0.000000984 0.000002365 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002541 RMS 0.000000999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000097 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= 2.73D-12 DEPred=-4.39D-11 R=-6.22D-02 Trust test=-6.22D-02 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.31402669D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45509 0.54491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 -0.00000 0.00000 0.00000 3.29274 R2 3.23981 0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 0.00000 2.45961 R14 2.60217 -0.00000 -0.00000 0.00000 -0.00000 2.60217 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 -0.00000 0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 -0.00000 0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 -0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 -0.00000 0.00000 0.00000 2.04476 R28 2.73613 -0.00000 -0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 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0.00000 3.07868 D55 -2.52965 0.00000 0.00000 0.00000 0.00000 -2.52965 D56 0.50617 -0.00000 0.00000 0.00000 0.00000 0.50617 D57 1.20081 -0.00000 -0.00000 0.00000 0.00000 1.20081 D58 -2.04656 -0.00000 0.00000 -0.00000 0.00000 -2.04656 D59 -0.22920 -0.00000 0.00000 -0.00000 0.00000 -0.22920 D60 -2.56899 -0.00000 0.00000 -0.00000 -0.00000 -2.56899 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 -0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48988 -0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 -0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 0.00000 -0.00000 -0.00000 -0.00000 2.69896 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-0.00179 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 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=-3.524498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707974 5.250801 7.303161 2 9 0 -1.091599 8.017355 3.885021 3 9 0 3.926269 9.708401 4.030376 4 8 0 3.114457 5.636650 4.849363 5 1 0 3.289092 5.419102 3.912036 6 7 0 5.231410 7.470082 0.931336 7 7 0 4.367703 6.040629 2.442272 8 7 0 4.965589 7.083350 3.067035 9 7 0 2.060484 7.508373 8.471420 10 7 0 -0.517244 9.401884 15.385988 11 6 0 4.551087 6.321892 1.164651 12 6 0 5.469524 7.922574 2.151328 13 6 0 4.957393 7.164411 4.517696 14 6 0 3.556718 6.923858 5.050527 15 6 0 2.444174 8.031705 4.946847 16 6 0 1.085405 7.559496 4.605658 17 6 0 0.142460 8.435525 4.209556 18 6 0 0.383003 9.854949 4.363793 19 6 0 1.671956 10.260646 4.334185 20 6 0 2.684620 9.396679 4.460420 21 6 0 3.107224 7.546366 6.302335 22 6 0 2.326194 6.878762 7.363686 23 6 0 1.051611 5.472495 8.871384 24 6 0 1.337694 6.723977 9.342311 25 6 0 0.940406 7.282711 10.649338 26 6 0 0.404680 6.470896 11.657020 27 6 0 0.025926 7.010888 12.875440 28 6 0 0.185319 8.382400 13.105167 29 6 0 0.726016 9.203123 12.109421 30 6 0 1.099171 8.652034 10.893619 31 6 0 -0.203203 8.946332 14.366602 32 1 0 4.181189 5.675167 0.382473 33 1 0 5.988398 8.832264 2.413406 34 1 0 0.853054 6.506277 4.692586 35 1 0 -0.451668 10.488686 4.658325 36 1 0 3.749233 8.320891 6.709076 37 1 0 0.490758 4.681489 9.347133 38 1 0 0.289645 5.404162 11.500278 39 1 0 -0.386625 6.375195 13.650442 40 1 0 0.850073 10.264879 12.289608 41 1 0 1.518349 9.281344 10.117828 42 1 0 5.348560 8.135771 4.806520 43 1 0 5.602516 6.381525 4.924333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212975 0.000000 3 F 5.958369 5.297147 0.000000 4 O 2.854505 4.928348 4.231895 0.000000 5 H 3.745396 5.093339 4.337982 0.977960 0.000000 6 N 7.611831 7.000300 4.039494 4.816005 4.106543 7 N 5.596984 5.982720 4.021130 2.743704 1.926111 8 N 5.649341 6.183121 2.983136 2.948953 2.508862 9 N 2.566267 5.588358 5.295673 4.211116 5.163576 10 N 9.354955 11.598235 12.197897 11.763788 12.728013 11 C 6.849222 6.489600 4.480091 4.013797 3.155279 12 C 6.915852 6.786973 3.016891 4.248668 3.757891 13 C 4.688224 6.141506 2.787936 2.416706 2.489207 14 C 3.360258 4.915383 2.988470 1.375851 1.905801 15 C 3.718553 3.691797 2.418230 2.488990 2.934351 16 C 3.604745 2.338439 3.608220 2.806026 3.149387 17 C 4.707834 1.342792 3.996190 4.132291 4.369053 18 C 5.620819 2.404252 3.561935 5.048828 5.322235 19 C 5.823630 3.587665 2.340769 4.871094 5.121903 20 C 5.120871 4.061212 1.350482 3.804452 4.060447 21 C 2.868654 4.867787 3.241455 2.399624 3.204974 22 C 1.742446 5.007875 4.655970 2.913077 3.869324 23 C 1.714434 5.994454 7.045702 4.523155 5.440984 24 C 2.542733 6.111981 6.619982 4.952348 5.915957 25 C 3.989326 7.101038 7.655718 6.409035 7.374321 26 C 4.705666 8.064388 9.002707 7.374487 8.331319 27 C 6.080912 9.115343 10.036155 8.708930 9.670814 28 C 6.766732 9.315303 9.904788 9.180267 10.145354 29 C 6.299621 8.505912 8.704476 8.434028 9.385377 30 C 4.983013 7.370396 7.497499 7.048897 7.999382 31 C 8.197667 10.560104 11.156651 10.608426 11.573048 32 H 7.361576 6.749517 5.444185 4.592657 3.649550 33 H 7.420149 7.277093 2.763075 4.940179 4.602371 34 H 3.020299 2.591754 4.487401 2.427916 2.779477 35 H 6.252572 2.667393 4.491046 6.024616 6.344361 36 H 3.734317 5.612582 3.021914 3.326653 4.056543 37 H 2.446131 6.592915 8.083347 5.293966 6.157519 38 H 4.432941 8.168766 9.356866 7.229680 8.159554 39 H 6.777875 9.927594 11.056989 9.500633 10.452826 40 H 7.123316 8.913952 8.831057 9.050149 9.980686 41 H 4.919714 6.874401 6.560300 6.602127 7.520925 42 H 5.273531 6.506829 2.257980 3.352410 3.524457 43 H 4.701576 6.969023 3.831067 2.598249 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179799 6.620283 6.150419 0.000000 10 N 15.675326 14.237293 13.681873 7.618485 0.000000 11 C 1.354849 1.321005 2.090621 7.810231 15.408464 12 C 1.322811 2.200085 1.340435 7.192821 14.600889 13 C 3.609779 2.432694 1.452947 4.913484 12.373266 14 C 4.480033 2.870676 2.438154 3.779270 11.382422 15 C 4.920208 3.733262 3.284906 3.583812 10.937232 16 C 5.540578 4.214342 4.201179 3.987167 11.053433 17 C 6.129945 5.168317 5.137734 4.764653 11.237513 18 C 6.401282 5.841157 5.510303 5.019259 11.068174 19 C 5.660066 5.353030 4.748567 4.984242 11.299222 20 C 4.759449 4.262483 3.534944 4.476981 11.385078 21 C 5.776298 4.330835 3.759663 2.408742 9.954520 22 C 7.082730 5.393564 5.046728 1.301571 8.877422 23 C 9.192684 7.256219 7.183630 2.307075 7.767977 24 C 9.298506 7.566932 7.257400 1.377009 6.865712 25 C 10.624848 8.980260 8.586802 2.459437 5.389943 26 C 11.804067 10.040033 9.744990 3.737124 4.831753 27 C 13.037237 11.342108 10.982273 4.876711 3.509237 28 C 13.209751 11.690746 11.193864 5.074621 2.595204 29 C 12.175862 10.803565 10.209415 4.229425 3.510141 30 C 10.849861 9.430164 8.869350 2.845897 4.832852 31 C 14.567798 13.096791 12.564526 6.476510 1.159869 32 H 2.150799 2.100267 3.131315 8.560905 16.157634 33 H 2.150605 3.228113 2.128866 7.340349 14.523627 34 H 5.852002 4.199226 4.459638 4.091658 11.162934 35 H 7.436383 6.922603 6.593571 5.452785 10.782773 36 H 6.025198 4.877265 4.034289 2.572530 9.729346 37 H 10.053641 8.034617 8.076675 3.349953 7.730844 38 H 11.848696 9.954050 9.787936 4.091155 5.633080 39 H 13.947644 12.179435 11.880917 5.839068 3.491422 40 H 12.490691 11.277767 10.588458 4.862302 3.493120 41 H 10.072693 8.805408 8.150357 2.479516 5.649042 42 H 3.933690 3.307774 2.068832 4.963523 12.162888 43 H 4.155322 2.793134 2.085136 5.137860 12.490807 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056004 3.614085 1.517783 0.000000 15 C 4.654842 4.120629 2.693073 1.573477 0.000000 16 C 5.038170 5.037466 3.893087 2.590238 1.478392 17 C 5.759765 5.733850 4.989415 3.827471 2.450420 18 C 6.331661 5.873821 5.309212 4.374399 2.812933 19 C 5.818000 4.965175 4.518235 3.898670 2.437181 20 C 4.878535 3.906479 3.186189 2.687680 1.468870 21 C 5.475388 4.790913 2.598836 1.468531 1.585099 22 C 6.609712 6.175657 3.886446 2.620482 2.680356 23 C 8.506559 8.407139 6.088703 4.793846 4.887819 24 C 8.795550 8.379671 6.047571 4.835642 4.717473 25 C 10.194091 9.650830 7.331249 6.190360 5.944806 26 C 11.282939 10.868219 8.495770 7.333912 7.184851 27 C 12.573559 12.061115 9.705402 8.585064 8.351801 28 C 12.879501 12.170491 9.899538 8.852734 8.472520 29 C 11.946575 11.104246 8.927216 7.939516 7.458334 30 C 10.582916 9.801007 7.599427 6.570224 6.128453 31 C 14.275240 13.507066 11.260904 10.247764 9.827356 32 H 1.080222 3.136796 4.463228 4.872363 5.422546 33 H 3.150749 1.079561 2.876238 4.063187 4.429531 34 H 5.114272 5.456710 4.160448 2.759039 2.218838 35 H 7.388876 6.923184 6.350474 5.378566 3.808661 36 H 5.948076 4.887854 2.756672 2.177050 2.211845 37 H 9.280637 9.331257 7.031301 5.734907 5.865347 38 H 11.217277 10.980728 8.581538 7.387999 7.381966 39 H 13.426795 12.996865 10.610770 9.476789 9.301076 40 H 12.369694 11.384658 9.321245 8.419777 7.838645 41 H 9.905314 8.995730 6.904340 5.948969 5.399796 42 H 4.146002 2.666483 1.086265 2.176917 2.909636 43 H 3.904391 3.175229 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440045 2.729345 2.348784 1.337109 0.000000 21 C 2.639439 3.736330 4.063112 3.647043 2.644788 22 C 3.099947 4.140138 4.651133 4.587269 3.859705 23 C 4.749014 5.598102 6.322287 6.625510 6.125564 24 C 4.816391 5.541043 5.958193 6.140121 5.726291 25 C 6.051752 6.590637 6.814337 7.020286 6.768593 26 C 7.167296 7.706702 8.040114 8.342188 8.096257 27 C 8.355403 8.782979 8.981331 9.285654 9.141838 28 C 8.586558 8.895873 8.866741 9.092196 9.055767 29 C 7.690067 7.958494 7.780571 7.903635 7.898152 30 C 6.382184 6.755655 6.678212 6.778044 6.667397 31 C 9.942829 10.175756 10.061084 10.290434 10.328348 32 H 5.565058 6.211077 6.909972 6.552778 5.720054 33 H 5.519534 6.128503 6.022487 4.935720 3.927312 34 H 1.082042 2.111933 3.397448 3.859318 3.429716 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478515 4.389710 4.380090 3.703759 2.710567 37 H 5.578361 6.372504 7.184008 7.592883 7.136246 38 H 7.267356 7.897180 8.411161 8.766361 8.440123 39 H 9.239998 9.677563 9.947003 10.301802 10.149799 40 H 8.149697 8.314716 7.950141 7.997766 8.087986 41 H 5.791046 6.125044 5.892958 5.867977 5.777522 42 H 4.306614 5.248780 5.273361 4.272658 2.967532 43 H 4.679045 5.877248 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217217 1.367415 0.000000 25 C 4.864263 3.588746 2.539758 1.475920 0.000000 26 C 6.093688 4.721365 3.029041 2.508474 1.400524 27 C 7.279207 5.973954 4.410345 3.779689 2.421919 28 C 7.450840 6.309428 5.209887 4.270529 2.794739 29 C 6.491321 5.521343 4.950604 3.765264 2.421939 30 C 5.131732 4.136485 3.768443 2.486132 1.399974 31 C 8.829000 7.727453 6.621142 5.705850 4.230074 32 H 6.300757 7.323044 9.049692 9.458550 10.885559 33 H 5.007840 6.460122 8.795760 8.607186 9.783349 34 H 2.958776 3.073054 4.309348 4.679980 6.007776 35 H 4.901605 5.297834 6.721003 6.270134 6.936021 36 H 1.085128 2.129152 4.479520 3.911468 4.949040 37 H 4.931959 3.482944 1.080086 2.211127 2.943514 38 H 6.288593 4.840802 2.737945 2.738090 2.162529 39 H 8.220299 6.865586 5.071764 4.653484 3.404588 40 H 6.952157 6.157064 5.889976 4.632744 3.404698 41 H 4.482485 3.743036 4.034699 2.678468 2.147337 42 H 2.758341 4.153777 6.486904 6.217203 7.368721 43 H 3.079322 4.114848 6.092313 6.150164 7.437950 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916820 13.233464 13.607462 12.724229 11.350980 33 H 11.054337 12.178778 12.173408 11.038248 9.790354 34 H 6.978942 8.240016 8.645069 7.892943 6.566403 35 H 8.115276 8.935556 8.728765 7.652349 6.682610 36 H 6.252253 7.321419 7.322243 6.251552 4.964160 37 H 2.923176 4.253365 5.283261 5.303843 4.304302 38 H 1.084307 2.131240 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872060 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871268 3.392530 2.144843 1.083324 42 H 8.610639 9.731560 9.776882 8.708588 7.441545 43 H 8.506149 9.732141 10.013769 9.130562 7.814583 31 32 33 34 35 31 C 0.000000 32 H 15.015967 0.000000 33 H 13.462089 4.166288 0.000000 34 H 10.032753 5.508566 6.080842 0.000000 35 H 9.833171 7.931976 7.018393 4.190829 0.000000 36 H 8.640060 6.871124 4.871154 3.968237 5.152910 37 H 6.623106 9.745348 9.773923 5.012576 7.523073 38 H 4.583195 11.782323 11.260502 6.919302 8.556532 39 H 2.675308 14.049696 13.151011 9.044179 9.888539 40 H 2.676166 13.188694 11.224711 8.475956 7.744747 41 H 4.596526 10.717853 8.918584 6.129997 5.928307 42 H 11.084866 5.195144 2.573226 4.783075 6.261055 43 H 11.377217 4.811195 3.529842 4.756749 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590270 2.280073 0.000000 39 H 8.311054 4.707112 2.454272 0.000000 40 H 6.582291 6.321511 4.956177 4.302434 0.000000 41 H 4.185560 4.775833 4.295744 4.955198 2.475997 42 H 2.492355 7.493162 8.823870 10.686764 8.986995 43 H 3.221972 6.970033 8.510281 10.583706 9.587150 41 42 43 41 H 0.000000 42 H 6.647770 0.000000 43 H 7.215384 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252913 0.0642908 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3128309815 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2787000500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000002 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2895 952. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3132 2947. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001659 -0.000000373 0.000000134 2 9 -0.000000066 -0.000002464 -0.000000144 3 9 -0.000001402 0.000001108 -0.000000037 4 8 0.000001538 0.000000694 0.000000094 5 1 0.000001740 0.000000635 0.000000187 6 7 0.000000404 0.000001961 0.000000097 7 7 0.000001427 0.000001383 0.000000171 8 7 0.000000544 0.000001833 0.000000182 9 7 -0.000000102 0.000000029 -0.000000028 10 7 -0.000001735 -0.000001509 -0.000000245 11 6 0.000001123 0.000001388 0.000000272 12 6 -0.000000007 0.000002088 0.000000194 13 6 0.000000423 0.000001961 0.000000102 14 6 0.000000335 0.000000584 0.000000074 15 6 -0.000000026 0.000000371 -0.000000032 16 6 0.000000093 -0.000000910 -0.000000026 17 6 -0.000000646 -0.000001655 -0.000000200 18 6 -0.000001427 -0.000001350 -0.000000205 19 6 -0.000001767 -0.000000554 -0.000000141 20 6 -0.000001240 0.000000308 -0.000000098 21 6 0.000000227 0.000000667 0.000000088 22 6 0.000000438 0.000000145 0.000000053 23 6 0.000001534 -0.000000657 0.000000023 24 6 0.000000432 -0.000000517 0.000000041 25 6 0.000000052 -0.000000664 -0.000000059 26 6 0.000000621 -0.000001015 -0.000000080 27 6 0.000000146 -0.000001217 -0.000000051 28 6 -0.000000891 -0.000001138 -0.000000149 29 6 -0.000001456 -0.000000756 -0.000000166 30 6 -0.000000988 -0.000000645 -0.000000133 31 6 -0.000001373 -0.000001303 -0.000000109 32 1 0.000001703 0.000001129 0.000000173 33 1 -0.000000673 0.000002546 0.000000137 34 1 0.000000892 -0.000001100 -0.000000010 35 1 -0.000001989 -0.000001991 -0.000000254 36 1 -0.000000483 0.000001119 0.000000079 37 1 0.000001966 -0.000001080 0.000000057 38 1 0.000001365 -0.000001132 0.000000029 39 1 0.000000557 -0.000001508 -0.000000052 40 1 -0.000002231 -0.000000665 -0.000000209 41 1 -0.000001402 -0.000000293 -0.000000138 42 1 -0.000000300 0.000002195 0.000000140 43 1 0.000000988 0.000002353 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002546 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000051 Search for a local minimum. Step number 190 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 1.18D-11 DEPred=-3.52D-11 R=-3.35D-01 Trust test=-3.35D-01 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-7.50758963D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60949 0.39051 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 -0.00000 0.00000 0.00000 3.29274 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 -0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 -0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 -0.00000 0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 -0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00000 0.00000 2.97344 R22 2.77512 0.00000 -0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 -0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 0.00000 0.00000 2.77576 R25 2.99540 0.00000 -0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 -0.00000 0.00000 -0.00000 2.54480 R27 2.04476 0.00000 -0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 -0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 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0.00000 0.00882 D92 -3.12042 0.00000 0.00000 -0.00000 0.00000 -3.12042 D93 3.13435 -0.00000 -0.00000 0.00000 -0.00000 3.13435 D94 -0.00617 -0.00000 -0.00000 0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 -0.00000 0.00000 -0.00000 -0.00685 D96 3.13582 0.00000 -0.00000 0.00000 -0.00000 3.13582 D97 -0.00478 0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 -0.00000 0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 -0.00000 0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 -0.00000 0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 -0.00000 0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 -0.00000 -0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.151992D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707983 5.250797 7.303163 2 9 0 -1.091599 8.017362 3.885035 3 9 0 3.926272 9.708400 4.030375 4 8 0 3.114456 5.636649 4.849361 5 1 0 3.289091 5.419102 3.912033 6 7 0 5.231406 7.470082 0.931332 7 7 0 4.367701 6.040628 2.442269 8 7 0 4.965587 7.083349 3.067032 9 7 0 2.060487 7.508372 8.471419 10 7 0 -0.517257 9.401887 15.385981 11 6 0 4.551083 6.321892 1.164647 12 6 0 5.469521 7.922573 2.151324 13 6 0 4.957394 7.164408 4.517692 14 6 0 3.556720 6.923857 5.050526 15 6 0 2.444177 8.031706 4.946850 16 6 0 1.085406 7.559499 4.605665 17 6 0 0.142461 8.435530 4.209566 18 6 0 0.383007 9.854953 4.363805 19 6 0 1.671961 10.260648 4.334193 20 6 0 2.684623 9.396679 4.460423 21 6 0 3.107230 7.546363 6.302335 22 6 0 2.326199 6.878760 7.363687 23 6 0 1.051618 5.472492 8.871385 24 6 0 1.337698 6.723975 9.342311 25 6 0 0.940407 7.282710 10.649337 26 6 0 0.404684 6.470895 11.657020 27 6 0 0.025927 7.010888 12.875439 28 6 0 0.185313 8.382401 13.105163 29 6 0 0.726006 9.203125 12.109415 30 6 0 1.099165 8.652035 10.893614 31 6 0 -0.203212 8.946334 14.366596 32 1 0 4.181183 5.675167 0.382470 33 1 0 5.988396 8.832263 2.413402 34 1 0 0.853054 6.506280 4.692592 35 1 0 -0.451662 10.488691 4.658340 36 1 0 3.749241 8.320886 6.709076 37 1 0 0.490765 4.681486 9.347135 38 1 0 0.289656 5.404161 11.500281 39 1 0 -0.386621 6.375195 13.650443 40 1 0 0.850057 10.264882 12.289599 41 1 0 1.518339 9.281345 10.117822 42 1 0 5.348562 8.135768 4.806517 43 1 0 5.602517 6.381521 4.924328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212978 0.000000 3 F 5.958370 5.297146 0.000000 4 O 2.854505 4.928348 4.231895 0.000000 5 H 3.745396 5.093341 4.337981 0.977960 0.000000 6 N 7.611831 7.000305 4.039494 4.816004 4.106542 7 N 5.596984 5.982725 4.021130 2.743704 1.926110 8 N 5.649340 6.183123 2.983136 2.948953 2.508862 9 N 2.566267 5.588349 5.295673 4.211117 5.163576 10 N 9.354955 11.598213 12.197897 11.763788 12.728013 11 C 6.849222 6.489606 4.480091 4.013797 3.155279 12 C 6.915852 6.786975 3.016890 4.248668 3.757890 13 C 4.688222 6.141506 2.787936 2.416706 2.489207 14 C 3.360258 4.915383 2.988471 1.375851 1.905801 15 C 3.718555 3.691797 2.418230 2.488991 2.934352 16 C 3.604748 2.338439 3.608220 2.806027 3.149389 17 C 4.707837 1.342792 3.996190 4.132291 4.369055 18 C 5.620822 2.404252 3.561935 5.048829 5.322236 19 C 5.823632 3.587665 2.340769 4.871094 5.121904 20 C 5.120873 4.061212 1.350482 3.804452 4.060448 21 C 2.868654 4.867786 3.241456 2.399624 3.204974 22 C 1.742446 5.007872 4.655971 2.913078 3.869324 23 C 1.714434 5.994450 7.045703 4.523155 5.440984 24 C 2.542733 6.111972 6.619983 4.952349 5.915957 25 C 3.989326 7.101024 7.655718 6.409035 7.374321 26 C 4.705666 8.064377 9.002707 7.374487 8.331320 27 C 6.080911 9.115329 10.036156 8.708931 9.670815 28 C 6.766732 9.315284 9.904788 9.180267 10.145354 29 C 6.299621 8.505889 8.704476 8.434028 9.385377 30 C 4.983013 7.370376 7.497499 7.048897 7.999381 31 C 8.197667 10.560083 11.156651 10.608427 11.573048 32 H 7.361576 6.749524 5.444186 4.592657 3.649550 33 H 7.420148 7.277094 2.763073 4.940179 4.602370 34 H 3.020302 2.591755 4.487401 2.427916 2.779479 35 H 6.252575 2.667394 4.491046 6.024616 6.344363 36 H 3.734317 5.612581 3.021916 3.326653 4.056543 37 H 2.446131 6.592912 8.083348 5.293966 6.157519 38 H 4.432941 8.168761 9.356866 7.229681 8.159555 39 H 6.777875 9.927583 11.056989 9.500633 10.452827 40 H 7.123316 8.913926 8.831056 9.050149 9.980685 41 H 4.919714 6.874378 6.560300 6.602127 7.520924 42 H 5.273530 6.506829 2.257981 3.352411 3.524457 43 H 4.701573 6.969024 3.831067 2.598249 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179799 6.620284 6.150419 0.000000 10 N 15.675326 14.237294 13.681875 7.618485 0.000000 11 C 1.354849 1.321005 2.090621 7.810232 15.408464 12 C 1.322811 2.200085 1.340435 7.192821 14.600891 13 C 3.609778 2.432694 1.452947 4.913485 12.373269 14 C 4.480033 2.870677 2.438154 3.779270 11.382423 15 C 4.920209 3.733264 3.284906 3.583809 10.937227 16 C 5.540580 4.214346 4.201181 3.987162 11.053422 17 C 6.129949 5.168321 5.137736 4.764645 11.237496 18 C 6.401286 5.841161 5.510305 5.019251 11.068157 19 C 5.660068 5.353033 4.748569 4.984237 11.299210 20 C 4.759450 4.262485 3.534945 4.476979 11.385072 21 C 5.776298 4.330836 3.759663 2.408742 9.954521 22 C 7.082731 5.393565 5.046729 1.301571 8.877422 23 C 9.192684 7.256219 7.183630 2.307075 7.767977 24 C 9.298506 7.566932 7.257401 1.377009 6.865712 25 C 10.624848 8.980260 8.586803 2.459437 5.389943 26 C 11.804067 10.040033 9.744991 3.737124 4.831753 27 C 13.037237 11.342109 10.982274 4.876711 3.509237 28 C 13.209751 11.690747 11.193866 5.074621 2.595204 29 C 12.175862 10.803566 10.209417 4.229425 3.510141 30 C 10.849861 9.430165 8.869351 2.845898 4.832852 31 C 14.567798 13.096792 12.564528 6.476510 1.159869 32 H 2.150799 2.100267 3.131315 8.560905 16.157633 33 H 2.150605 3.228113 2.128866 7.340350 14.523629 34 H 5.852004 4.199229 4.459640 4.091652 11.162923 35 H 7.436387 6.922607 6.593573 5.452776 10.782751 36 H 6.025198 4.877265 4.034289 2.572532 9.729349 37 H 10.053641 8.034617 8.076675 3.349953 7.730844 38 H 11.848696 9.954050 9.787936 4.091155 5.633080 39 H 13.947644 12.179436 11.880917 5.839067 3.491422 40 H 12.490691 11.277768 10.588460 4.862303 3.493120 41 H 10.072693 8.805409 8.150359 2.479516 5.649042 42 H 3.933690 3.307774 2.068832 4.963524 12.162892 43 H 4.155322 2.793134 2.085135 5.137862 12.490813 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056004 3.614085 1.517783 0.000000 15 C 4.654844 4.120629 2.693073 1.573477 0.000000 16 C 5.038173 5.037467 3.893087 2.590238 1.478392 17 C 5.759769 5.733852 4.989416 3.827471 2.450420 18 C 6.331666 5.873823 5.309212 4.374399 2.812933 19 C 5.818003 4.965176 4.518235 3.898670 2.437181 20 C 4.878537 3.906480 3.186189 2.687680 1.468870 21 C 5.475388 4.790913 2.598836 1.468531 1.585099 22 C 6.609712 6.175657 3.886446 2.620482 2.680355 23 C 8.506559 8.407139 6.088703 4.793846 4.887819 24 C 8.795550 8.379672 6.047572 4.835642 4.717471 25 C 10.194091 9.650830 7.331251 6.190360 5.944803 26 C 11.282939 10.868220 8.495771 7.333912 7.184848 27 C 12.573559 12.061116 9.705403 8.585065 8.351798 28 C 12.879501 12.170492 9.899541 8.852735 8.472516 29 C 11.946575 11.104248 8.927220 7.939516 7.458329 30 C 10.582915 9.801008 7.599430 6.570225 6.128447 31 C 14.275240 13.507067 11.260907 10.247764 9.827351 32 H 1.080222 3.136797 4.463228 4.872363 5.422548 33 H 3.150749 1.079561 2.876238 4.063187 4.429531 34 H 5.114275 5.456711 4.160448 2.759039 2.218838 35 H 7.388881 6.923186 6.350474 5.378566 3.808660 36 H 5.948077 4.887855 2.756672 2.177050 2.211845 37 H 9.280637 9.331257 7.031301 5.734907 5.865348 38 H 11.217277 10.980728 8.581538 7.387998 7.381965 39 H 13.426796 12.996865 10.610771 9.476789 9.301073 40 H 12.369693 11.384660 9.321249 8.419778 7.838639 41 H 9.905314 8.995732 6.904345 5.948970 5.399790 42 H 4.146002 2.666483 1.086265 2.176917 2.909635 43 H 3.904391 3.175229 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639438 3.736329 4.063112 3.647043 2.644788 22 C 3.099945 4.140136 4.651131 4.587268 3.859705 23 C 4.749012 5.598100 6.322285 6.625509 6.125564 24 C 4.816386 5.541036 5.958186 6.140117 5.726289 25 C 6.051745 6.590627 6.814326 7.020280 6.768590 26 C 7.167291 7.706694 8.040106 8.342183 8.096255 27 C 8.355396 8.782969 8.981321 9.285647 9.141835 28 C 8.586548 8.895859 8.866726 9.092186 9.055762 29 C 7.690055 7.958476 7.780553 7.903623 7.898146 30 C 6.382173 6.755638 6.678196 6.778033 6.667392 31 C 9.942818 10.175739 10.061067 10.290423 10.328343 32 H 5.565062 6.211083 6.909977 6.552782 5.720057 33 H 5.519534 6.128504 6.022488 4.935720 3.927312 34 H 1.082042 2.111933 3.397448 3.859318 3.429716 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478515 4.389710 4.380090 3.703760 2.710568 37 H 5.578360 6.372502 7.184007 7.592882 7.136247 38 H 7.267354 7.897176 8.411157 8.766359 8.440122 39 H 9.239992 9.677554 9.946994 10.301796 10.149796 40 H 8.149683 8.314695 7.950119 7.997751 8.087979 41 H 5.791033 6.125025 5.892938 5.867964 5.777515 42 H 4.306614 5.248780 5.273360 4.272657 2.967532 43 H 4.679046 5.877248 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217217 1.367415 0.000000 25 C 4.864263 3.588746 2.539758 1.475920 0.000000 26 C 6.093688 4.721365 3.029042 2.508474 1.400524 27 C 7.279207 5.973954 4.410345 3.779689 2.421919 28 C 7.450840 6.309428 5.209887 4.270529 2.794739 29 C 6.491322 5.521343 4.950604 3.765264 2.421939 30 C 5.131732 4.136485 3.768443 2.486132 1.399974 31 C 8.829001 7.727453 6.621142 5.705850 4.230074 32 H 6.300758 7.323045 9.049693 9.458550 10.885559 33 H 5.007840 6.460122 8.795760 8.607186 9.783350 34 H 2.958776 3.073051 4.309346 4.679974 6.007769 35 H 4.901604 5.297831 6.721001 6.270126 6.936008 36 H 1.085128 2.129153 4.479520 3.911469 4.949041 37 H 4.931959 3.482944 1.080086 2.211126 2.943514 38 H 6.288592 4.840802 2.737946 2.738090 2.162529 39 H 8.220298 6.865586 5.071764 4.653484 3.404588 40 H 6.952158 6.157064 5.889976 4.632744 3.404698 41 H 4.482486 3.743036 4.034699 2.678468 2.147337 42 H 2.758340 4.153777 6.486904 6.217204 7.368724 43 H 3.079321 4.114848 6.092313 6.150166 7.437953 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916820 13.233464 13.607461 12.724228 11.350979 33 H 11.054337 12.178779 12.173409 11.038250 9.790356 34 H 6.978936 8.240009 8.645059 7.892932 6.566392 35 H 8.115266 8.935542 8.728746 7.652326 6.682590 36 H 6.252254 7.321420 7.322246 6.251556 4.964163 37 H 2.923177 4.253365 5.283261 5.303842 4.304301 38 H 1.084307 2.131240 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872060 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871268 3.392530 2.144843 1.083324 42 H 8.610640 9.731562 9.776885 8.708593 7.441550 43 H 8.506151 9.732144 10.013774 9.130569 7.814588 31 32 33 34 35 31 C 0.000000 32 H 15.015966 0.000000 33 H 13.462091 4.166288 0.000000 34 H 10.032742 5.508570 6.080842 0.000000 35 H 9.833150 7.931982 7.018393 4.190829 0.000000 36 H 8.640063 6.871124 4.871154 3.968236 5.152910 37 H 6.623105 9.745348 9.773922 5.012574 7.523071 38 H 4.583195 11.782323 11.260501 6.919300 8.556527 39 H 2.675308 14.049696 13.151012 9.044173 9.888528 40 H 2.676166 13.188692 11.224714 8.475943 7.744720 41 H 4.596526 10.717851 8.918586 6.129984 5.928282 42 H 11.084870 5.195144 2.573226 4.783074 6.261054 43 H 11.377223 4.811195 3.529842 4.756749 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590270 2.280074 0.000000 39 H 8.311055 4.707112 2.454272 0.000000 40 H 6.582296 6.321510 4.956177 4.302434 0.000000 41 H 4.185565 4.775832 4.295744 4.955198 2.475997 42 H 2.492354 7.493162 8.823870 10.686766 8.987001 43 H 3.221971 6.970033 8.510281 10.583709 9.587157 41 42 43 41 H 0.000000 42 H 6.647776 0.000000 43 H 7.215391 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252915 0.0642909 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3129823169 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2788513825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1311. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2680 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2449 2228. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001604 -0.000000351 0.000000112 2 9 -0.000000006 -0.000002464 -0.000000165 3 9 -0.000001455 0.000001087 0.000000025 4 8 0.000001530 0.000000652 0.000000103 5 1 0.000001736 0.000000649 0.000000201 6 7 0.000000435 0.000001927 0.000000074 7 7 0.000001418 0.000001429 0.000000190 8 7 0.000000519 0.000001799 0.000000180 9 7 -0.000000051 0.000000044 0.000000049 10 7 -0.000001698 -0.000001520 -0.000000219 11 6 0.000001146 0.000001379 0.000000263 12 6 -0.000000041 0.000002105 0.000000225 13 6 0.000000427 0.000001955 0.000000082 14 6 0.000000429 0.000000619 0.000000071 15 6 -0.000000023 0.000000396 0.000000011 16 6 0.000000078 -0.000000926 -0.000000018 17 6 -0.000000755 -0.000001624 -0.000000228 18 6 -0.000001385 -0.000001353 -0.000000235 19 6 -0.000001711 -0.000000668 -0.000000144 20 6 -0.000001230 0.000000425 -0.000000130 21 6 0.000000196 0.000000663 0.000000109 22 6 0.000000429 0.000000107 0.000000005 23 6 0.000001507 -0.000000625 0.000000012 24 6 0.000000427 -0.000000556 0.000000045 25 6 0.000000044 -0.000000660 -0.000000079 26 6 0.000000561 -0.000000999 -0.000000086 27 6 0.000000113 -0.000001212 -0.000000070 28 6 -0.000000876 -0.000001143 -0.000000139 29 6 -0.000001403 -0.000000777 -0.000000144 30 6 -0.000000954 -0.000000644 -0.000000119 31 6 -0.000001388 -0.000001301 -0.000000142 32 1 0.000001713 0.000001122 0.000000170 33 1 -0.000000668 0.000002558 0.000000134 34 1 0.000000884 -0.000001140 -0.000000010 35 1 -0.000002008 -0.000001978 -0.000000270 36 1 -0.000000494 0.000001133 0.000000068 37 1 0.000001977 -0.000001070 0.000000049 38 1 0.000001321 -0.000001124 0.000000013 39 1 0.000000528 -0.000001500 -0.000000066 40 1 -0.000002180 -0.000000672 -0.000000189 41 1 -0.000001372 -0.000000298 -0.000000121 42 1 -0.000000299 0.000002196 0.000000142 43 1 0.000000976 0.000002360 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002558 RMS 0.000001002 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 191 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 1.82D-12 DEPred=-8.15D-12 R=-2.23D-01 Trust test=-2.23D-01 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.94294810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685488D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 0.00000 0.00000 3.29274 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78909 -0.00000 0.00000 0.00000 0.00000 2.78909 R37 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 -0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27741 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 -0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 0.00000 0.00000 -0.00000 -0.00000 1.87611 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00736 0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 -0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 -0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07603 -0.00000 0.00000 0.00000 0.00000 2.07603 A30 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03795 0.00000 0.00000 0.00000 0.00000 2.03795 A38 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 0.00000 0.00000 -0.00000 -0.00000 2.16806 A40 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A41 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 0.00000 0.00000 2.10335 A44 2.19285 -0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 0.00000 0.00000 0.00000 0.00000 2.13131 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A54 2.24876 -0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 -0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11847 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07692 -0.00000 0.00000 -0.00000 -0.00000 2.07692 A61 2.10760 0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 -0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 -0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A76 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D3 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D4 3.12272 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.44631 D42 -0.10411 0.00000 0.00000 -0.00000 -0.00000 -0.10412 D43 0.07995 -0.00000 0.00000 0.00000 0.00000 0.07996 D44 2.67474 -0.00000 0.00000 0.00000 0.00000 2.67474 D45 -2.39598 -0.00000 0.00000 0.00000 0.00000 -2.39597 D46 0.19881 -0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88747 0.00000 0.00000 0.00000 0.00000 -2.88747 D48 0.27081 -0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26608 0.00000 0.00000 0.00000 0.00000 -0.26608 D50 2.89220 -0.00000 0.00000 0.00000 0.00000 2.89220 D51 2.29320 0.00000 0.00000 0.00000 0.00000 2.29321 D52 -0.83170 0.00000 0.00000 0.00000 0.00000 -0.83170 D53 0.04287 -0.00000 0.00000 -0.00000 -0.00000 0.04286 D54 3.07868 -0.00000 0.00000 -0.00000 -0.00000 3.07868 D55 -2.52965 0.00000 0.00000 -0.00000 -0.00000 -2.52965 D56 0.50617 -0.00000 0.00000 -0.00000 -0.00000 0.50617 D57 1.20081 -0.00000 0.00000 -0.00001 -0.00001 1.20080 D58 -2.04656 -0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22920 -0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56899 -0.00000 0.00000 -0.00000 -0.00000 -2.56899 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48988 D70 -2.47649 -0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69896 D73 2.78065 -0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 -0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06332 -0.00000 0.00000 -0.00002 -0.00002 -0.06335 D76 3.06187 -0.00000 0.00000 -0.00002 -0.00002 3.06185 D77 1.27088 -0.00000 0.00000 -0.00002 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-0.00685 D96 3.13582 -0.00000 0.00000 0.00000 0.00000 3.13582 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00421 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.541524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707946 5.250814 7.303152 2 9 0 -1.091599 8.017330 3.884975 3 9 0 3.926258 9.708406 4.030375 4 8 0 3.114459 5.636654 4.849369 5 1 0 3.289102 5.419103 3.912044 6 7 0 5.231428 7.470080 0.931347 7 7 0 4.367720 6.040629 2.442285 8 7 0 4.965595 7.083356 3.067047 9 7 0 2.060472 7.508379 8.471420 10 7 0 -0.517195 9.401869 15.386016 11 6 0 4.551110 6.321887 1.164664 12 6 0 5.469530 7.922579 2.151339 13 6 0 4.957389 7.164422 4.517707 14 6 0 3.556712 6.923866 5.050530 15 6 0 2.444162 8.031706 4.946838 16 6 0 1.085399 7.559488 4.605638 17 6 0 0.142453 8.435510 4.209521 18 6 0 0.382987 9.854935 4.363754 19 6 0 1.671939 10.260640 4.334157 20 6 0 2.684605 9.396679 4.460407 21 6 0 3.107206 7.546376 6.302332 22 6 0 2.326175 6.878771 7.363682 23 6 0 1.051589 5.472505 8.871378 24 6 0 1.337680 6.723983 9.342310 25 6 0 0.940403 7.282713 10.649342 26 6 0 0.404659 6.470899 11.657016 27 6 0 0.025919 7.010887 12.875442 28 6 0 0.185342 8.382393 13.105183 29 6 0 0.726055 9.203115 12.109445 30 6 0 1.099197 8.652031 10.893636 31 6 0 -0.203166 8.946321 14.366625 32 1 0 4.181221 5.675156 0.382487 33 1 0 5.988397 8.832274 2.413416 34 1 0 0.853054 6.506268 4.692569 35 1 0 -0.451690 10.488669 4.658273 36 1 0 3.749208 8.320906 6.709074 37 1 0 0.490734 4.681500 9.347126 38 1 0 0.289601 5.404170 11.500263 39 1 0 -0.386645 6.375195 13.650438 40 1 0 0.850135 10.264866 12.289642 41 1 0 1.518387 9.281339 10.117852 42 1 0 5.348549 8.135786 4.806530 43 1 0 5.602514 6.381541 4.924352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212964 0.000000 3 F 5.958365 5.297147 0.000000 4 O 2.854506 4.928346 4.231895 0.000000 5 H 3.745395 5.093335 4.337983 0.977960 0.000000 6 N 7.611830 7.000291 4.039498 4.816004 4.106542 7 N 5.596984 5.982714 4.021133 2.743704 1.926111 8 N 5.649343 6.183115 2.983138 2.948953 2.508862 9 N 2.566267 5.588386 5.295674 4.211116 5.163576 10 N 9.354956 11.598311 12.197902 11.763787 12.728014 11 C 6.849220 6.489591 4.480095 4.013797 3.155279 12 C 6.915853 6.786965 3.016893 4.248668 3.757891 13 C 4.688228 6.141503 2.787935 2.416706 2.489207 14 C 3.360259 4.915382 2.988469 1.375851 1.905801 15 C 3.718547 3.691797 2.418230 2.488990 2.934351 16 C 3.604736 2.338439 3.608220 2.806026 3.149385 17 C 4.707824 1.342791 3.996190 4.132290 4.369051 18 C 5.620811 2.404252 3.561935 5.048828 5.322232 19 C 5.823623 3.587665 2.340769 4.871093 5.121902 20 C 5.120865 4.061212 1.350482 3.804452 4.060447 21 C 2.868654 4.867790 3.241452 2.399623 3.204973 22 C 1.742446 5.007883 4.655968 2.913077 3.869324 23 C 1.714434 5.994464 7.045700 4.523155 5.440984 24 C 2.542733 6.112008 6.619983 4.952348 5.915957 25 C 3.989327 7.101081 7.655720 6.409034 7.374321 26 C 4.705666 8.064419 9.002709 7.374486 8.331319 27 C 6.080912 9.115386 10.036158 8.708929 9.670814 28 C 6.766733 9.315368 9.904792 9.180266 10.145355 29 C 6.299622 8.505989 8.704481 8.434027 9.385379 30 C 4.983014 7.370465 7.497503 7.048896 7.999383 31 C 8.197668 10.560176 11.156656 10.608425 11.573049 32 H 7.361574 6.749507 5.444190 4.592657 3.649550 33 H 7.420150 7.277085 2.763075 4.940179 4.602371 34 H 3.020290 2.591754 4.487402 2.427915 2.779474 35 H 6.252563 2.667394 4.491046 6.024615 6.344359 36 H 3.734320 5.612584 3.021909 3.326653 4.056543 37 H 2.446130 6.592923 8.083345 5.293965 6.157518 38 H 4.432941 8.168778 9.356867 7.229680 8.159553 39 H 6.777875 9.927629 11.056991 9.500631 10.452825 40 H 7.123317 8.914044 8.831063 9.050148 9.980688 41 H 4.919716 6.874482 6.560305 6.602127 7.520927 42 H 5.273536 6.506828 2.257978 3.352410 3.524457 43 H 4.701584 6.969021 3.831065 2.598248 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179799 6.620283 6.150417 0.000000 10 N 15.675328 14.237292 13.681867 7.618485 0.000000 11 C 1.354849 1.321005 2.090621 7.810232 15.408467 12 C 1.322811 2.200085 1.340435 7.192820 14.600885 13 C 3.609779 2.432694 1.452947 4.913479 12.373252 14 C 4.480032 2.870676 2.438154 3.779269 11.382420 15 C 4.920207 3.733262 3.284905 3.583820 10.937249 16 C 5.540574 4.214340 4.201177 3.987185 11.053471 17 C 6.129938 5.168313 5.137730 4.764677 11.237572 18 C 6.401275 5.841154 5.510299 5.019283 11.068236 19 C 5.660062 5.353028 4.748565 4.984259 11.299264 20 C 4.759448 4.262483 3.534944 4.476990 11.385099 21 C 5.776298 4.330835 3.759663 2.408742 9.954519 22 C 7.082730 5.393564 5.046728 1.301571 8.877422 23 C 9.192684 7.256219 7.183630 2.307075 7.767979 24 C 9.298507 7.566932 7.257399 1.377009 6.865713 25 C 10.624849 8.980260 8.586799 2.459436 5.389943 26 C 11.804068 10.040032 9.744989 3.737125 4.831753 27 C 13.037238 11.342107 10.982270 4.876712 3.509238 28 C 13.209753 11.690746 11.193860 5.074621 2.595204 29 C 12.175863 10.803565 10.209409 4.229424 3.510141 30 C 10.849863 9.430164 8.869344 2.845895 4.832852 31 C 14.567799 13.096790 12.564521 6.476509 1.159869 32 H 2.150799 2.100267 3.131315 8.560907 16.157642 33 H 2.150605 3.228112 2.128866 7.340347 14.523619 34 H 5.851998 4.199223 4.459635 4.091675 11.162970 35 H 7.436376 6.922599 6.593568 5.452813 10.782851 36 H 6.025198 4.877265 4.034289 2.572526 9.729337 37 H 10.053640 8.034617 8.076675 3.349953 7.730847 38 H 11.848697 9.954049 9.787937 4.091158 5.633080 39 H 13.947644 12.179434 11.880915 5.839068 3.491422 40 H 12.490693 11.277767 10.588450 4.862300 3.493120 41 H 10.072695 8.805409 8.150351 2.479513 5.649042 42 H 3.933691 3.307774 2.068832 4.963518 12.162871 43 H 4.155323 2.793133 2.085135 5.137851 12.490782 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056004 3.614085 1.517783 0.000000 15 C 4.654842 4.120627 2.693073 1.573477 0.000000 16 C 5.038166 5.037462 3.893086 2.590238 1.478392 17 C 5.759758 5.733843 4.989414 3.827471 2.450420 18 C 6.331655 5.873815 5.309211 4.374399 2.812934 19 C 5.817997 4.965171 4.518234 3.898669 2.437181 20 C 4.878536 3.906478 3.186189 2.687680 1.468870 21 C 5.475388 4.790913 2.598837 1.468531 1.585099 22 C 6.609712 6.175656 3.886445 2.620482 2.680358 23 C 8.506559 8.407139 6.088703 4.793847 4.887820 24 C 8.795551 8.379670 6.047567 4.835642 4.717480 25 C 10.194093 9.650828 7.331243 6.190359 5.944817 26 C 11.282939 10.868219 8.495767 7.333912 7.184858 27 C 12.573560 12.061114 9.705396 8.585064 8.351811 28 C 12.879504 12.170488 9.899527 8.852733 8.472535 29 C 11.946579 11.104242 8.927202 7.939513 7.458353 30 C 10.582919 9.801003 7.599414 6.570222 6.128470 31 C 14.275243 13.507062 11.260891 10.247762 9.827373 32 H 1.080222 3.136796 4.463228 4.872363 5.422546 33 H 3.150749 1.079561 2.876238 4.063186 4.429530 34 H 5.114268 5.456706 4.160447 2.759039 2.218838 35 H 7.388870 6.923178 6.350474 5.378567 3.808661 36 H 5.948077 4.887854 2.756673 2.177050 2.211845 37 H 9.280637 9.331257 7.031301 5.734907 5.865348 38 H 11.217276 10.980730 8.581540 7.388000 7.381969 39 H 13.426796 12.996863 10.610766 9.476789 9.301084 40 H 12.369699 11.384652 9.321226 8.419774 7.838667 41 H 9.905319 8.995726 6.904324 5.948966 5.399818 42 H 4.146002 2.666483 1.086265 2.176917 2.909636 43 H 3.904390 3.175229 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337109 0.000000 21 C 2.639441 3.736332 4.063115 3.647045 2.644788 22 C 3.099953 4.140146 4.651140 4.587274 3.859707 23 C 4.749018 5.598109 6.322294 6.625514 6.125565 24 C 4.816407 5.541066 5.958215 6.140136 5.726298 25 C 6.051776 6.590672 6.814372 7.020310 6.768605 26 C 7.167312 7.706726 8.040140 8.342205 8.096266 27 C 8.355424 8.783013 8.981367 9.285678 9.141851 28 C 8.586591 8.895924 8.866794 9.092232 9.055786 29 C 7.690107 7.958555 7.780636 7.903680 7.898175 30 C 6.382222 6.755711 6.678271 6.778084 6.667418 31 C 9.942865 10.175811 10.061142 10.290474 10.328369 32 H 5.565055 6.211070 6.909966 6.552775 5.720055 33 H 5.519530 6.128497 6.022481 4.935716 3.927310 34 H 1.082042 2.111933 3.397448 3.859318 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478516 4.389713 4.380093 3.703761 2.710566 37 H 5.578364 6.372509 7.184013 7.592885 7.136246 38 H 7.267362 7.897189 8.411171 8.766369 8.440127 39 H 9.240015 9.677590 9.947031 10.301822 10.149809 40 H 8.149745 8.314789 7.950219 7.997820 8.088013 41 H 5.791092 6.125112 5.893029 5.868026 5.777547 42 H 4.306614 5.248780 5.273361 4.272658 2.967533 43 H 4.679045 5.877247 6.294616 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217217 1.367415 0.000000 25 C 4.864263 3.588746 2.539758 1.475920 0.000000 26 C 6.093689 4.721366 3.029041 2.508474 1.400524 27 C 7.279207 5.973954 4.410346 3.779689 2.421919 28 C 7.450839 6.309428 5.209889 4.270529 2.794739 29 C 6.491319 5.521342 4.950606 3.765264 2.421939 30 C 5.131729 4.136484 3.768445 2.486132 1.399974 31 C 8.828999 7.727453 6.621144 5.705850 4.230074 32 H 6.300757 7.323044 9.049693 9.458552 10.885562 33 H 5.007840 6.460122 8.795759 8.607185 9.783346 34 H 2.958778 3.073059 4.309353 4.679996 6.007799 35 H 4.901608 5.297842 6.721011 6.270160 6.936064 36 H 1.085128 2.129152 4.479519 3.911465 4.949035 37 H 4.931958 3.482944 1.080086 2.211127 2.943515 38 H 6.288595 4.840804 2.737944 2.738090 2.162529 39 H 8.220300 6.865587 5.071764 4.653485 3.404588 40 H 6.952154 6.157062 5.889978 4.632744 3.404698 41 H 4.482481 3.743034 4.034701 2.678468 2.147337 42 H 2.758341 4.153776 6.486904 6.217199 7.368714 43 H 3.079323 4.114847 6.092313 6.150156 7.437937 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425449 1.399089 0.000000 30 C 2.412978 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916822 13.233467 13.607468 12.724237 11.350988 33 H 11.054336 12.178776 12.173402 11.038240 9.790347 34 H 6.978957 8.240037 8.645101 7.892982 6.566439 35 H 8.115307 8.935599 8.728831 7.652430 6.682682 36 H 6.252252 7.321415 7.322235 6.251540 4.964147 37 H 2.923175 4.253365 5.283264 5.303846 4.304305 38 H 1.084307 2.131240 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872060 3.407474 2.156563 1.084059 2.147581 41 H 3.392342 3.871268 3.392530 2.144843 1.083324 42 H 8.610636 9.731554 9.776869 8.708571 7.441530 43 H 8.506141 9.732128 10.013749 9.130536 7.814559 31 32 33 34 35 31 C 0.000000 32 H 15.015974 0.000000 33 H 13.462082 4.166288 0.000000 34 H 10.032787 5.508562 6.080838 0.000000 35 H 9.833244 7.931969 7.018387 4.190829 0.000000 36 H 8.640051 6.871124 4.871154 3.968238 5.152914 37 H 6.623109 9.745348 9.773922 5.012580 7.523079 38 H 4.583195 11.782321 11.260504 6.919307 8.556545 39 H 2.675308 14.049697 13.151010 9.044195 9.888575 40 H 2.676166 13.188705 11.224700 8.476001 7.744845 41 H 4.596526 10.717863 8.918575 6.130040 5.928393 42 H 11.084851 5.195144 2.573226 4.783074 6.261056 43 H 11.377193 4.811194 3.529843 4.756748 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590275 2.280068 0.000000 39 H 8.311053 4.707111 2.454272 0.000000 40 H 6.582275 6.321516 4.956176 4.302434 0.000000 41 H 4.185541 4.775837 4.295744 4.955198 2.475997 42 H 2.492356 7.493162 8.823874 10.686760 8.986973 43 H 3.221973 6.970033 8.510282 10.583697 9.587117 41 42 43 41 H 0.000000 42 H 6.647749 0.000000 43 H 7.215356 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252903 0.0642907 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3120801742 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2779492624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2246 2163. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3334 1231. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001796 -0.000000340 0.000000108 2 9 -0.000000353 -0.000002513 -0.000000186 3 9 -0.000001215 0.000001212 -0.000000147 4 8 0.000001571 0.000000773 0.000000163 5 1 0.000001741 0.000000601 0.000000096 6 7 0.000000274 0.000001957 0.000000311 7 7 0.000001326 0.000001184 0.000000089 8 7 0.000000603 0.000001968 0.000000186 9 7 -0.000000108 -0.000000116 -0.000000280 10 7 -0.000001745 -0.000001553 -0.000000413 11 6 0.000001146 0.000001454 0.000000154 12 6 0.000000169 0.000002137 0.000000012 13 6 0.000000380 0.000001919 0.000000287 14 6 0.000000228 0.000000665 0.000000139 15 6 -0.000000231 0.000000194 -0.000000058 16 6 0.000000127 -0.000000817 -0.000000079 17 6 -0.000000024 -0.000001671 -0.000000014 18 6 -0.000001561 -0.000001387 -0.000000100 19 6 -0.000002018 -0.000000245 -0.000000151 20 6 -0.000001267 -0.000000134 -0.000000021 21 6 0.000000178 0.000000656 -0.000000043 22 6 0.000000499 0.000000320 0.000000217 23 6 0.000001464 -0.000000800 0.000000079 24 6 0.000000544 -0.000000299 -0.000000001 25 6 0.000000046 -0.000000684 0.000000021 26 6 0.000000697 -0.000001036 -0.000000059 27 6 0.000000161 -0.000001437 -0.000000088 28 6 -0.000000835 -0.000001215 -0.000000379 29 6 -0.000001430 -0.000000639 -0.000000366 30 6 -0.000001033 -0.000000618 -0.000000150 31 6 -0.000001500 -0.000001103 0.000000375 32 1 0.000001684 0.000001146 0.000000222 33 1 -0.000000677 0.000002500 0.000000151 34 1 0.000000917 -0.000000931 -0.000000011 35 1 -0.000001911 -0.000002029 -0.000000279 36 1 -0.000000513 0.000001054 0.000000069 37 1 0.000001907 -0.000001129 0.000000099 38 1 0.000001419 -0.000001138 0.000000051 39 1 0.000000571 -0.000001510 -0.000000003 40 1 -0.000002305 -0.000000636 -0.000000206 41 1 -0.000001446 -0.000000298 -0.000000130 42 1 -0.000000297 0.000002186 0.000000118 43 1 0.000001022 0.000002349 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002513 RMS 0.000001015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000598 RMS 0.000000142 Search for a local minimum. Step number 192 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 2.68D-11 DEPred=-9.54D-12 R=-2.81D+00 Trust test=-2.81D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-5.86952395D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11943 0.88057 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 -0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 -0.00000 0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 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0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.406002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707973 5.250801 7.303160 2 9 0 -1.091597 8.017357 3.885014 3 9 0 3.926271 9.708402 4.030378 4 8 0 3.114455 5.636651 4.849362 5 1 0 3.289093 5.419102 3.912036 6 7 0 5.231410 7.470080 0.931337 7 7 0 4.367708 6.040625 2.442275 8 7 0 4.965589 7.083349 3.067037 9 7 0 2.060480 7.508374 8.471419 10 7 0 -0.517236 9.401880 15.385993 11 6 0 4.551091 6.321888 1.164653 12 6 0 5.469521 7.922574 2.151329 13 6 0 4.957392 7.164411 4.517697 14 6 0 3.556716 6.923859 5.050527 15 6 0 2.444173 8.031708 4.946847 16 6 0 1.085404 7.559499 4.605657 17 6 0 0.142460 8.435528 4.209551 18 6 0 0.383004 9.854952 4.363787 19 6 0 1.671958 10.260648 4.334181 20 6 0 2.684620 9.396681 4.460419 21 6 0 3.107223 7.546367 6.302335 22 6 0 2.326191 6.878763 7.363685 23 6 0 1.051610 5.472495 8.871383 24 6 0 1.337691 6.723978 9.342311 25 6 0 0.940404 7.282711 10.649338 26 6 0 0.404682 6.470895 11.657021 27 6 0 0.025930 7.010886 12.875442 28 6 0 0.185322 8.382398 13.105169 29 6 0 0.726014 9.203122 12.109422 30 6 0 1.099167 8.652035 10.893618 31 6 0 -0.203197 8.946329 14.366606 32 1 0 4.181197 5.675160 0.382476 33 1 0 5.988391 8.832267 2.413406 34 1 0 0.853053 6.506280 4.692586 35 1 0 -0.451667 10.488689 4.658316 36 1 0 3.749232 8.320890 6.709077 37 1 0 0.490757 4.681489 9.347133 38 1 0 0.289650 5.404161 11.500279 39 1 0 -0.386617 6.375192 13.650446 40 1 0 0.850069 10.264879 12.289608 41 1 0 1.518341 9.281345 10.117827 42 1 0 5.348558 8.135771 4.806521 43 1 0 5.602514 6.381525 4.924335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212979 0.000000 3 F 5.958369 5.297147 0.000000 4 O 2.854505 4.928347 4.231895 0.000000 5 H 3.745396 5.093340 4.337983 0.977960 0.000000 6 N 7.611829 7.000296 4.039496 4.816003 4.106540 7 N 5.596984 5.982724 4.021135 2.743704 1.926110 8 N 5.649340 6.183120 2.983138 2.948952 2.508860 9 N 2.566267 5.588360 5.295672 4.211117 5.163576 10 N 9.354955 11.598245 12.197898 11.763788 12.728014 11 C 6.849221 6.489601 4.480096 4.013796 3.155277 12 C 6.915850 6.786967 3.016890 4.248666 3.757889 13 C 4.688223 6.141505 2.787935 2.416706 2.489206 14 C 3.360258 4.915382 2.988471 1.375851 1.905801 15 C 3.718554 3.691797 2.418230 2.488991 2.934354 16 C 3.604747 2.338439 3.608220 2.806026 3.149390 17 C 4.707837 1.342791 3.996190 4.132290 4.369055 18 C 5.620824 2.404252 3.561935 5.048828 5.322236 19 C 5.823633 3.587665 2.340769 4.871094 5.121904 20 C 5.120872 4.061212 1.350482 3.804452 4.060449 21 C 2.868654 4.867788 3.241454 2.399624 3.204974 22 C 1.742446 5.007876 4.655969 2.913078 3.869325 23 C 1.714434 5.994459 7.045702 4.523155 5.440984 24 C 2.542733 6.111985 6.619982 4.952348 5.915958 25 C 3.989326 7.101043 7.655718 6.409035 7.374322 26 C 4.705666 8.064396 9.002707 7.374486 8.331320 27 C 6.080912 9.115352 10.036156 8.708930 9.670815 28 C 6.766733 9.315312 9.904788 9.180267 10.145355 29 C 6.299622 8.505917 8.704476 8.434028 9.385378 30 C 4.983013 7.370399 7.497499 7.048897 7.999382 31 C 8.197668 10.560114 11.156652 10.608426 11.573049 32 H 7.361575 6.749520 5.444192 4.592656 3.649549 33 H 7.420147 7.277084 2.763069 4.940177 4.602368 34 H 3.020300 2.591754 4.487402 2.427915 2.779480 35 H 6.252577 2.667394 4.491046 6.024616 6.344363 36 H 3.734317 5.612583 3.021913 3.326653 4.056543 37 H 2.446131 6.592921 8.083347 5.293965 6.157519 38 H 4.432941 8.168776 9.356866 7.229680 8.159554 39 H 6.777875 9.927606 11.056989 9.500632 10.452826 40 H 7.123316 8.913957 8.831057 9.050149 9.980687 41 H 4.919715 6.874401 6.560300 6.602128 7.520926 42 H 5.273531 6.506828 2.257979 3.352410 3.524456 43 H 4.701574 6.969022 3.831066 2.598249 2.702392 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179798 6.620285 6.150419 0.000000 10 N 15.675327 14.237295 13.681873 7.618485 0.000000 11 C 1.354849 1.321005 2.090621 7.810232 15.408465 12 C 1.322811 2.200085 1.340435 7.192820 14.600888 13 C 3.609778 2.432694 1.452947 4.913484 12.373264 14 C 4.480032 2.870678 2.438154 3.779270 11.382422 15 C 4.920207 3.733267 3.284907 3.583811 10.937233 16 C 5.540577 4.214347 4.201180 3.987167 11.053436 17 C 6.129942 5.168322 5.137733 4.764654 11.237521 18 C 6.401279 5.841162 5.510302 5.019262 11.068185 19 C 5.660064 5.353034 4.748567 4.984245 11.299230 20 C 4.759449 4.262488 3.534945 4.476982 11.385081 21 C 5.776297 4.330837 3.759663 2.408742 9.954520 22 C 7.082730 5.393566 5.046728 1.301571 8.877422 23 C 9.192683 7.256219 7.183629 2.307075 7.767978 24 C 9.298505 7.566933 7.257400 1.377009 6.865713 25 C 10.624848 8.980261 8.586801 2.459436 5.389943 26 C 11.804066 10.040033 9.744989 3.737124 4.831753 27 C 13.037236 11.342109 10.982272 4.876711 3.509238 28 C 13.209751 11.690748 11.193864 5.074621 2.595205 29 C 12.175862 10.803567 10.209416 4.229425 3.510141 30 C 10.849862 9.430166 8.869350 2.845897 4.832852 31 C 14.567798 13.096792 12.564526 6.476510 1.159869 32 H 2.150799 2.100267 3.131315 8.560906 16.157637 33 H 2.150605 3.228113 2.128866 7.340347 14.523624 34 H 5.852001 4.199231 4.459639 4.091656 11.162936 35 H 7.436379 6.922607 6.593571 5.452790 10.782788 36 H 6.025198 4.877266 4.034289 2.572531 9.729346 37 H 10.053639 8.034617 8.076674 3.349953 7.730845 38 H 11.848694 9.954049 9.787935 4.091155 5.633080 39 H 13.947643 12.179435 11.880915 5.839067 3.491422 40 H 12.490692 11.277770 10.588459 4.862302 3.493120 41 H 10.072694 8.805411 8.150359 2.479516 5.649042 42 H 3.933691 3.307774 2.068832 4.963523 12.162886 43 H 4.155323 2.793132 2.085135 5.137859 12.490803 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056004 3.614084 1.517783 0.000000 15 C 4.654845 4.120626 2.693073 1.573478 0.000000 16 C 5.038173 5.037463 3.893086 2.590238 1.478392 17 C 5.759767 5.733845 4.989415 3.827471 2.450420 18 C 6.331663 5.873815 5.309211 4.374399 2.812934 19 C 5.818003 4.965170 4.518234 3.898670 2.437181 20 C 4.878539 3.906477 3.186189 2.687680 1.468870 21 C 5.475389 4.790912 2.598836 1.468531 1.585099 22 C 6.609712 6.175656 3.886446 2.620482 2.680356 23 C 8.506558 8.407137 6.088702 4.793846 4.887820 24 C 8.795550 8.379670 6.047571 4.835642 4.717474 25 C 10.194092 9.650828 7.331249 6.190359 5.944806 26 C 11.282939 10.868217 8.495768 7.333912 7.184852 27 C 12.573559 12.061114 9.705400 8.585064 8.351802 28 C 12.879502 12.170490 9.899537 8.852734 8.472521 29 C 11.946577 11.104246 8.927216 7.939516 7.458335 30 C 10.582917 9.801006 7.599427 6.570225 6.128453 31 C 14.275242 13.507065 11.260902 10.247764 9.827358 32 H 1.080222 3.136797 4.463228 4.872364 5.422551 33 H 3.150749 1.079561 2.876238 4.063185 4.429526 34 H 5.114275 5.456707 4.160447 2.759038 2.218838 35 H 7.388877 6.923178 6.350474 5.378567 3.808661 36 H 5.948077 4.887854 2.756672 2.177050 2.211845 37 H 9.280636 9.331255 7.031300 5.734907 5.865349 38 H 11.217276 10.980726 8.581535 7.387998 7.381967 39 H 13.426795 12.996862 10.610768 9.476788 9.301078 40 H 12.369696 11.384658 9.321245 8.419777 7.838645 41 H 9.905316 8.995731 6.904342 5.948970 5.399795 42 H 4.146002 2.666483 1.086265 2.176917 2.909635 43 H 3.904390 3.175230 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639439 3.736331 4.063115 3.647045 2.644788 22 C 3.099947 4.140140 4.651136 4.587272 3.859706 23 C 4.749015 5.598106 6.322293 6.625514 6.125566 24 C 4.816392 5.541047 5.958198 6.140125 5.726292 25 C 6.051753 6.590642 6.814343 7.020291 6.768595 26 C 7.167299 7.706708 8.040123 8.342194 8.096260 27 C 8.355406 8.782987 8.981341 9.285661 9.141841 28 C 8.586560 8.895880 8.866750 9.092202 9.055770 29 C 7.690068 7.958498 7.780578 7.903641 7.898154 30 C 6.382184 6.755658 6.678218 6.778048 6.667399 31 C 9.942832 10.175763 10.061094 10.290442 10.328351 32 H 5.565063 6.211081 6.909976 6.552782 5.720060 33 H 5.519528 6.128495 6.022478 4.935711 3.927305 34 H 1.082042 2.111933 3.397448 3.859318 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478516 4.389712 4.380094 3.703763 2.710569 37 H 5.578364 6.372509 7.184015 7.592887 7.136248 38 H 7.267360 7.897187 8.411170 8.766368 8.440126 39 H 9.240002 9.677572 9.947013 10.301810 10.149802 40 H 8.149697 8.314719 7.950147 7.997771 8.087988 41 H 5.791045 6.125045 5.892961 5.867980 5.777523 42 H 4.306614 5.248780 5.273360 4.272657 2.967532 43 H 4.679045 5.877248 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217217 1.367415 0.000000 25 C 4.864263 3.588746 2.539758 1.475920 0.000000 26 C 6.093688 4.721365 3.029042 2.508474 1.400524 27 C 7.279206 5.973954 4.410346 3.779689 2.421919 28 C 7.450840 6.309428 5.209888 4.270529 2.794739 29 C 6.491322 5.521343 4.950604 3.765264 2.421939 30 C 5.131732 4.136485 3.768443 2.486132 1.399974 31 C 8.829000 7.727453 6.621143 5.705850 4.230074 32 H 6.300759 7.323045 9.049693 9.458551 10.885560 33 H 5.007838 6.460120 8.795757 8.607184 9.783347 34 H 2.958776 3.073052 4.309348 4.679979 6.007776 35 H 4.901608 5.297838 6.721011 6.270141 6.936030 36 H 1.085128 2.129152 4.479519 3.911468 4.949040 37 H 4.931959 3.482944 1.080086 2.211126 2.943514 38 H 6.288592 4.840802 2.737946 2.738090 2.162529 39 H 8.220298 6.865586 5.071764 4.653484 3.404588 40 H 6.952158 6.157064 5.889976 4.632744 3.404698 41 H 4.482485 3.743036 4.034699 2.678468 2.147337 42 H 2.758340 4.153777 6.486903 6.217202 7.368721 43 H 3.079321 4.114847 6.092311 6.150163 7.437948 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916821 13.233465 13.607464 12.724232 11.350982 33 H 11.054334 12.178775 12.173406 11.038246 9.790352 34 H 6.978943 8.240018 8.645070 7.892943 6.566402 35 H 8.115287 8.935569 8.728777 7.652359 6.682618 36 H 6.252252 7.321418 7.322243 6.251553 4.964161 37 H 2.923177 4.253365 5.283262 5.303843 4.304301 38 H 1.084307 2.131240 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872060 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871268 3.392530 2.144843 1.083324 42 H 8.610637 9.731558 9.776881 8.708589 7.441546 43 H 8.506145 9.732137 10.013766 9.130561 7.814582 31 32 33 34 35 31 C 0.000000 32 H 15.015970 0.000000 33 H 13.462086 4.166288 0.000000 34 H 10.032754 5.508571 6.080837 0.000000 35 H 9.833184 7.931980 7.018383 4.190829 0.000000 36 H 8.640060 6.871125 4.871152 3.968236 5.152915 37 H 6.623106 9.745348 9.773920 5.012577 7.523081 38 H 4.583195 11.782323 11.260499 6.919304 8.556544 39 H 2.675308 14.049697 13.151008 9.044181 9.888554 40 H 2.676166 13.188697 11.224710 8.475955 7.744755 41 H 4.596526 10.717856 8.918583 6.129994 5.928311 42 H 11.084864 5.195144 2.573226 4.783074 6.261054 43 H 11.377213 4.811193 3.529845 4.756749 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590269 2.280074 0.000000 39 H 8.311053 4.707113 2.454272 0.000000 40 H 6.582292 6.321511 4.956177 4.302434 0.000000 41 H 4.185562 4.775832 4.295744 4.955198 2.475997 42 H 2.492354 7.493161 8.823868 10.686762 8.986996 43 H 3.221971 6.970031 8.510277 10.583701 9.587149 41 42 43 41 H 0.000000 42 H 6.647772 0.000000 43 H 7.215385 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252911 0.0642908 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3126173175 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2784863924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000000 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2311 1581. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1803 1311. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001669 -0.000000325 0.000000131 2 9 -0.000000187 -0.000002482 -0.000000172 3 9 -0.000001268 0.000001169 -0.000000084 4 8 0.000001533 0.000000669 0.000000136 5 1 0.000001724 0.000000634 0.000000155 6 7 0.000000379 0.000001952 0.000000162 7 7 0.000001351 0.000001325 0.000000168 8 7 0.000000550 0.000001884 0.000000144 9 7 -0.000000028 0.000000014 -0.000000042 10 7 -0.000001732 -0.000001516 -0.000000266 11 6 0.000001167 0.000001396 0.000000207 12 6 0.000000048 0.000002126 0.000000168 13 6 0.000000421 0.000001919 0.000000183 14 6 0.000000425 0.000000764 0.000000078 15 6 -0.000000214 0.000000092 0.000000010 16 6 0.000000164 -0.000000893 -0.000000030 17 6 -0.000000403 -0.000001652 -0.000000148 18 6 -0.000001503 -0.000001330 -0.000000165 19 6 -0.000001935 -0.000000415 -0.000000168 20 6 -0.000001199 0.000000152 -0.000000044 21 6 0.000000098 0.000000661 0.000000028 22 6 0.000000500 0.000000165 0.000000059 23 6 0.000001458 -0.000000714 0.000000042 24 6 0.000000475 -0.000000487 0.000000012 25 6 0.000000032 -0.000000703 -0.000000021 26 6 0.000000613 -0.000001026 -0.000000058 27 6 0.000000127 -0.000001258 -0.000000085 28 6 -0.000000870 -0.000001117 -0.000000192 29 6 -0.000001433 -0.000000749 -0.000000149 30 6 -0.000000990 -0.000000598 -0.000000120 31 6 -0.000001374 -0.000001295 -0.000000090 32 1 0.000001706 0.000001130 0.000000195 33 1 -0.000000682 0.000002519 0.000000129 34 1 0.000000904 -0.000000999 -0.000000014 35 1 -0.000001946 -0.000002011 -0.000000275 36 1 -0.000000501 0.000001126 0.000000061 37 1 0.000001951 -0.000001083 0.000000062 38 1 0.000001337 -0.000001115 0.000000017 39 1 0.000000527 -0.000001503 -0.000000056 40 1 -0.000002206 -0.000000677 -0.000000200 41 1 -0.000001380 -0.000000293 -0.000000126 42 1 -0.000000298 0.000002185 0.000000130 43 1 0.000000989 0.000002366 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002519 RMS 0.000001003 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 0.000000029 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= -6.14D-11 DEPred=-8.41D-11 R= 7.30D-01 Trust test= 7.30D-01 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.06500105D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685494D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78909 -0.00000 0.00000 -0.00000 -0.00000 2.78909 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27741 -0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87611 0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 0.00000 0.00000 -0.00000 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2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09669 A68 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09597 -0.00000 0.00000 0.00000 0.00000 2.09597 A76 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00712 -0.00000 0.00000 -0.00000 -0.00000 0.00712 D2 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D3 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D4 3.12272 -0.00000 0.00000 -0.00000 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0.00000 0.00001 0.00001 2.44632 D42 -0.10411 0.00000 0.00000 0.00001 0.00001 -0.10411 D43 0.07995 -0.00000 0.00000 -0.00001 -0.00001 0.07995 D44 2.67474 0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 -0.00000 0.00000 -0.00001 -0.00001 -2.39598 D46 0.19881 0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88747 -0.00000 0.00000 -0.00000 -0.00000 -2.88748 D48 0.27081 -0.00000 0.00000 -0.00000 -0.00000 0.27080 D49 -0.26608 -0.00000 0.00000 -0.00000 -0.00000 -0.26608 D50 2.89220 0.00000 0.00000 -0.00000 -0.00000 2.89220 D51 2.29321 -0.00000 0.00000 -0.00000 -0.00000 2.29320 D52 -0.83170 -0.00000 0.00000 -0.00000 -0.00000 -0.83170 D53 0.04286 0.00000 0.00000 0.00000 0.00000 0.04287 D54 3.07868 0.00000 0.00000 0.00000 0.00000 3.07868 D55 -2.52965 0.00000 0.00000 0.00000 0.00000 -2.52965 D56 0.50617 0.00000 0.00000 0.00000 0.00000 0.50617 D57 1.20081 0.00000 0.00000 0.00001 0.00001 1.20081 D58 -2.04656 0.00000 0.00000 0.00001 0.00001 -2.04656 D59 -0.22920 0.00000 0.00000 0.00000 0.00000 -0.22920 D60 -2.56899 0.00000 0.00000 0.00000 0.00000 -2.56899 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 0.00000 0.00000 -0.00000 -0.00000 -0.05778 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02779 0.00000 0.00000 -0.00000 -0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48988 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69896 D73 2.78065 0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06333 0.00000 0.00000 0.00003 0.00003 -0.06330 D76 3.06187 0.00000 0.00000 0.00003 0.00003 3.06190 D77 1.27088 0.00000 0.00000 0.00003 0.00003 1.27090 D78 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-0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 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 0.000036 0.000004 NO Predicted change in Energy=-1.151425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708013 5.250783 7.303173 2 9 0 -1.091598 8.017397 3.885082 3 9 0 3.926287 9.708396 4.030376 4 8 0 3.114450 5.636647 4.849351 5 1 0 3.289082 5.419101 3.912023 6 7 0 5.231385 7.470079 0.931319 7 7 0 4.367693 6.040619 2.442258 8 7 0 4.965581 7.083340 3.067019 9 7 0 2.060495 7.508367 8.471418 10 7 0 -0.517301 9.401898 15.385956 11 6 0 4.551066 6.321887 1.164636 12 6 0 5.469507 7.922567 2.151311 13 6 0 4.957396 7.164395 4.517680 14 6 0 3.556723 6.923850 5.050522 15 6 0 2.444189 8.031709 4.946861 16 6 0 1.085411 7.559515 4.605688 17 6 0 0.142468 8.435554 4.209603 18 6 0 0.383027 9.854975 4.363845 19 6 0 1.671984 10.260659 4.334222 20 6 0 2.684641 9.396683 4.460437 21 6 0 3.107249 7.546353 6.302338 22 6 0 2.326217 6.878751 7.363689 23 6 0 1.051642 5.472481 8.871391 24 6 0 1.337709 6.723969 9.342311 25 6 0 0.940407 7.282708 10.649332 26 6 0 0.404711 6.470889 11.657026 27 6 0 0.025942 7.010885 12.875439 28 6 0 0.185290 8.382406 13.105147 29 6 0 0.725956 9.203133 12.109388 30 6 0 1.099126 8.652040 10.893592 31 6 0 -0.203247 8.946342 14.366575 32 1 0 4.181163 5.675163 0.382459 33 1 0 5.988382 8.832258 2.413388 34 1 0 0.853052 6.506297 4.692613 35 1 0 -0.451634 10.488718 4.658392 36 1 0 3.749270 8.320868 6.709079 37 1 0 0.490791 4.681474 9.347143 38 1 0 0.289714 5.404149 11.500299 39 1 0 -0.386584 6.375189 13.650452 40 1 0 0.849978 10.264896 12.289559 41 1 0 1.518281 9.281353 10.117792 42 1 0 5.348571 8.135752 4.806505 43 1 0 5.602517 6.381504 4.924310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212995 0.000000 3 F 5.958377 5.297147 0.000000 4 O 2.854504 4.928349 4.231895 0.000000 5 H 3.745397 5.093352 4.337982 0.977960 0.000000 6 N 7.611829 7.000314 4.039492 4.816001 4.106537 7 N 5.596984 5.982746 4.021137 2.743704 1.926109 8 N 5.649337 6.183131 2.983137 2.948951 2.508858 9 N 2.566267 5.588316 5.295674 4.211118 5.163578 10 N 9.354954 11.598136 12.197894 11.763790 12.728014 11 C 6.849222 6.489626 4.480096 4.013795 3.155276 12 C 6.915847 6.786977 3.016885 4.248664 3.757886 13 C 4.688215 6.141508 2.787937 2.416706 2.489205 14 C 3.360256 4.915383 2.988473 1.375851 1.905801 15 C 3.718563 3.691798 2.418230 2.488992 2.934358 16 C 3.604761 2.338439 3.608220 2.806027 3.149398 17 C 4.707853 1.342792 3.996190 4.132292 4.369065 18 C 5.620838 2.404252 3.561935 5.048829 5.322244 19 C 5.823644 3.587665 2.340769 4.871094 5.121909 20 C 5.120882 4.061213 1.350482 3.804452 4.060451 21 C 2.868653 4.867784 3.241460 2.399625 3.204976 22 C 1.742446 5.007862 4.655974 2.913079 3.869326 23 C 1.714434 5.994443 7.045707 4.523155 5.440985 24 C 2.542733 6.111942 6.619985 4.952349 5.915958 25 C 3.989326 7.100977 7.655718 6.409036 7.374322 26 C 4.705666 8.064350 9.002707 7.374488 8.331321 27 C 6.080911 9.115289 10.036155 8.708932 9.670816 28 C 6.766732 9.315217 9.904786 9.180268 10.145355 29 C 6.299620 8.505803 8.704473 8.434029 9.385377 30 C 4.983012 7.370295 7.497497 7.048898 7.999381 31 C 8.197667 10.560010 11.156648 10.608428 11.573049 32 H 7.361578 6.749551 5.444192 4.592656 3.649548 33 H 7.420142 7.277087 2.763061 4.940175 4.602365 34 H 3.020314 2.591755 4.487401 2.427916 2.779489 35 H 6.252592 2.667394 4.491046 6.024617 6.344371 36 H 3.734313 5.612580 3.021924 3.326653 4.056543 37 H 2.446131 6.592909 8.083353 5.293965 6.157520 38 H 4.432941 8.168758 9.356867 7.229681 8.159556 39 H 6.777875 9.927555 11.056989 9.500635 10.452828 40 H 7.123315 8.913821 8.831052 9.050150 9.980685 41 H 4.919713 6.874280 6.560297 6.602128 7.520923 42 H 5.273524 6.506827 2.257981 3.352411 3.524455 43 H 4.701561 6.969026 3.831068 2.598251 2.702392 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179798 6.620288 6.150422 0.000000 10 N 15.675326 14.237299 13.681882 7.618486 0.000000 11 C 1.354849 1.321005 2.090621 7.810233 15.408463 12 C 1.322811 2.200085 1.340435 7.192821 14.600894 13 C 3.609778 2.432694 1.452947 4.913490 12.373283 14 C 4.480032 2.870680 2.438154 3.779271 11.382425 15 C 4.920210 3.733275 3.284909 3.583798 10.937209 16 C 5.540585 4.214362 4.201186 3.987139 11.053381 17 C 6.129956 5.168341 5.137743 4.764617 11.237437 18 C 6.401292 5.841179 5.510311 5.019225 11.068098 19 C 5.660073 5.353047 4.748573 4.984220 11.299171 20 C 4.759452 4.262496 3.534948 4.476970 11.385052 21 C 5.776298 4.330840 3.759663 2.408743 9.954522 22 C 7.082730 5.393568 5.046729 1.301571 8.877422 23 C 9.192682 7.256220 7.183629 2.307075 7.767976 24 C 9.298504 7.566935 7.257402 1.377010 6.865712 25 C 10.624847 8.980263 8.586806 2.459437 5.389943 26 C 11.804065 10.040035 9.744991 3.737122 4.831753 27 C 13.037235 11.342111 10.982276 4.876710 3.509237 28 C 13.209750 11.690751 11.193871 5.074622 2.595205 29 C 12.175861 10.803571 10.209426 4.229427 3.510141 30 C 10.849860 9.430169 8.869359 2.845900 4.832852 31 C 14.567797 13.096796 12.564535 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560906 16.157630 33 H 2.150605 3.228113 2.128866 7.340348 14.523633 34 H 5.852009 4.199244 4.459644 4.091629 11.162882 35 H 7.436394 6.922625 6.593579 5.452747 10.782676 36 H 6.025199 4.877268 4.034289 2.572538 9.729359 37 H 10.053638 8.034618 8.076673 3.349953 7.730841 38 H 11.848692 9.954050 9.787932 4.091151 5.633080 39 H 13.947642 12.179438 11.880917 5.839066 3.491422 40 H 12.490691 11.277774 10.588472 4.862305 3.493120 41 H 10.072692 8.805414 8.150370 2.479521 5.649042 42 H 3.933690 3.307774 2.068831 4.963531 12.162909 43 H 4.155323 2.793130 2.085135 5.137871 12.490836 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614084 1.517783 0.000000 15 C 4.654852 4.120627 2.693073 1.573478 0.000000 16 C 5.038187 5.037467 3.893088 2.590238 1.478393 17 C 5.759787 5.733853 4.989417 3.827471 2.450420 18 C 6.331683 5.873823 5.309213 4.374400 2.812934 19 C 5.818017 4.965175 4.518235 3.898670 2.437180 20 C 4.878547 3.906477 3.186189 2.687681 1.468870 21 C 5.475391 4.790911 2.598834 1.468531 1.585098 22 C 6.609714 6.175655 3.886446 2.620482 2.680353 23 C 8.506558 8.407136 6.088702 4.793845 4.887819 24 C 8.795550 8.379671 6.047576 4.835642 4.717464 25 C 10.194091 9.650830 7.331258 6.190361 5.944790 26 C 11.282939 10.868217 8.495772 7.333911 7.184841 27 C 12.573559 12.061115 9.705407 8.585064 8.351787 28 C 12.879501 12.170494 9.899552 8.852736 8.472499 29 C 11.946574 11.104252 8.927237 7.939519 7.458307 30 C 10.582915 9.801012 7.599446 6.570228 6.128426 31 C 14.275240 13.507070 11.260920 10.247766 9.827334 32 H 1.080222 3.136797 4.463228 4.872366 5.422560 33 H 3.150749 1.079561 2.876238 4.063183 4.429522 34 H 5.114288 5.456711 4.160448 2.759037 2.218838 35 H 7.388898 6.923185 6.350474 5.378567 3.808660 36 H 5.948080 4.887854 2.756670 2.177050 2.211846 37 H 9.280636 9.331254 7.031299 5.734906 5.865349 38 H 11.217277 10.980722 8.581532 7.387995 7.381963 39 H 13.426795 12.996862 10.610772 9.476788 9.301066 40 H 12.369693 11.384667 9.321271 8.419782 7.838613 41 H 9.905313 8.995738 6.904366 5.948974 5.399763 42 H 4.146002 2.666483 1.086265 2.176917 2.909632 43 H 3.904389 3.175231 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384524 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736327 4.063111 3.647043 2.644790 22 C 3.099938 4.140128 4.651125 4.587265 3.859705 23 C 4.749008 5.598096 6.322284 6.625510 6.125566 24 C 4.816367 5.541012 5.958166 6.140104 5.726283 25 C 6.051717 6.590589 6.814291 7.020257 6.768578 26 C 7.167275 7.706672 8.040087 8.342170 8.096248 27 C 8.355373 8.782937 8.981291 9.285628 9.141825 28 C 8.586511 8.895806 8.866674 9.092152 9.055745 29 C 7.690007 7.958407 7.780484 7.903578 7.898123 30 C 6.382127 6.755573 6.678132 6.777991 6.667370 31 C 9.942779 10.175683 10.061011 10.290386 10.328324 32 H 5.565081 6.211107 6.910000 6.552800 5.720069 33 H 5.519527 6.128496 6.022478 4.935709 3.927301 34 H 1.082042 2.111933 3.397449 3.859317 3.429716 35 H 3.308401 2.183999 1.088598 2.160289 3.326852 36 H 3.478514 4.389710 4.380091 3.703763 2.710572 37 H 5.578359 6.372501 7.184009 7.592885 7.136250 38 H 7.267352 7.897174 8.411155 8.766358 8.440122 39 H 9.239976 9.677533 9.946973 10.301783 10.149789 40 H 8.149626 8.314611 7.950033 7.997694 8.087950 41 H 5.790975 6.124943 5.892855 5.867908 5.777487 42 H 4.306612 5.248779 5.273358 4.272654 2.967529 43 H 4.679047 5.877250 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093687 4.721363 3.029042 2.508473 1.400524 27 C 7.279206 5.973953 4.410346 3.779689 2.421918 28 C 7.450841 6.309428 5.209886 4.270529 2.794739 29 C 6.491325 5.521344 4.950602 3.765264 2.421939 30 C 5.131736 4.136486 3.768441 2.486132 1.399974 31 C 8.829002 7.727453 6.621141 5.705850 4.230074 32 H 6.300762 7.323047 9.049693 9.458550 10.885558 33 H 5.007835 6.460118 8.795755 8.607184 9.783350 34 H 2.958772 3.073041 4.309338 4.679953 6.007740 35 H 4.901603 5.297825 6.720999 6.270102 6.935966 36 H 1.085128 2.129154 4.479520 3.911473 4.949048 37 H 4.931959 3.482944 1.080086 2.211126 2.943513 38 H 6.288588 4.840799 2.737948 2.738089 2.162529 39 H 8.220297 6.865584 5.071765 4.653484 3.404588 40 H 6.952163 6.157066 5.889973 4.632744 3.404698 41 H 4.482491 3.743038 4.034696 2.678468 2.147337 42 H 2.758339 4.153777 6.486903 6.217208 7.368732 43 H 3.079319 4.114848 6.092310 6.150172 7.437965 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916821 13.233464 13.607459 12.724224 11.350976 33 H 11.054334 12.178777 12.173412 11.038256 9.790361 34 H 6.978919 8.239986 8.645022 7.892884 6.566346 35 H 8.115242 8.935506 8.728682 7.652240 6.682511 36 H 6.252253 7.321422 7.322255 6.251572 4.964180 37 H 2.923179 4.253365 5.283258 5.303838 4.304297 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610642 9.731567 9.776899 8.708614 7.441569 43 H 8.506154 9.732152 10.013794 9.130596 7.814614 31 32 33 34 35 31 C 0.000000 32 H 15.015964 0.000000 33 H 13.462094 4.166288 0.000000 34 H 10.032703 5.508587 6.080836 0.000000 35 H 9.833079 7.932006 7.018384 4.190830 0.000000 36 H 8.640073 6.871128 4.871151 3.968233 5.152910 37 H 6.623103 9.745348 9.773918 5.012570 7.523073 38 H 4.583196 11.782325 11.260493 6.919296 8.556525 39 H 2.675308 14.049697 13.151007 9.044156 9.888503 40 H 2.676166 13.188688 11.224724 8.475887 7.744611 41 H 4.596527 10.717847 8.918595 6.129928 5.928181 42 H 11.084885 5.195144 2.573226 4.783072 6.261051 43 H 11.377244 4.811192 3.529846 4.756751 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590262 2.280081 0.000000 39 H 8.311053 4.707115 2.454273 0.000000 40 H 6.582317 6.321506 4.956177 4.302434 0.000000 41 H 4.185590 4.775827 4.295744 4.955198 2.475997 42 H 2.492352 7.493160 8.823863 10.686767 8.987029 43 H 3.221966 6.970029 8.510273 10.583711 9.587193 41 42 43 41 H 0.000000 42 H 6.647803 0.000000 43 H 7.215426 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252923 0.0642911 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3134735006 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2793425559 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000004 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1223 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1803 1311. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001662 -0.000000350 0.000000047 2 9 -0.000000199 -0.000002517 -0.000000182 3 9 -0.000001379 0.000001117 -0.000000028 4 8 0.000001483 0.000000536 0.000000148 5 1 0.000001712 0.000000662 0.000000160 6 7 0.000000434 0.000001874 0.000000087 7 7 0.000001307 0.000001417 0.000000225 8 7 0.000000607 0.000001783 0.000000184 9 7 -0.000000075 -0.000000025 0.000000003 10 7 -0.000001749 -0.000001505 -0.000000250 11 6 0.000001211 0.000001477 0.000000187 12 6 -0.000000089 0.000002103 0.000000166 13 6 0.000000413 0.000001859 0.000000151 14 6 0.000000662 0.000001104 0.000000106 15 6 -0.000000281 -0.000000025 -0.000000098 16 6 0.000000153 -0.000000852 -0.000000075 17 6 -0.000000407 -0.000001502 -0.000000114 18 6 -0.000001579 -0.000001538 -0.000000228 19 6 -0.000001739 -0.000000386 -0.000000183 20 6 -0.000001169 0.000000250 0.000000031 21 6 0.000000021 0.000000569 0.000000143 22 6 0.000000486 0.000000164 0.000000086 23 6 0.000001432 -0.000000681 0.000000034 24 6 0.000000562 -0.000000391 -0.000000019 25 6 0.000000031 -0.000000664 -0.000000053 26 6 0.000000566 -0.000001007 -0.000000035 27 6 0.000000115 -0.000001232 -0.000000072 28 6 -0.000000892 -0.000001134 -0.000000172 29 6 -0.000001445 -0.000000782 -0.000000147 30 6 -0.000000945 -0.000000610 -0.000000120 31 6 -0.000001333 -0.000001319 -0.000000119 32 1 0.000001702 0.000001137 0.000000190 33 1 -0.000000669 0.000002529 0.000000122 34 1 0.000000880 -0.000001058 -0.000000013 35 1 -0.000001954 -0.000001994 -0.000000258 36 1 -0.000000518 0.000001142 0.000000018 37 1 0.000001987 -0.000001103 0.000000057 38 1 0.000001349 -0.000001129 0.000000023 39 1 0.000000541 -0.000001494 -0.000000061 40 1 -0.000002201 -0.000000675 -0.000000196 41 1 -0.000001380 -0.000000310 -0.000000117 42 1 -0.000000281 0.000002193 0.000000140 43 1 0.000000965 0.000002366 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002529 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000023 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= 2.59D-11 DEPred=-1.15D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-6.83867358D-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= 1.88685483D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 -0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78909 0.00000 0.00000 -0.00000 -0.00000 2.78909 R37 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 -0.00000 0.00000 -0.00000 -0.00000 1.87611 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00737 -0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 0.00000 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2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 -0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 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0.00000 -0.22920 D60 -2.56899 0.00000 0.00000 0.00000 0.00000 -2.56899 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 0.00000 0.00000 -0.00000 -0.00000 -0.05778 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02779 0.00000 0.00000 -0.00000 -0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48988 D70 -2.47649 0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69896 D73 2.78065 0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06330 0.00000 0.00000 0.00001 0.00001 -0.06329 D76 3.06190 0.00000 0.00000 0.00001 0.00001 3.06191 D77 1.27090 0.00000 0.00000 0.00001 0.00001 1.27091 D78 -1.88708 0.00000 0.00000 0.00001 0.00001 -1.88708 D79 -2.67958 0.00000 0.00000 0.00001 0.00001 -2.67958 D80 0.44561 0.00000 0.00000 0.00001 0.00001 0.44562 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12180 -0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95352 0.00000 0.00000 0.00000 0.00000 -2.95351 D86 0.18848 0.00000 0.00000 0.00000 0.00000 0.18848 D87 0.19841 0.00000 0.00000 0.00000 0.00000 0.19841 D88 -2.94278 0.00000 0.00000 0.00001 0.00001 -2.94278 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00882 0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12042 0.00000 0.00000 0.00000 0.00000 -3.12042 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.234458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708025 5.250777 7.303176 2 9 0 -1.091598 8.017406 3.885098 3 9 0 3.926292 9.708394 4.030378 4 8 0 3.114449 5.636646 4.849349 5 1 0 3.289078 5.419101 3.912020 6 7 0 5.231379 7.470079 0.931315 7 7 0 4.367685 6.040620 2.442253 8 7 0 4.965578 7.083338 3.067015 9 7 0 2.060498 7.508365 8.471417 10 7 0 -0.517319 9.401903 15.385946 11 6 0 4.551056 6.321889 1.164631 12 6 0 5.469505 7.922565 2.151307 13 6 0 4.957397 7.164391 4.517676 14 6 0 3.556725 6.923847 5.050521 15 6 0 2.444193 8.031709 4.946865 16 6 0 1.085413 7.559518 4.605695 17 6 0 0.142471 8.435560 4.209614 18 6 0 0.383033 9.854980 4.363858 19 6 0 1.671991 10.260662 4.334231 20 6 0 2.684647 9.396683 4.460443 21 6 0 3.107255 7.546350 6.302339 22 6 0 2.326223 6.878747 7.363691 23 6 0 1.051652 5.472477 8.871394 24 6 0 1.337714 6.723967 9.342312 25 6 0 0.940408 7.282707 10.649330 26 6 0 0.404718 6.470887 11.657027 27 6 0 0.025945 7.010885 12.875439 28 6 0 0.185282 8.382408 13.105141 29 6 0 0.725942 9.203136 12.109379 30 6 0 1.099117 8.652042 10.893586 31 6 0 -0.203261 8.946346 14.366568 32 1 0 4.181149 5.675168 0.382455 33 1 0 5.988383 8.832253 2.413384 34 1 0 0.853052 6.506301 4.692620 35 1 0 -0.451625 10.488724 4.658408 36 1 0 3.749279 8.320862 6.709080 37 1 0 0.490803 4.681469 9.347147 38 1 0 0.289730 5.404146 11.500304 39 1 0 -0.386577 6.375189 13.650454 40 1 0 0.849955 10.264901 12.289547 41 1 0 1.518266 9.281355 10.117783 42 1 0 5.348574 8.135747 4.806502 43 1 0 5.602518 6.381497 4.924302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213002 0.000000 3 F 5.958378 5.297147 0.000000 4 O 2.854503 4.928349 4.231895 0.000000 5 H 3.745397 5.093352 4.337982 0.977960 0.000000 6 N 7.611829 7.000317 4.039493 4.816001 4.106537 7 N 5.596983 5.982746 4.021136 2.743703 1.926108 8 N 5.649335 6.183132 2.983137 2.948951 2.508858 9 N 2.566267 5.588306 5.295673 4.211119 5.163577 10 N 9.354954 11.598109 12.197891 11.763790 12.728014 11 C 6.849222 6.489627 4.480095 4.013794 3.155275 12 C 6.915847 6.786980 3.016886 4.248664 3.757886 13 C 4.688213 6.141509 2.787937 2.416706 2.489205 14 C 3.360255 4.915383 2.988473 1.375851 1.905801 15 C 3.718566 3.691797 2.418230 2.488992 2.934358 16 C 3.604766 2.338439 3.608220 2.806028 3.149398 17 C 4.707858 1.342792 3.996190 4.132292 4.369065 18 C 5.620844 2.404252 3.561935 5.048829 5.322244 19 C 5.823649 3.587665 2.340769 4.871094 5.121909 20 C 5.120885 4.061213 1.350482 3.804452 4.060451 21 C 2.868653 4.867783 3.241461 2.399625 3.204976 22 C 1.742446 5.007859 4.655974 2.913079 3.869326 23 C 1.714434 5.994442 7.045708 4.523155 5.440985 24 C 2.542733 6.111933 6.619984 4.952349 5.915958 25 C 3.989326 7.100963 7.655716 6.409037 7.374322 26 C 4.705666 8.064340 9.002706 7.374488 8.331322 27 C 6.080911 9.115274 10.036153 8.708932 9.670816 28 C 6.766732 9.315195 9.904783 9.180268 10.145354 29 C 6.299620 8.505775 8.704470 8.434029 9.385376 30 C 4.983012 7.370271 7.497494 7.048898 7.999380 31 C 8.197667 10.559985 11.156646 10.608428 11.573048 32 H 7.361579 6.749552 5.444191 4.592655 3.649547 33 H 7.420142 7.277091 2.763063 4.940175 4.602365 34 H 3.020318 2.591755 4.487401 2.427916 2.779490 35 H 6.252598 2.667394 4.491046 6.024617 6.344371 36 H 3.734312 5.612579 3.021924 3.326653 4.056543 37 H 2.446131 6.592909 8.083353 5.293965 6.157520 38 H 4.432941 8.168756 9.356866 7.229682 8.159557 39 H 6.777875 9.927543 11.056987 9.500635 10.452829 40 H 7.123315 8.913789 8.831049 9.050150 9.980684 41 H 4.919713 6.874251 6.560294 6.602128 7.520922 42 H 5.273522 6.506828 2.257981 3.352411 3.524455 43 H 4.701557 6.969026 3.831068 2.598251 2.702392 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179798 6.620287 6.150423 0.000000 10 N 15.675326 14.237298 13.681884 7.618486 0.000000 11 C 1.354849 1.321005 2.090621 7.810232 15.408462 12 C 1.322811 2.200085 1.340435 7.192822 14.600897 13 C 3.609778 2.432694 1.452947 4.913492 12.373288 14 C 4.480032 2.870680 2.438154 3.779271 11.382426 15 C 4.920211 3.733274 3.284909 3.583794 10.937203 16 C 5.540587 4.214361 4.201186 3.987132 11.053368 17 C 6.129958 5.168340 5.137743 4.764608 11.237417 18 C 6.401294 5.841178 5.510311 5.019217 11.068077 19 C 5.660074 5.353046 4.748573 4.984214 11.299157 20 C 4.759453 4.262495 3.534948 4.476966 11.385044 21 C 5.776298 4.330839 3.759663 2.408743 9.954523 22 C 7.082730 5.393567 5.046729 1.301571 8.877422 23 C 9.192682 7.256219 7.183628 2.307075 7.767976 24 C 9.298504 7.566934 7.257403 1.377009 6.865712 25 C 10.624847 8.980263 8.586807 2.459437 5.389943 26 C 11.804065 10.040035 9.744991 3.737122 4.831753 27 C 13.037235 11.342111 10.982277 4.876710 3.509237 28 C 13.209750 11.690750 11.193873 5.074622 2.595205 29 C 12.175861 10.803570 10.209428 4.229428 3.510142 30 C 10.849860 9.430168 8.869361 2.845901 4.832852 31 C 14.567797 13.096796 12.564537 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560905 16.157627 33 H 2.150605 3.228113 2.128866 7.340350 14.523637 34 H 5.852011 4.199244 4.459645 4.091621 11.162869 35 H 7.436396 6.922624 6.593579 5.452737 10.782651 36 H 6.025199 4.877268 4.034289 2.572540 9.729363 37 H 10.053638 8.034616 8.076673 3.349953 7.730841 38 H 11.848693 9.954050 9.787932 4.091151 5.633080 39 H 13.947642 12.179438 11.880918 5.839065 3.491421 40 H 12.490691 11.277773 10.588475 4.862306 3.493120 41 H 10.072692 8.805413 8.150372 2.479522 5.649042 42 H 3.933691 3.307774 2.068831 4.963533 12.162915 43 H 4.155323 2.793130 2.085135 5.137875 12.490846 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614084 1.517783 0.000000 15 C 4.654852 4.120628 2.693072 1.573478 0.000000 16 C 5.038187 5.037469 3.893088 2.590238 1.478392 17 C 5.759788 5.733855 4.989418 3.827471 2.450420 18 C 6.331682 5.873825 5.309213 4.374399 2.812933 19 C 5.818016 4.965176 4.518235 3.898670 2.437180 20 C 4.878547 3.906478 3.186189 2.687681 1.468870 21 C 5.475391 4.790912 2.598834 1.468531 1.585098 22 C 6.609713 6.175656 3.886446 2.620482 2.680352 23 C 8.506558 8.407136 6.088701 4.793845 4.887819 24 C 8.795550 8.379671 6.047577 4.835642 4.717461 25 C 10.194090 9.650831 7.331261 6.190361 5.944787 26 C 11.282938 10.868218 8.495773 7.333911 7.184839 27 C 12.573558 12.061116 9.705410 8.585064 8.351784 28 C 12.879499 12.170496 9.899556 8.852737 8.472494 29 C 11.946573 11.104255 8.927242 7.939520 7.458300 30 C 10.582913 9.801014 7.599451 6.570229 6.128420 31 C 14.275238 13.507072 11.260924 10.247767 9.827328 32 H 1.080222 3.136797 4.463228 4.872366 5.422559 33 H 3.150749 1.079561 2.876238 4.063184 4.429524 34 H 5.114289 5.456713 4.160449 2.759037 2.218838 35 H 7.388898 6.923187 6.350474 5.378566 3.808660 36 H 5.948080 4.887854 2.756670 2.177050 2.211846 37 H 9.280636 9.331254 7.031298 5.734905 5.865350 38 H 11.217277 10.980722 8.581531 7.387995 7.381963 39 H 13.426795 12.996863 10.610774 9.476788 9.301064 40 H 12.369691 11.384670 9.321278 8.419783 7.838605 41 H 9.905311 8.995740 6.904372 5.948975 5.399755 42 H 4.146002 2.666483 1.086265 2.176917 2.909632 43 H 3.904389 3.175230 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736327 4.063111 3.647044 2.644790 22 C 3.099936 4.140126 4.651123 4.587265 3.859704 23 C 4.749008 5.598095 6.322284 6.625511 6.125566 24 C 4.816362 5.541005 5.958159 6.140100 5.726280 25 C 6.051709 6.590578 6.814280 7.020250 6.768574 26 C 7.167270 7.706664 8.040079 8.342165 8.096245 27 C 8.355366 8.782926 8.981281 9.285621 9.141821 28 C 8.586500 8.895789 8.866657 9.092140 9.055738 29 C 7.689992 7.958385 7.780462 7.903563 7.898115 30 C 6.382113 6.755554 6.678112 6.777978 6.667363 31 C 9.942767 10.175664 10.060992 10.290373 10.328317 32 H 5.565080 6.211107 6.910000 6.552799 5.720069 33 H 5.519529 6.128499 6.022481 4.935712 3.927303 34 H 1.082042 2.111933 3.397449 3.859318 3.429716 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478513 4.389709 4.380091 3.703763 2.710572 37 H 5.578360 6.372502 7.184010 7.592887 7.136251 38 H 7.267350 7.897172 8.411153 8.766356 8.440120 39 H 9.239971 9.677524 9.946965 10.301777 10.149786 40 H 8.149609 8.314586 7.950006 7.997676 8.087940 41 H 5.790958 6.124920 5.892831 5.867892 5.777477 42 H 4.306612 5.248779 5.273358 4.272654 2.967529 43 H 4.679047 5.877250 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093686 4.721363 3.029043 2.508473 1.400524 27 C 7.279206 5.973952 4.410346 3.779689 2.421918 28 C 7.450842 6.309428 5.209886 4.270529 2.794739 29 C 6.491326 5.521344 4.950602 3.765264 2.421938 30 C 5.131736 4.136486 3.768441 2.486132 1.399974 31 C 8.829003 7.727454 6.621141 5.705850 4.230074 32 H 6.300762 7.323047 9.049693 9.458549 10.885556 33 H 5.007836 6.460119 8.795756 8.607186 9.783352 34 H 2.958771 3.073039 4.309337 4.679947 6.007731 35 H 4.901603 5.297823 6.720999 6.270094 6.935953 36 H 1.085128 2.129154 4.479519 3.911474 4.949050 37 H 4.931959 3.482944 1.080086 2.211126 2.943513 38 H 6.288587 4.840798 2.737949 2.738089 2.162529 39 H 8.220296 6.865584 5.071765 4.653484 3.404588 40 H 6.952164 6.157066 5.889973 4.632744 3.404698 41 H 4.482493 3.743039 4.034695 2.678467 2.147337 42 H 2.758339 4.153778 6.486903 6.217210 7.368735 43 H 3.079319 4.114849 6.092310 6.150174 7.437970 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916820 13.233462 13.607456 12.724220 11.350973 33 H 11.054335 12.178779 12.173415 11.038260 9.790364 34 H 6.978913 8.239978 8.645011 7.892870 6.566333 35 H 8.115233 8.935493 8.728661 7.652213 6.682488 36 H 6.252253 7.321423 7.322258 6.251576 4.964184 37 H 2.923179 4.253365 5.283258 5.303837 4.304296 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610643 9.731570 9.776904 8.708621 7.441575 43 H 8.506156 9.732156 10.013801 9.130606 7.814623 31 32 33 34 35 31 C 0.000000 32 H 15.015961 0.000000 33 H 13.462098 4.166288 0.000000 34 H 10.032690 5.508588 6.080839 0.000000 35 H 9.833055 7.932006 7.018386 4.190829 0.000000 36 H 8.640076 6.871128 4.871152 3.968233 5.152909 37 H 6.623102 9.745348 9.773918 5.012570 7.523075 38 H 4.583196 11.782325 11.260493 6.919295 8.556523 39 H 2.675308 14.049696 13.151009 9.044150 9.888493 40 H 2.676166 13.188683 11.224729 8.475871 7.744578 41 H 4.596527 10.717843 8.918599 6.129912 5.928152 42 H 11.084891 5.195144 2.573226 4.783073 6.261051 43 H 11.377253 4.811192 3.529846 4.756751 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590261 2.280083 0.000000 39 H 8.311054 4.707115 2.454273 0.000000 40 H 6.582323 6.321504 4.956177 4.302434 0.000000 41 H 4.185596 4.775826 4.295744 4.955198 2.475997 42 H 2.492352 7.493159 8.823862 10.686768 8.987038 43 H 3.221966 6.970027 8.510272 10.583714 9.587205 41 42 43 41 H 0.000000 42 H 6.647811 0.000000 43 H 7.215436 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252926 0.0642911 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3137186892 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2795877385 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1871 1311. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2252 2161. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001666 -0.000000249 0.000000089 2 9 -0.000000207 -0.000002513 -0.000000208 3 9 -0.000001418 0.000001123 0.000000024 4 8 0.000001482 0.000000531 0.000000170 5 1 0.000001703 0.000000650 0.000000146 6 7 0.000000366 0.000001861 0.000000216 7 7 0.000001299 0.000001297 0.000000189 8 7 0.000000600 0.000001830 0.000000189 9 7 0.000000014 -0.000000006 -0.000000047 10 7 -0.000001736 -0.000001492 -0.000000185 11 6 0.000001272 0.000001510 0.000000141 12 6 -0.000000041 0.000002181 0.000000043 13 6 0.000000404 0.000001850 0.000000210 14 6 0.000000651 0.000001109 0.000000137 15 6 -0.000000316 0.000000029 -0.000000051 16 6 0.000000169 -0.000000875 -0.000000049 17 6 -0.000000383 -0.000001585 -0.000000117 18 6 -0.000001548 -0.000001439 -0.000000210 19 6 -0.000001735 -0.000000464 -0.000000158 20 6 -0.000001143 0.000000220 -0.000000079 21 6 -0.000000017 0.000000621 0.000000099 22 6 0.000000554 0.000000135 0.000000011 23 6 0.000001396 -0.000000732 0.000000052 24 6 0.000000495 -0.000000476 0.000000027 25 6 0.000000027 -0.000000691 -0.000000051 26 6 0.000000524 -0.000001035 -0.000000004 27 6 0.000000111 -0.000001180 -0.000000073 28 6 -0.000000893 -0.000001087 -0.000000086 29 6 -0.000001435 -0.000000820 -0.000000093 30 6 -0.000000948 -0.000000529 -0.000000082 31 6 -0.000001300 -0.000001397 -0.000000337 32 1 0.000001713 0.000001125 0.000000217 33 1 -0.000000671 0.000002525 0.000000134 34 1 0.000000889 -0.000001035 -0.000000016 35 1 -0.000001981 -0.000001977 -0.000000274 36 1 -0.000000538 0.000001128 0.000000012 37 1 0.000001970 -0.000001092 0.000000063 38 1 0.000001335 -0.000001123 0.000000010 39 1 0.000000540 -0.000001499 -0.000000084 40 1 -0.000002185 -0.000000687 -0.000000208 41 1 -0.000001372 -0.000000304 -0.000000120 42 1 -0.000000280 0.000002187 0.000000125 43 1 0.000000967 0.000002375 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002525 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000028 Search for a local minimum. Step number 195 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -2.82D-11 DEPred=-1.23D-12 R= 2.28D+01 Trust test= 2.28D+01 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.58598527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685473D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78909 0.00000 0.00000 0.00000 0.00000 2.78909 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27741 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 -0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87611 0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 -0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 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2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 0.00000 0.00000 0.00000 0.00000 2.13130 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 -0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07692 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09597 A76 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D4 3.12272 0.00000 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-0.00000 -0.00000 -2.58405 D41 2.44632 -0.00000 0.00000 -0.00000 -0.00000 2.44631 D42 -0.10411 -0.00000 0.00000 -0.00001 -0.00001 -0.10411 D43 0.07995 -0.00000 0.00000 0.00000 0.00000 0.07995 D44 2.67474 -0.00000 0.00000 0.00000 0.00000 2.67474 D45 -2.39599 -0.00000 0.00000 0.00000 0.00000 -2.39598 D46 0.19881 -0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88748 0.00000 0.00000 0.00000 0.00000 -2.88748 D48 0.27080 0.00000 0.00000 -0.00000 -0.00000 0.27080 D49 -0.26608 0.00000 0.00000 0.00000 0.00000 -0.26608 D50 2.89220 -0.00000 0.00000 -0.00000 -0.00000 2.89220 D51 2.29320 0.00000 0.00000 -0.00000 -0.00000 2.29320 D52 -0.83170 -0.00000 0.00000 -0.00000 -0.00000 -0.83170 D53 0.04287 0.00000 0.00000 -0.00000 -0.00000 0.04287 D54 3.07868 0.00000 0.00000 0.00000 0.00000 3.07869 D55 -2.52965 -0.00000 0.00000 -0.00000 -0.00000 -2.52965 D56 0.50617 0.00000 0.00000 -0.00000 -0.00000 0.50617 D57 1.20081 -0.00000 0.00000 -0.00000 -0.00000 1.20081 D58 -2.04656 -0.00000 0.00000 -0.00000 -0.00000 -2.04656 D59 -0.22920 -0.00000 0.00000 0.00000 0.00000 -0.22920 D60 -2.56899 -0.00000 0.00000 -0.00000 -0.00000 -2.56899 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48988 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69896 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 -0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06329 -0.00000 0.00000 -0.00003 -0.00003 -0.06332 D76 3.06191 -0.00000 0.00000 -0.00002 -0.00002 3.06188 D77 1.27091 -0.00000 0.00000 -0.00003 -0.00003 1.27089 D78 -1.88708 -0.00000 0.00000 -0.00002 -0.00002 -1.88710 D79 -2.67958 -0.00000 0.00000 -0.00003 -0.00003 -2.67960 D80 0.44562 -0.00000 0.00000 -0.00002 -0.00002 0.44560 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 -0.00000 -0.00000 -3.12180 D84 0.00988 0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95351 -0.00000 0.00000 -0.00002 -0.00002 -2.95353 D86 0.18848 -0.00000 0.00000 -0.00002 -0.00002 0.18846 D87 0.19841 -0.00000 0.00000 -0.00002 -0.00002 0.19839 D88 -2.94278 -0.00000 0.00000 -0.00002 -0.00002 -2.94280 D89 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02158 -0.00000 0.00000 -0.00000 -0.00000 0.02157 D91 0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12042 0.00000 0.00000 -0.00000 -0.00000 -3.12042 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13582 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 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 0.000030 0.000004 NO Predicted change in Energy=-8.680977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707990 5.250793 7.303165 2 9 0 -1.091599 8.017374 3.885047 3 9 0 3.926277 9.708401 4.030379 4 8 0 3.114454 5.636650 4.849357 5 1 0 3.289090 5.419101 3.912031 6 7 0 5.231397 7.470079 0.931328 7 7 0 4.367705 6.040620 2.442268 8 7 0 4.965586 7.083345 3.067029 9 7 0 2.060488 7.508370 8.471418 10 7 0 -0.517267 9.401889 15.385975 11 6 0 4.551082 6.321885 1.164646 12 6 0 5.469512 7.922572 2.151319 13 6 0 4.957394 7.164405 4.517689 14 6 0 3.556720 6.923856 5.050524 15 6 0 2.444180 8.031708 4.946852 16 6 0 1.085407 7.559505 4.605670 17 6 0 0.142463 8.435539 4.209576 18 6 0 0.383013 9.854961 4.363817 19 6 0 1.671968 10.260654 4.334203 20 6 0 2.684629 9.396682 4.460429 21 6 0 3.107234 7.546361 6.302336 22 6 0 2.326203 6.878757 7.363687 23 6 0 1.051624 5.472489 8.871386 24 6 0 1.337700 6.723974 9.342311 25 6 0 0.940406 7.282710 10.649335 26 6 0 0.404692 6.470893 11.657022 27 6 0 0.025932 7.010886 12.875439 28 6 0 0.185308 8.382402 13.105159 29 6 0 0.725992 9.203127 12.109407 30 6 0 1.099153 8.652036 10.893607 31 6 0 -0.203220 8.946336 14.366591 32 1 0 4.181186 5.675157 0.382469 33 1 0 5.988381 8.832266 2.413395 34 1 0 0.853053 6.506287 4.692596 35 1 0 -0.451653 10.488701 4.658356 36 1 0 3.749248 8.320881 6.709077 37 1 0 0.490772 4.681482 9.347137 38 1 0 0.289672 5.404157 11.500286 39 1 0 -0.386609 6.375192 13.650446 40 1 0 0.850035 10.264886 12.289588 41 1 0 1.518321 9.281347 10.117813 42 1 0 5.348563 8.135765 4.806513 43 1 0 5.602517 6.381517 4.924324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212984 0.000000 3 F 5.958372 5.297147 0.000000 4 O 2.854504 4.928349 4.231896 0.000000 5 H 3.745397 5.093348 4.337984 0.977960 0.000000 6 N 7.611828 7.000305 4.039498 4.816001 4.106538 7 N 5.596984 5.982739 4.021141 2.743704 1.926110 8 N 5.649339 6.183126 2.983140 2.948951 2.508859 9 N 2.566267 5.588339 5.295671 4.211117 5.163577 10 N 9.354955 11.598193 12.197893 11.763789 12.728014 11 C 6.849221 6.489616 4.480101 4.013795 3.155276 12 C 6.915848 6.786971 3.016890 4.248664 3.757886 13 C 4.688220 6.141507 2.787937 2.416706 2.489206 14 C 3.360257 4.915383 2.988472 1.375851 1.905802 15 C 3.718557 3.691797 2.418230 2.488991 2.934356 16 C 3.604753 2.338439 3.608220 2.806027 3.149395 17 C 4.707842 1.342792 3.996190 4.132291 4.369061 18 C 5.620827 2.404252 3.561935 5.048829 5.322242 19 C 5.823636 3.587665 2.340769 4.871094 5.121908 20 C 5.120875 4.061212 1.350482 3.804452 4.060451 21 C 2.868653 4.867786 3.241456 2.399624 3.204975 22 C 1.742446 5.007869 4.655971 2.913078 3.869325 23 C 1.714434 5.994449 7.045703 4.523155 5.440984 24 C 2.542733 6.111964 6.619982 4.952348 5.915958 25 C 3.989326 7.101012 7.655716 6.409035 7.374322 26 C 4.705667 8.064371 9.002705 7.374487 8.331321 27 C 6.080912 9.115319 10.036153 8.708931 9.670815 28 C 6.766732 9.315267 9.904785 9.180267 10.145355 29 C 6.299621 8.505865 8.704472 8.434028 9.385377 30 C 4.983013 7.370353 7.497496 7.048897 7.999382 31 C 8.197667 10.560064 11.156647 10.608427 11.573049 32 H 7.361576 6.749540 5.444197 4.592656 3.649548 33 H 7.420144 7.277082 2.763064 4.940175 4.602366 34 H 3.020307 2.591755 4.487401 2.427916 2.779484 35 H 6.252579 2.667394 4.491046 6.024616 6.344368 36 H 3.734316 5.612580 3.021916 3.326653 4.056543 37 H 2.446131 6.592912 8.083348 5.293965 6.157519 38 H 4.432941 8.168762 9.356865 7.229681 8.159555 39 H 6.777875 9.927577 11.056987 9.500634 10.452827 40 H 7.123316 8.913897 8.831052 9.050149 9.980686 41 H 4.919714 6.874349 6.560296 6.602127 7.520924 42 H 5.273529 6.506828 2.257979 3.352411 3.524456 43 H 4.701570 6.969025 3.831067 2.598250 2.702392 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179798 6.620287 6.150420 0.000000 10 N 15.675326 14.237297 13.681877 7.618486 0.000000 11 C 1.354849 1.321005 2.090621 7.810233 15.408465 12 C 1.322811 2.200085 1.340435 7.192820 14.600890 13 C 3.609779 2.432694 1.452947 4.913486 12.373273 14 C 4.480032 2.870680 2.438154 3.779270 11.382423 15 C 4.920208 3.733272 3.284908 3.583806 10.937222 16 C 5.540580 4.214356 4.201182 3.987155 11.053412 17 C 6.129949 5.168334 5.137739 4.764637 11.237480 18 C 6.401287 5.841174 5.510308 5.019243 11.068141 19 C 5.660071 5.353045 4.748572 4.984232 11.299199 20 C 4.759452 4.262496 3.534948 4.476975 11.385065 21 C 5.776298 4.330839 3.759663 2.408742 9.954521 22 C 7.082729 5.393567 5.046729 1.301571 8.877422 23 C 9.192682 7.256220 7.183629 2.307075 7.767977 24 C 9.298504 7.566934 7.257401 1.377009 6.865712 25 C 10.624847 8.980263 8.586803 2.459437 5.389943 26 C 11.804066 10.040035 9.744990 3.737123 4.831753 27 C 13.037236 11.342110 10.982274 4.876711 3.509237 28 C 13.209751 11.690750 11.193867 5.074622 2.595205 29 C 12.175861 10.803569 10.209420 4.229426 3.510141 30 C 10.849861 9.430168 8.869354 2.845898 4.832852 31 C 14.567797 13.096795 12.564530 6.476510 1.159869 32 H 2.150799 2.100267 3.131315 8.560907 16.157635 33 H 2.150605 3.228113 2.128866 7.340346 14.523627 34 H 5.852002 4.199238 4.459640 4.091646 11.162914 35 H 7.436389 6.922620 6.593576 5.452767 10.782730 36 H 6.025199 4.877268 4.034290 2.572534 9.729351 37 H 10.053638 8.034617 8.076674 3.349953 7.730844 38 H 11.848694 9.954051 9.787935 4.091154 5.633080 39 H 13.947642 12.179437 11.880917 5.839067 3.491422 40 H 12.490691 11.277772 10.588464 4.862303 3.493120 41 H 10.072693 8.805413 8.150363 2.479518 5.649042 42 H 3.933691 3.307774 2.068832 4.963526 12.162896 43 H 4.155323 2.793130 2.085135 5.137864 12.490818 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056005 3.614083 1.517783 0.000000 15 C 4.654849 4.120625 2.693073 1.573477 0.000000 16 C 5.038180 5.037462 3.893087 2.590238 1.478392 17 C 5.759779 5.733847 4.989416 3.827471 2.450420 18 C 6.331677 5.873819 5.309212 4.374399 2.812933 19 C 5.818014 4.965173 4.518235 3.898670 2.437181 20 C 4.878546 3.906477 3.186189 2.687681 1.468869 21 C 5.475390 4.790911 2.598835 1.468531 1.585099 22 C 6.609713 6.175655 3.886446 2.620482 2.680355 23 C 8.506558 8.407136 6.088702 4.793846 4.887819 24 C 8.795550 8.379670 6.047573 4.835642 4.717470 25 C 10.194092 9.650829 7.331253 6.190360 5.944800 26 C 11.282939 10.868217 8.495771 7.333912 7.184847 27 C 12.573559 12.061114 9.705404 8.585064 8.351795 28 C 12.879502 12.170491 9.899543 8.852735 8.472512 29 C 11.946576 11.104248 8.927224 7.939517 7.458323 30 C 10.582916 9.801008 7.599434 6.570226 6.128442 31 C 14.275241 13.507067 11.260910 10.247765 9.827347 32 H 1.080222 3.136796 4.463228 4.872365 5.422556 33 H 3.150749 1.079561 2.876238 4.063183 4.429522 34 H 5.114280 5.456706 4.160448 2.759038 2.218837 35 H 7.388892 6.923182 6.350474 5.378566 3.808660 36 H 5.948079 4.887854 2.756671 2.177050 2.211845 37 H 9.280636 9.331254 7.031300 5.734906 5.865349 38 H 11.217277 10.980725 8.581536 7.387997 7.381965 39 H 13.426796 12.996863 10.610771 9.476789 9.301072 40 H 12.369695 11.384660 9.321255 8.419779 7.838632 41 H 9.905315 8.995732 6.904350 5.948971 5.399782 42 H 4.146002 2.666483 1.086265 2.176917 2.909634 43 H 3.904389 3.175231 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348784 1.337109 0.000000 21 C 2.639438 3.736329 4.063112 3.647043 2.644788 22 C 3.099943 4.140134 4.651129 4.587267 3.859705 23 C 4.749012 5.598099 6.322285 6.625510 6.125564 24 C 4.816381 5.541030 5.958180 6.140113 5.726286 25 C 6.051738 6.590617 6.814316 7.020273 6.768586 26 C 7.167288 7.706689 8.040101 8.342179 8.096252 27 C 8.355391 8.782961 8.981313 9.285642 9.141832 28 C 8.586539 8.895845 8.866712 9.092176 9.055756 29 C 7.690042 7.958457 7.780533 7.903610 7.898139 30 C 6.382160 6.755620 6.678177 6.778020 6.667384 31 C 9.942809 10.175725 10.061052 10.290412 10.328337 32 H 5.565073 6.211098 6.909994 6.552797 5.720069 33 H 5.519524 6.128492 6.022475 4.935708 3.927301 34 H 1.082042 2.111933 3.397448 3.859318 3.429716 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478514 4.389709 4.380090 3.703760 2.710568 37 H 5.578361 6.372503 7.184008 7.592884 7.136247 38 H 7.267355 7.897177 8.411157 8.766359 8.440122 39 H 9.239989 9.677550 9.946989 10.301793 10.149794 40 H 8.149667 8.314672 7.950094 7.997734 8.087969 41 H 5.791017 6.125001 5.892913 5.867947 5.777506 42 H 4.306613 5.248779 5.273358 4.272656 2.967530 43 H 4.679046 5.877249 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217217 1.367415 0.000000 25 C 4.864263 3.588746 2.539758 1.475920 0.000000 26 C 6.093687 4.721365 3.029042 2.508474 1.400524 27 C 7.279206 5.973953 4.410346 3.779689 2.421919 28 C 7.450840 6.309428 5.209887 4.270529 2.794739 29 C 6.491322 5.521343 4.950603 3.765264 2.421939 30 C 5.131733 4.136485 3.768443 2.486132 1.399974 31 C 8.829001 7.727453 6.621142 5.705850 4.230074 32 H 6.300762 7.323047 9.049693 9.458551 10.885560 33 H 5.007836 6.460118 8.795756 8.607183 9.783347 34 H 2.958775 3.073049 4.309345 4.679970 6.007762 35 H 4.901603 5.297829 6.721000 6.270119 6.935996 36 H 1.085128 2.129153 4.479519 3.911470 4.949043 37 H 4.931958 3.482944 1.080086 2.211126 2.943514 38 H 6.288591 4.840801 2.737947 2.738089 2.162529 39 H 8.220298 6.865586 5.071765 4.653484 3.404588 40 H 6.952159 6.157064 5.889975 4.632744 3.404698 41 H 4.482487 3.743037 4.034698 2.678468 2.147337 42 H 2.758340 4.153778 6.486904 6.217205 7.368726 43 H 3.079320 4.114848 6.092312 6.150167 7.437955 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425449 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386045 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916821 13.233465 13.607463 12.724229 11.350981 33 H 11.054334 12.178776 12.173407 11.038248 9.790354 34 H 6.978933 8.240004 8.645051 7.892920 6.566380 35 H 8.115259 8.935532 8.728728 7.652302 6.682567 36 H 6.252253 7.321420 7.322248 6.251560 4.964167 37 H 2.923178 4.253366 5.283261 5.303841 4.304300 38 H 1.084307 2.131240 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872060 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871268 3.392530 2.144843 1.083324 42 H 8.610641 9.731563 9.776889 8.708599 7.441555 43 H 8.506150 9.732145 10.013778 9.130575 7.814595 31 32 33 34 35 31 C 0.000000 32 H 15.015968 0.000000 33 H 13.462089 4.166288 0.000000 34 H 10.032733 5.508578 6.080833 0.000000 35 H 9.833130 7.931999 7.018381 4.190829 0.000000 36 H 8.640065 6.871128 4.871151 3.968236 5.152909 37 H 6.623105 9.745348 9.773918 5.012575 7.523072 38 H 4.583195 11.782324 11.260497 6.919301 8.556527 39 H 2.675308 14.049697 13.151008 9.044170 9.888522 40 H 2.676166 13.188694 11.224713 8.475928 7.744688 41 H 4.596526 10.717853 8.918585 6.129969 5.928252 42 H 11.084874 5.195144 2.573226 4.783073 6.261052 43 H 11.377227 4.811192 3.529847 4.756750 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590267 2.280077 0.000000 39 H 8.311054 4.707114 2.454273 0.000000 40 H 6.582301 6.321509 4.956177 4.302434 0.000000 41 H 4.185571 4.775830 4.295744 4.955198 2.475997 42 H 2.492354 7.493161 8.823869 10.686766 8.987009 43 H 3.221969 6.970031 8.510278 10.583708 9.587166 41 42 43 41 H 0.000000 42 H 6.647784 0.000000 43 H 7.215400 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252916 0.0642909 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3130207400 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2788898067 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000004 -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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2868 1789. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3334 1231. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001745 -0.000000456 0.000000150 2 9 -0.000000030 -0.000002440 -0.000000117 3 9 -0.000001389 0.000001077 -0.000000087 4 8 0.000001491 0.000000604 0.000000092 5 1 0.000001714 0.000000682 0.000000206 6 7 0.000000328 0.000002014 0.000000086 7 7 0.000001432 0.000001503 0.000000195 8 7 0.000000483 0.000001775 0.000000068 9 7 -0.000000220 0.000000042 0.000000100 10 7 -0.000001750 -0.000001534 -0.000000341 11 6 0.000001067 0.000001283 0.000000238 12 6 0.000000129 0.000002103 0.000000384 13 6 0.000000508 0.000001925 0.000000065 14 6 0.000000543 0.000000697 0.000000048 15 6 0.000000026 0.000000219 0.000000046 16 6 0.000000037 -0.000000942 -0.000000102 17 6 -0.000000728 -0.000001581 -0.000000196 18 6 -0.000001330 -0.000001295 -0.000000152 19 6 -0.000001831 -0.000000695 -0.000000087 20 6 -0.000001281 0.000000496 -0.000000168 21 6 0.000000175 0.000000714 -0.000000069 22 6 0.000000381 0.000000140 0.000000131 23 6 0.000001471 -0.000000640 0.000000117 24 6 0.000000525 -0.000000476 -0.000000072 25 6 0.000000066 -0.000000722 -0.000000050 26 6 0.000000693 -0.000001026 -0.000000080 27 6 0.000000170 -0.000001509 -0.000000107 28 6 -0.000000867 -0.000001175 -0.000000263 29 6 -0.000001422 -0.000000623 -0.000000415 30 6 -0.000001021 -0.000000610 -0.000000157 31 6 -0.000001471 -0.000001149 0.000000234 32 1 0.000001663 0.000001131 0.000000162 33 1 -0.000000638 0.000002527 0.000000117 34 1 0.000000883 -0.000001148 0.000000010 35 1 -0.000001988 -0.000002017 -0.000000258 36 1 -0.000000465 0.000001131 0.000000089 37 1 0.000001994 -0.000001060 0.000000047 38 1 0.000001436 -0.000001110 0.000000068 39 1 0.000000592 -0.000001512 -0.000000002 40 1 -0.000002307 -0.000000620 -0.000000210 41 1 -0.000001465 -0.000000300 -0.000000109 42 1 -0.000000285 0.000002177 0.000000143 43 1 0.000000938 0.000002396 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002527 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000618 RMS 0.000000150 Search for a local minimum. Step number 196 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 1.68D-11 DEPred=-8.68D-12 R=-1.94D+00 Trust test=-1.94D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-6.32956997D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12569 0.87431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 -0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 -0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 -0.00000 0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R17 2.04007 0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 0.00000 -0.00000 2.99540 R26 2.54480 0.00000 -0.00000 0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 0.00000 -0.00000 2.55419 R30 2.05715 0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 -0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 -0.00000 0.00000 2.05059 R34 2.58404 -0.00000 -0.00000 0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78909 -0.00000 -0.00000 0.00000 -0.00000 2.78909 R37 2.64661 -0.00000 -0.00000 0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 -0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 0.00000 0.00000 -0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 -0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 -0.00000 0.00000 2.64389 R44 2.71239 0.00000 0.00000 -0.00000 0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 0.00000 -0.00000 2.61924 R46 2.04857 0.00000 0.00000 -0.00000 0.00000 2.04857 R47 2.04719 -0.00000 -0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 -0.00000 0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 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0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.054743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708018 5.250780 7.303174 2 9 0 -1.091597 8.017403 3.885087 3 9 0 3.926291 9.708396 4.030380 4 8 0 3.114448 5.636647 4.849350 5 1 0 3.289081 5.419101 3.912023 6 7 0 5.231381 7.470078 0.931317 7 7 0 4.367691 6.040617 2.442257 8 7 0 4.965580 7.083338 3.067018 9 7 0 2.060495 7.508366 8.471417 10 7 0 -0.517308 9.401899 15.385952 11 6 0 4.551063 6.321885 1.164635 12 6 0 5.469504 7.922566 2.151309 13 6 0 4.957396 7.164393 4.517679 14 6 0 3.556724 6.923849 5.050521 15 6 0 2.444191 8.031710 4.946862 16 6 0 1.085412 7.559517 4.605689 17 6 0 0.142470 8.435559 4.209606 18 6 0 0.383031 9.854979 4.363850 19 6 0 1.671988 10.260662 4.334226 20 6 0 2.684644 9.396684 4.460441 21 6 0 3.107251 7.546352 6.302338 22 6 0 2.326219 6.878749 7.363690 23 6 0 1.051646 5.472479 8.871392 24 6 0 1.337710 6.723968 9.342311 25 6 0 0.940407 7.282708 10.649331 26 6 0 0.404716 6.470888 11.657027 27 6 0 0.025946 7.010884 12.875440 28 6 0 0.185287 8.382406 13.105145 29 6 0 0.725948 9.203134 12.109384 30 6 0 1.099120 8.652041 10.893588 31 6 0 -0.203253 8.946343 14.366572 32 1 0 4.181159 5.675161 0.382458 33 1 0 5.988378 8.832257 2.413385 34 1 0 0.853052 6.506300 4.692614 35 1 0 -0.451629 10.488722 4.658398 36 1 0 3.749273 8.320865 6.709080 37 1 0 0.490797 4.681471 9.347145 38 1 0 0.289725 5.404147 11.500303 39 1 0 -0.386576 6.375188 13.650455 40 1 0 0.849964 10.264898 12.289553 41 1 0 1.518270 9.281354 10.117786 42 1 0 5.348573 8.135749 4.806504 43 1 0 5.602517 6.381500 4.924307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213000 0.000000 3 F 5.958376 5.297147 0.000000 4 O 2.854503 4.928349 4.231896 0.000000 5 H 3.745397 5.093353 4.337984 0.977960 0.000000 6 N 7.611828 7.000312 4.039495 4.816000 4.106536 7 N 5.596983 5.982748 4.021141 2.743704 1.926109 8 N 5.649336 6.183131 2.983139 2.948951 2.508858 9 N 2.566267 5.588312 5.295671 4.211118 5.163577 10 N 9.354954 11.598127 12.197890 11.763790 12.728014 11 C 6.849221 6.489626 4.480100 4.013794 3.155275 12 C 6.915846 6.786975 3.016887 4.248663 3.757885 13 C 4.688214 6.141508 2.787937 2.416706 2.489205 14 C 3.360255 4.915383 2.988473 1.375851 1.905802 15 C 3.718565 3.691797 2.418230 2.488992 2.934358 16 C 3.604765 2.338439 3.608220 2.806027 3.149399 17 C 4.707857 1.342792 3.996190 4.132292 4.369066 18 C 5.620842 2.404252 3.561935 5.048829 5.322245 19 C 5.823647 3.587665 2.340769 4.871094 5.121910 20 C 5.120883 4.061213 1.350482 3.804452 4.060452 21 C 2.868653 4.867784 3.241459 2.399624 3.204976 22 C 1.742446 5.007862 4.655973 2.913078 3.869326 23 C 1.714434 5.994445 7.045706 4.523154 5.440985 24 C 2.542733 6.111940 6.619982 4.952349 5.915958 25 C 3.989326 7.100973 7.655715 6.409036 7.374322 26 C 4.705666 8.064349 9.002705 7.374488 8.331321 27 C 6.080911 9.115286 10.036152 8.708932 9.670816 28 C 6.766732 9.315210 9.904782 9.180268 10.145354 29 C 6.299620 8.505791 8.704469 8.434029 9.385376 30 C 4.983012 7.370285 7.497493 7.048898 7.999381 31 C 8.197667 10.560001 11.156645 10.608428 11.573048 32 H 7.361578 6.749553 5.444197 4.592655 3.649547 33 H 7.420141 7.277083 2.763059 4.940174 4.602364 34 H 3.020318 2.591755 4.487401 2.427916 2.779490 35 H 6.252595 2.667394 4.491046 6.024616 6.344372 36 H 3.734313 5.612579 3.021921 3.326653 4.056543 37 H 2.446131 6.592912 8.083352 5.293965 6.157519 38 H 4.432941 8.168762 9.356865 7.229681 8.159556 39 H 6.777875 9.927554 11.056986 9.500634 10.452828 40 H 7.123315 8.913807 8.831048 9.050150 9.980685 41 H 4.919713 6.874266 6.560293 6.602128 7.520923 42 H 5.273523 6.506828 2.257980 3.352411 3.524455 43 H 4.701559 6.969026 3.831067 2.598251 2.702391 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179797 6.620288 6.150422 0.000000 10 N 15.675325 14.237299 13.681883 7.618486 0.000000 11 C 1.354849 1.321005 2.090621 7.810232 15.408463 12 C 1.322811 2.200085 1.340435 7.192821 14.600894 13 C 3.609779 2.432694 1.452947 4.913491 12.373285 14 C 4.480032 2.870681 2.438154 3.779271 11.382425 15 C 4.920209 3.733276 3.284909 3.583797 10.937207 16 C 5.540584 4.214363 4.201186 3.987136 11.053377 17 C 6.129955 5.168342 5.137742 4.764613 11.237430 18 C 6.401292 5.841181 5.510311 5.019222 11.068090 19 C 5.660073 5.353050 4.748574 4.984217 11.299165 20 C 4.759453 4.262499 3.534949 4.476967 11.385048 21 C 5.776298 4.330840 3.759663 2.408743 9.954522 22 C 7.082729 5.393568 5.046729 1.301571 8.877422 23 C 9.192681 7.256220 7.183628 2.307075 7.767976 24 C 9.298503 7.566935 7.257402 1.377009 6.865712 25 C 10.624846 8.980264 8.586806 2.459437 5.389943 26 C 11.804064 10.040035 9.744990 3.737122 4.831753 27 C 13.037234 11.342111 10.982276 4.876710 3.509237 28 C 13.209750 11.690751 11.193872 5.074622 2.595205 29 C 12.175861 10.803571 10.209427 4.229428 3.510141 30 C 10.849860 9.430170 8.869360 2.845900 4.832852 31 C 14.567796 13.096796 12.564536 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560906 16.157630 33 H 2.150605 3.228113 2.128866 7.340347 14.523634 34 H 5.852007 4.199245 4.459644 4.091626 11.162878 35 H 7.436393 6.922628 6.593579 5.452743 10.782667 36 H 6.025199 4.877269 4.034290 2.572539 9.729361 37 H 10.053637 8.034617 8.076673 3.349953 7.730841 38 H 11.848692 9.954050 9.787931 4.091151 5.633080 39 H 13.947641 12.179438 11.880917 5.839065 3.491421 40 H 12.490691 11.277775 10.588474 4.862306 3.493120 41 H 10.072692 8.805415 8.150372 2.479522 5.649042 42 H 3.933691 3.307774 2.068832 4.963532 12.162912 43 H 4.155323 2.793129 2.085135 5.137873 12.490840 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056006 3.614083 1.517783 0.000000 15 C 4.654853 4.120625 2.693073 1.573478 0.000000 16 C 5.038187 5.037465 3.893088 2.590238 1.478392 17 C 5.759788 5.733850 4.989417 3.827471 2.450420 18 C 6.331684 5.873820 5.309213 4.374399 2.812933 19 C 5.818019 4.965173 4.518235 3.898670 2.437180 20 C 4.878549 3.906476 3.186189 2.687681 1.468869 21 C 5.475391 4.790910 2.598834 1.468531 1.585099 22 C 6.609713 6.175654 3.886446 2.620482 2.680353 23 C 8.506558 8.407135 6.088701 4.793845 4.887820 24 C 8.795550 8.379670 6.047576 4.835642 4.717463 25 C 10.194090 9.650830 7.331259 6.190361 5.944789 26 C 11.282938 10.868216 8.495772 7.333911 7.184841 27 C 12.573558 12.061114 9.705408 8.585064 8.351787 28 C 12.879500 12.170494 9.899553 8.852736 8.472497 29 C 11.946574 11.104253 8.927240 7.939520 7.458305 30 C 10.582914 9.801012 7.599448 6.570228 6.128424 31 C 14.275239 13.507070 11.260921 10.247767 9.827332 32 H 1.080222 3.136796 4.463228 4.872366 5.422561 33 H 3.150749 1.079561 2.876238 4.063182 4.429520 34 H 5.114287 5.456709 4.160448 2.759037 2.218837 35 H 7.388900 6.923183 6.350474 5.378566 3.808660 36 H 5.948080 4.887853 2.756670 2.177050 2.211846 37 H 9.280635 9.331253 7.031298 5.734905 5.865350 38 H 11.217276 10.980721 8.581530 7.387994 7.381964 39 H 13.426795 12.996862 10.610772 9.476788 9.301066 40 H 12.369692 11.384668 9.321275 8.419783 7.838610 41 H 9.905312 8.995739 6.904370 5.948975 5.399759 42 H 4.146002 2.666483 1.086265 2.176917 2.909632 43 H 3.904388 3.175232 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736327 4.063111 3.647044 2.644790 22 C 3.099938 4.140128 4.651125 4.587265 3.859704 23 C 4.749010 5.598097 6.322285 6.625511 6.125566 24 C 4.816366 5.541011 5.958164 6.140103 5.726281 25 C 6.051715 6.590586 6.814288 7.020254 6.768576 26 C 7.167275 7.706671 8.040086 8.342169 8.096247 27 C 8.355372 8.782935 8.981289 9.285626 9.141823 28 C 8.586508 8.895800 8.866668 9.092147 9.055741 29 C 7.690001 7.958398 7.780474 7.903571 7.898119 30 C 6.382121 6.755565 6.678123 6.777984 6.667366 31 C 9.942775 10.175676 10.061004 10.290381 10.328320 32 H 5.565081 6.211108 6.910003 6.552803 5.720072 33 H 5.519523 6.128492 6.022474 4.935706 3.927298 34 H 1.082042 2.111933 3.397448 3.859318 3.429716 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478513 4.389709 4.380090 3.703762 2.710571 37 H 5.578362 6.372504 7.184011 7.592887 7.136251 38 H 7.267354 7.897177 8.411157 8.766359 8.440121 39 H 9.239977 9.677533 9.946973 10.301782 10.149788 40 H 8.149619 8.314600 7.950020 7.997685 8.087944 41 H 5.790967 6.124932 5.892843 5.867899 5.777481 42 H 4.306612 5.248779 5.273358 4.272655 2.967529 43 H 4.679047 5.877250 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093686 4.721363 3.029043 2.508473 1.400524 27 C 7.279205 5.973952 4.410346 3.779689 2.421918 28 C 7.450841 6.309428 5.209886 4.270529 2.794739 29 C 6.491325 5.521344 4.950602 3.765264 2.421938 30 C 5.131736 4.136486 3.768441 2.486132 1.399973 31 C 8.829002 7.727453 6.621141 5.705850 4.230074 32 H 6.300763 7.323047 9.049693 9.458549 10.885557 33 H 5.007834 6.460117 8.795754 8.607183 9.783349 34 H 2.958772 3.073041 4.309340 4.679952 6.007738 35 H 4.901603 5.297825 6.721001 6.270100 6.935962 36 H 1.085128 2.129154 4.479519 3.911473 4.949048 37 H 4.931959 3.482944 1.080086 2.211126 2.943513 38 H 6.288587 4.840798 2.737949 2.738089 2.162529 39 H 8.220296 6.865584 5.071765 4.653484 3.404588 40 H 6.952164 6.157066 5.889973 4.632744 3.404698 41 H 4.482492 3.743039 4.034696 2.678468 2.147337 42 H 2.758339 4.153778 6.486903 6.217209 7.368734 43 H 3.079319 4.114848 6.092309 6.150172 7.437967 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916820 13.233463 13.607458 12.724223 11.350975 33 H 11.054332 12.178776 12.173412 11.038257 9.790361 34 H 6.978919 8.239985 8.645019 7.892879 6.566341 35 H 8.115241 8.935503 8.728674 7.652229 6.682501 36 H 6.252253 7.321422 7.322256 6.251574 4.964182 37 H 2.923179 4.253366 5.283258 5.303838 4.304297 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610642 9.731568 9.776902 8.708618 7.441573 43 H 8.506154 9.732152 10.013796 9.130601 7.814619 31 32 33 34 35 31 C 0.000000 32 H 15.015963 0.000000 33 H 13.462095 4.166288 0.000000 34 H 10.032699 5.508587 6.080833 0.000000 35 H 9.833070 7.932009 7.018379 4.190829 0.000000 36 H 8.640074 6.871129 4.871150 3.968233 5.152909 37 H 6.623103 9.745348 9.773916 5.012573 7.523076 38 H 4.583196 11.782325 11.260491 6.919299 8.556528 39 H 2.675308 14.049697 13.151006 9.044157 9.888502 40 H 2.676166 13.188687 11.224725 8.475880 7.744596 41 H 4.596527 10.717846 8.918596 6.129921 5.928167 42 H 11.084888 5.195144 2.573226 4.783073 6.261051 43 H 11.377247 4.811191 3.529848 4.756751 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590261 2.280083 0.000000 39 H 8.311053 4.707115 2.454273 0.000000 40 H 6.582320 6.321505 4.956177 4.302434 0.000000 41 H 4.185593 4.775826 4.295744 4.955198 2.475997 42 H 2.492353 7.493160 8.823862 10.686767 8.987034 43 H 3.221966 6.970027 8.510270 10.583711 9.587199 41 42 43 41 H 0.000000 42 H 6.647808 0.000000 43 H 7.215432 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252924 0.0642911 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3135413069 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2794103605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000001 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1223 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2494 1741. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001690 -0.000000289 0.000000091 2 9 -0.000000225 -0.000002508 -0.000000200 3 9 -0.000001345 0.000001144 -0.000000034 4 8 0.000001495 0.000000561 0.000000160 5 1 0.000001711 0.000000663 0.000000155 6 7 0.000000354 0.000001893 0.000000203 7 7 0.000001300 0.000001335 0.000000188 8 7 0.000000561 0.000001847 0.000000170 9 7 -0.000000008 -0.000000007 -0.000000019 10 7 -0.000001725 -0.000001520 -0.000000262 11 6 0.000001231 0.000001458 0.000000128 12 6 0.000000037 0.000002154 0.000000117 13 6 0.000000425 0.000001870 0.000000200 14 6 0.000000625 0.000001034 0.000000108 15 6 -0.000000311 -0.000000022 -0.000000029 16 6 0.000000176 -0.000000887 -0.000000053 17 6 -0.000000352 -0.000001560 -0.000000106 18 6 -0.000001576 -0.000001454 -0.000000196 19 6 -0.000001844 -0.000000367 -0.000000174 20 6 -0.000001126 0.000000153 -0.000000006 21 6 0.000000008 0.000000634 0.000000024 22 6 0.000000490 0.000000157 0.000000059 23 6 0.000001394 -0.000000734 0.000000068 24 6 0.000000522 -0.000000443 -0.000000005 25 6 0.000000033 -0.000000712 -0.000000035 26 6 0.000000568 -0.000001042 -0.000000026 27 6 0.000000115 -0.000001328 -0.000000111 28 6 -0.000000870 -0.000001110 -0.000000174 29 6 -0.000001397 -0.000000745 -0.000000204 30 6 -0.000000962 -0.000000544 -0.000000111 31 6 -0.000001385 -0.000001278 -0.000000068 32 1 0.000001698 0.000001126 0.000000209 33 1 -0.000000670 0.000002513 0.000000129 34 1 0.000000895 -0.000001008 -0.000000010 35 1 -0.000001955 -0.000002002 -0.000000288 36 1 -0.000000517 0.000001131 0.000000032 37 1 0.000001968 -0.000001086 0.000000063 38 1 0.000001334 -0.000001108 0.000000015 39 1 0.000000525 -0.000001502 -0.000000059 40 1 -0.000002192 -0.000000669 -0.000000194 41 1 -0.000001378 -0.000000307 -0.000000107 42 1 -0.000000283 0.000002179 0.000000128 43 1 0.000000962 0.000002382 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002513 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000020 Search for a local minimum. Step number 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= -1.77D-11 DEPred=-9.05D-11 R= 1.96D-01 Trust test= 1.96D-01 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-3.44192701D-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: 0.97688 0.02312 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 -0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 -0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 -0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 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0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 -0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 -0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 -0.00000 0.00000 0.00000 2.04107 R36 2.78909 -0.00000 0.00000 -0.00000 -0.00000 2.78909 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 -0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 -0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 -0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 -0.00000 0.00000 0.00000 2.64389 R44 2.71239 0.00000 -0.00000 0.00000 0.00000 2.71239 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 -0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 -0.00000 -0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 0.00000 -0.00000 0.00000 0.00000 1.79411 A4 1.79353 -0.00000 -0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 -0.00000 0.00000 0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 0.00000 -0.00000 -0.00000 -0.00000 2.27741 A8 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 -0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 -0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 -0.00000 0.00000 0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 -0.00000 -0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 -0.00000 0.00000 0.00000 1.96135 A19 1.87611 -0.00000 0.00000 -0.00000 -0.00000 1.87611 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 -0.00000 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0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 -0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 -0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.282948D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708023 5.250778 7.303176 2 9 0 -1.091597 8.017401 3.885090 3 9 0 3.926291 9.708395 4.030381 4 8 0 3.114450 5.636646 4.849351 5 1 0 3.289079 5.419101 3.912022 6 7 0 5.231379 7.470081 0.931316 7 7 0 4.367685 6.040622 2.442254 8 7 0 4.965578 7.083339 3.067016 9 7 0 2.060498 7.508365 8.471418 10 7 0 -0.517315 9.401903 15.385948 11 6 0 4.551056 6.321891 1.164632 12 6 0 5.469505 7.922566 2.151308 13 6 0 4.957397 7.164392 4.517678 14 6 0 3.556725 6.923848 5.050521 15 6 0 2.444192 8.031709 4.946864 16 6 0 1.085413 7.559516 4.605692 17 6 0 0.142471 8.435557 4.209609 18 6 0 0.383031 9.854977 4.363852 19 6 0 1.671989 10.260661 4.334228 20 6 0 2.684645 9.396683 4.460442 21 6 0 3.107253 7.546350 6.302339 22 6 0 2.326222 6.878748 7.363691 23 6 0 1.051650 5.472477 8.871394 24 6 0 1.337713 6.723967 9.342312 25 6 0 0.940408 7.282707 10.649331 26 6 0 0.404715 6.470888 11.657027 27 6 0 0.025942 7.010886 12.875439 28 6 0 0.185284 8.382408 13.105143 29 6 0 0.725948 9.203135 12.109382 30 6 0 1.099122 8.652041 10.893588 31 6 0 -0.203258 8.946346 14.366570 32 1 0 4.181150 5.675170 0.382455 33 1 0 5.988383 8.832255 2.413385 34 1 0 0.853053 6.506299 4.692618 35 1 0 -0.451629 10.488721 4.658400 36 1 0 3.749275 8.320864 6.709080 37 1 0 0.490802 4.681469 9.347147 38 1 0 0.289722 5.404148 11.500302 39 1 0 -0.386583 6.375190 13.650452 40 1 0 0.849965 10.264899 12.289552 41 1 0 1.518275 9.281353 10.117787 42 1 0 5.348574 8.135747 4.806503 43 1 0 5.602518 6.381498 4.924304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213002 0.000000 3 F 5.958376 5.297147 0.000000 4 O 2.854503 4.928349 4.231895 0.000000 5 H 3.745397 5.093350 4.337982 0.977960 0.000000 6 N 7.611829 7.000312 4.039494 4.816001 4.106538 7 N 5.596983 5.982741 4.021136 2.743703 1.926109 8 N 5.649336 6.183129 2.983138 2.948951 2.508859 9 N 2.566267 5.588311 5.295670 4.211118 5.163577 10 N 9.354954 11.598119 12.197888 11.763790 12.728014 11 C 6.849222 6.489621 4.480096 4.013795 3.155276 12 C 6.915847 6.786977 3.016888 4.248665 3.757886 13 C 4.688214 6.141508 2.787937 2.416706 2.489205 14 C 3.360255 4.915383 2.988473 1.375851 1.905801 15 C 3.718565 3.691797 2.418230 2.488992 2.934357 16 C 3.604766 2.338439 3.608220 2.806027 3.149397 17 C 4.707858 1.342792 3.996190 4.132291 4.369063 18 C 5.620843 2.404252 3.561935 5.048829 5.322242 19 C 5.823648 3.587665 2.340769 4.871094 5.121908 20 C 5.120884 4.061213 1.350482 3.804452 4.060451 21 C 2.868653 4.867784 3.241458 2.399624 3.204975 22 C 1.742446 5.007862 4.655972 2.913078 3.869326 23 C 1.714434 5.994445 7.045706 4.523155 5.440985 24 C 2.542733 6.111938 6.619982 4.952349 5.915958 25 C 3.989326 7.100970 7.655714 6.409036 7.374322 26 C 4.705666 8.064344 9.002704 7.374488 8.331321 27 C 6.080911 9.115280 10.036150 8.708932 9.670816 28 C 6.766732 9.315204 9.904780 9.180268 10.145354 29 C 6.299620 8.505787 8.704467 8.434029 9.385376 30 C 4.983012 7.370282 7.497492 7.048898 7.999380 31 C 8.197667 10.559995 11.156643 10.608428 11.573048 32 H 7.361579 6.749545 5.444192 4.592656 3.649548 33 H 7.420142 7.277089 2.763064 4.940176 4.602366 34 H 3.020318 2.591755 4.487402 2.427916 2.779488 35 H 6.252598 2.667393 4.491046 6.024616 6.344369 36 H 3.734312 5.612579 3.021920 3.326653 4.056543 37 H 2.446131 6.592912 8.083351 5.293965 6.157519 38 H 4.432941 8.168757 9.356864 7.229682 8.159557 39 H 6.777875 9.927547 11.056984 9.500635 10.452829 40 H 7.123315 8.913803 8.831046 9.050150 9.980684 41 H 4.919713 6.874264 6.560291 6.602127 7.520922 42 H 5.273522 6.506828 2.257980 3.352411 3.524455 43 H 4.701558 6.969025 3.831067 2.598251 2.702392 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179798 6.620287 6.150422 0.000000 10 N 15.675325 14.237298 13.681884 7.618486 0.000000 11 C 1.354849 1.321005 2.090621 7.810232 15.408461 12 C 1.322811 2.200085 1.340435 7.192821 14.600896 13 C 3.609779 2.432694 1.452947 4.913492 12.373287 14 C 4.480032 2.870680 2.438154 3.779271 11.382425 15 C 4.920210 3.733272 3.284908 3.583796 10.937204 16 C 5.540584 4.214358 4.201185 3.987135 11.053373 17 C 6.129954 5.168336 5.137741 4.764612 11.237424 18 C 6.401290 5.841174 5.510309 5.019221 11.068085 19 C 5.660071 5.353044 4.748572 4.984217 11.299161 20 C 4.759452 4.262494 3.534947 4.476966 11.385045 21 C 5.776298 4.330839 3.759663 2.408743 9.954523 22 C 7.082730 5.393567 5.046729 1.301571 8.877422 23 C 9.192682 7.256219 7.183628 2.307075 7.767976 24 C 9.298504 7.566934 7.257402 1.377009 6.865712 25 C 10.624846 8.980263 8.586806 2.459437 5.389943 26 C 11.804065 10.040035 9.744991 3.737122 4.831753 27 C 13.037235 11.342111 10.982277 4.876710 3.509238 28 C 13.209749 11.690750 11.193873 5.074622 2.595205 29 C 12.175860 10.803569 10.209426 4.229427 3.510142 30 C 10.849859 9.430168 8.869360 2.845900 4.832852 31 C 14.567796 13.096795 12.564536 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560904 16.157627 33 H 2.150605 3.228113 2.128866 7.340349 14.523636 34 H 5.852009 4.199242 4.459644 4.091624 11.162873 35 H 7.436391 6.922620 6.593577 5.452743 10.782661 36 H 6.025199 4.877267 4.034289 2.572539 9.729362 37 H 10.053638 8.034617 8.076673 3.349953 7.730841 38 H 11.848693 9.954050 9.787933 4.091151 5.633081 39 H 13.947642 12.179438 11.880918 5.839066 3.491422 40 H 12.490689 11.277772 10.588473 4.862306 3.493120 41 H 10.072691 8.805412 8.150370 2.479521 5.649042 42 H 3.933691 3.307774 2.068831 4.963533 12.162914 43 H 4.155323 2.793131 2.085135 5.137874 12.490845 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056005 3.614084 1.517783 0.000000 15 C 4.654850 4.120627 2.693073 1.573478 0.000000 16 C 5.038184 5.037467 3.893087 2.590238 1.478392 17 C 5.759783 5.733852 4.989417 3.827471 2.450420 18 C 6.331678 5.873822 5.309212 4.374399 2.812933 19 C 5.818013 4.965175 4.518235 3.898671 2.437181 20 C 4.878545 3.906478 3.186189 2.687681 1.468869 21 C 5.475390 4.790911 2.598835 1.468531 1.585098 22 C 6.609713 6.175656 3.886446 2.620482 2.680353 23 C 8.506558 8.407136 6.088701 4.793845 4.887819 24 C 8.795549 8.379671 6.047577 4.835642 4.717462 25 C 10.194090 9.650831 7.331260 6.190361 5.944788 26 C 11.282938 10.868218 8.495774 7.333911 7.184839 27 C 12.573558 12.061116 9.705410 8.585065 8.351785 28 C 12.879499 12.170495 9.899555 8.852736 8.472495 29 C 11.946572 11.104253 8.927240 7.939520 7.458303 30 C 10.582912 9.801013 7.599449 6.570228 6.128422 31 C 14.275238 13.507071 11.260923 10.247767 9.827330 32 H 1.080222 3.136797 4.463228 4.872365 5.422557 33 H 3.150749 1.079561 2.876238 4.063184 4.429524 34 H 5.114286 5.456712 4.160448 2.759037 2.218837 35 H 7.388893 6.923184 6.350474 5.378567 3.808660 36 H 5.948079 4.887854 2.756670 2.177050 2.211845 37 H 9.280636 9.331254 7.031298 5.734906 5.865350 38 H 11.217277 10.980723 8.581532 7.387995 7.381963 39 H 13.426795 12.996863 10.610774 9.476788 9.301064 40 H 12.369690 11.384668 9.321275 8.419782 7.838608 41 H 9.905310 8.995739 6.904369 5.948974 5.399758 42 H 4.146002 2.666483 1.086265 2.176917 2.909633 43 H 3.904389 3.175230 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337110 0.000000 21 C 2.639436 3.736327 4.063112 3.647044 2.644789 22 C 3.099937 4.140128 4.651125 4.587266 3.859704 23 C 4.749009 5.598097 6.322286 6.625512 6.125566 24 C 4.816364 5.541009 5.958163 6.140102 5.726280 25 C 6.051712 6.590583 6.814286 7.020253 6.768574 26 C 7.167272 7.706668 8.040082 8.342167 8.096245 27 C 8.355368 8.782931 8.981285 9.285623 9.141821 28 C 8.586504 8.895796 8.866664 9.092144 9.055739 29 C 7.689998 7.958394 7.780471 7.903568 7.898116 30 C 6.382119 6.755563 6.678121 6.777983 6.667364 31 C 9.942771 10.175671 10.060999 10.290377 10.328318 32 H 5.565076 6.211101 6.909994 6.552795 5.720066 33 H 5.519528 6.128498 6.022479 4.935711 3.927303 34 H 1.082042 2.111933 3.397448 3.859318 3.429716 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478513 4.389709 4.380091 3.703762 2.710571 37 H 5.578361 6.372504 7.184012 7.592888 7.136250 38 H 7.267351 7.897173 8.411154 8.766357 8.440120 39 H 9.239972 9.677527 9.946968 10.301779 10.149785 40 H 8.149615 8.314596 7.950017 7.997682 8.087942 41 H 5.790966 6.124931 5.892842 5.867898 5.777480 42 H 4.306613 5.248779 5.273359 4.272656 2.967530 43 H 4.679047 5.877249 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093686 4.721363 3.029043 2.508473 1.400524 27 C 7.279206 5.973953 4.410346 3.779689 2.421918 28 C 7.450841 6.309428 5.209886 4.270529 2.794739 29 C 6.491325 5.521344 4.950602 3.765264 2.421939 30 C 5.131736 4.136486 3.768441 2.486132 1.399974 31 C 8.829002 7.727454 6.621141 5.705850 4.230074 32 H 6.300761 7.323046 9.049692 9.458548 10.885555 33 H 5.007836 6.460119 8.795756 8.607185 9.783351 34 H 2.958772 3.073040 4.309339 4.679950 6.007734 35 H 4.901604 5.297826 6.721002 6.270100 6.935960 36 H 1.085128 2.129154 4.479519 3.911473 4.949049 37 H 4.931959 3.482944 1.080086 2.211126 2.943513 38 H 6.288588 4.840799 2.737948 2.738089 2.162529 39 H 8.220296 6.865584 5.071765 4.653484 3.404588 40 H 6.952163 6.157066 5.889973 4.632744 3.404698 41 H 4.482492 3.743038 4.034696 2.678468 2.147337 42 H 2.758339 4.153778 6.486903 6.217210 7.368734 43 H 3.079319 4.114849 6.092310 6.150174 7.437969 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916820 13.233462 13.607456 12.724220 11.350972 33 H 11.054335 12.178779 12.173414 11.038258 9.790363 34 H 6.978915 8.239980 8.645015 7.892875 6.566338 35 H 8.115238 8.935499 8.728670 7.652226 6.682499 36 H 6.252254 7.321423 7.322257 6.251574 4.964182 37 H 2.923179 4.253365 5.283258 5.303838 4.304297 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610643 9.731570 9.776903 8.708619 7.441573 43 H 8.506157 9.732156 10.013800 9.130604 7.814621 31 32 33 34 35 31 C 0.000000 32 H 15.015961 0.000000 33 H 13.462097 4.166288 0.000000 34 H 10.032695 5.508585 6.080838 0.000000 35 H 9.833065 7.931999 7.018385 4.190829 0.000000 36 H 8.640075 6.871127 4.871151 3.968233 5.152910 37 H 6.623103 9.745348 9.773918 5.012571 7.523078 38 H 4.583196 11.782325 11.260494 6.919295 8.556525 39 H 2.675308 14.049696 13.151009 9.044152 9.888497 40 H 2.676166 13.188683 11.224726 8.475877 7.744593 41 H 4.596527 10.717842 8.918597 6.129919 5.928167 42 H 11.084890 5.195144 2.573226 4.783073 6.261052 43 H 11.377252 4.811193 3.529846 4.756750 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590262 2.280082 0.000000 39 H 8.311054 4.707115 2.454273 0.000000 40 H 6.582320 6.321505 4.956177 4.302434 0.000000 41 H 4.185593 4.775826 4.295744 4.955198 2.475997 42 H 2.492353 7.493160 8.823864 10.686769 8.987035 43 H 3.221967 6.970027 8.510274 10.583716 9.587202 41 42 43 41 H 0.000000 42 H 6.647808 0.000000 43 H 7.215433 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252926 0.0642911 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3136848102 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2795538598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000007 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2150. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2354 1843. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2150. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2252 2161. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001676 -0.000000273 0.000000074 2 9 -0.000000232 -0.000002518 -0.000000213 3 9 -0.000001353 0.000001152 -0.000000018 4 8 0.000001498 0.000000561 0.000000162 5 1 0.000001720 0.000000649 0.000000150 6 7 0.000000358 0.000001898 0.000000240 7 7 0.000001384 0.000001225 0.000000179 8 7 0.000000590 0.000001889 0.000000199 9 7 -0.000000012 -0.000000027 -0.000000070 10 7 -0.000001686 -0.000001545 -0.000000266 11 6 0.000001292 0.000001461 0.000000151 12 6 -0.000000103 0.000002205 0.000000017 13 6 0.000000391 0.000001867 0.000000208 14 6 0.000000572 0.000001053 0.000000137 15 6 -0.000000325 0.000000013 -0.000000044 16 6 0.000000159 -0.000000847 -0.000000064 17 6 -0.000000318 -0.000001609 -0.000000094 18 6 -0.000001579 -0.000001445 -0.000000197 19 6 -0.000001786 -0.000000382 -0.000000174 20 6 -0.000001168 0.000000138 -0.000000018 21 6 0.000000037 0.000000625 0.000000068 22 6 0.000000512 0.000000169 0.000000050 23 6 0.000001408 -0.000000729 0.000000042 24 6 0.000000515 -0.000000436 0.000000020 25 6 0.000000011 -0.000000690 -0.000000026 26 6 0.000000578 -0.000001021 -0.000000043 27 6 0.000000140 -0.000001333 -0.000000085 28 6 -0.000000855 -0.000001156 -0.000000219 29 6 -0.000001413 -0.000000723 -0.000000232 30 6 -0.000000985 -0.000000572 -0.000000119 31 6 -0.000001423 -0.000001235 0.000000002 32 1 0.000001731 0.000001110 0.000000214 33 1 -0.000000701 0.000002533 0.000000138 34 1 0.000000896 -0.000001019 -0.000000022 35 1 -0.000001963 -0.000001993 -0.000000272 36 1 -0.000000530 0.000001120 0.000000026 37 1 0.000001970 -0.000001093 0.000000069 38 1 0.000001367 -0.000001118 0.000000031 39 1 0.000000564 -0.000001500 -0.000000039 40 1 -0.000002222 -0.000000665 -0.000000194 41 1 -0.000001409 -0.000000301 -0.000000123 42 1 -0.000000281 0.000002190 0.000000125 43 1 0.000000974 0.000002373 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002533 RMS 0.000001007 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 0.000000056 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 Trust test= 0.00D+00 RLast= 1.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-7.23892805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685470D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 -0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78909 0.00000 0.00000 -0.00000 -0.00000 2.78909 R37 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27741 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 -0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87611 0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00623 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00737 0.00000 0.00000 -0.00000 -0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A63 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09669 A68 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09597 -0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00712 -0.00000 0.00000 -0.00000 -0.00000 0.00712 D2 3.13316 -0.00000 0.00000 -0.00001 -0.00001 3.13315 D3 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12272 0.00000 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-0.00000 -0.00000 -2.58405 D41 2.44632 -0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10411 -0.00000 0.00000 -0.00000 -0.00000 -0.10412 D43 0.07995 0.00000 0.00000 -0.00000 -0.00000 0.07995 D44 2.67474 -0.00000 0.00000 0.00000 0.00000 2.67474 D45 -2.39598 0.00000 0.00000 -0.00000 -0.00000 -2.39598 D46 0.19881 -0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88747 0.00000 0.00000 -0.00000 -0.00000 -2.88748 D48 0.27081 0.00000 0.00000 -0.00001 -0.00001 0.27080 D49 -0.26608 -0.00000 0.00000 0.00000 0.00000 -0.26608 D50 2.89220 0.00000 0.00000 -0.00000 -0.00000 2.89220 D51 2.29320 -0.00000 0.00000 -0.00000 -0.00000 2.29320 D52 -0.83170 -0.00000 0.00000 -0.00000 -0.00000 -0.83171 D53 0.04287 0.00000 0.00000 0.00000 0.00000 0.04287 D54 3.07868 0.00000 0.00000 0.00000 0.00000 3.07869 D55 -2.52965 -0.00000 0.00000 -0.00000 -0.00000 -2.52965 D56 0.50617 0.00000 0.00000 -0.00000 -0.00000 0.50617 D57 1.20081 -0.00000 0.00000 -0.00000 -0.00000 1.20081 D58 -2.04656 -0.00000 0.00000 0.00000 0.00000 -2.04656 D59 -0.22920 0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56899 0.00000 0.00000 0.00000 0.00000 -2.56899 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 0.00000 0.00000 -0.00000 -0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06329 -0.00000 0.00000 0.00001 0.00001 -0.06328 D76 3.06190 -0.00000 0.00000 0.00001 0.00001 3.06191 D77 1.27091 0.00000 0.00000 0.00001 0.00001 1.27092 D78 -1.88708 -0.00000 0.00000 0.00000 0.00000 -1.88707 D79 -2.67958 0.00000 0.00000 0.00001 0.00001 -2.67957 D80 0.44562 -0.00000 0.00000 0.00000 0.00000 0.44562 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12180 -0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95352 0.00000 0.00000 0.00004 0.00004 -2.95348 D86 0.18848 0.00000 0.00000 0.00003 0.00003 0.18851 D87 0.19841 0.00000 0.00000 0.00003 0.00003 0.19844 D88 -2.94278 0.00000 0.00000 0.00003 0.00003 -2.94275 D89 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02158 -0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12042 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 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=-2.680495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708013 5.250780 7.303169 2 9 0 -1.091595 8.017441 3.885091 3 9 0 3.926305 9.708402 4.030396 4 8 0 3.114436 5.636651 4.849343 5 1 0 3.289083 5.419098 3.912019 6 7 0 5.231366 7.470063 0.931314 7 7 0 4.367720 6.040585 2.442262 8 7 0 4.965582 7.083325 3.067018 9 7 0 2.060488 7.508367 8.471412 10 7 0 -0.517301 9.401891 15.385955 11 6 0 4.551081 6.321852 1.164639 12 6 0 5.469479 7.922564 2.151303 13 6 0 4.957394 7.164386 4.517678 14 6 0 3.556720 6.923849 5.050518 15 6 0 2.444194 8.031718 4.946862 16 6 0 1.085412 7.559536 4.605688 17 6 0 0.142476 8.435586 4.209612 18 6 0 0.383046 9.855004 4.363864 19 6 0 1.672005 10.260681 4.334242 20 6 0 2.684655 9.396694 4.460451 21 6 0 3.107251 7.546350 6.302338 22 6 0 2.326213 6.878749 7.363686 23 6 0 1.051640 5.472479 8.871387 24 6 0 1.337703 6.723968 9.342306 25 6 0 0.940400 7.282707 10.649326 26 6 0 0.404747 6.470879 11.657036 27 6 0 0.025980 7.010874 12.875451 28 6 0 0.185285 8.382402 13.105143 29 6 0 0.725908 9.203139 12.109368 30 6 0 1.099078 8.652046 10.893571 31 6 0 -0.203250 8.946337 14.366574 32 1 0 4.181195 5.675114 0.382466 33 1 0 5.988328 8.832270 2.413375 34 1 0 0.853046 6.506320 4.692606 35 1 0 -0.451610 10.488751 4.658416 36 1 0 3.749278 8.320858 6.709081 37 1 0 0.490790 4.681472 9.347140 38 1 0 0.289786 5.404133 11.500322 39 1 0 -0.386512 6.375171 13.650477 40 1 0 0.849897 10.264907 12.289528 41 1 0 1.518201 9.281366 10.117759 42 1 0 5.348574 8.135742 4.806500 43 1 0 5.602512 6.381492 4.924309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213010 0.000000 3 F 5.958377 5.297149 0.000000 4 O 2.854503 4.928350 4.231898 0.000000 5 H 3.745399 5.093373 4.337995 0.977961 0.000000 6 N 7.611818 7.000304 4.039511 4.815988 4.106522 7 N 5.596986 5.982795 4.021182 2.743705 1.926107 8 N 5.649332 6.183138 2.983157 2.948947 2.508850 9 N 2.566267 5.588303 5.295664 4.211118 5.163580 10 N 9.354954 11.598121 12.197882 11.763790 12.728017 11 C 6.849218 6.489659 4.480137 4.013788 3.155266 12 C 6.915835 6.786951 3.016884 4.248651 3.757870 13 C 4.688212 6.141509 2.787940 2.416706 2.489199 14 C 3.360255 4.915383 2.988474 1.375851 1.905803 15 C 3.718570 3.691796 2.418230 2.488992 2.934370 16 C 3.604773 2.338439 3.608221 2.806028 3.149416 17 C 4.707865 1.342792 3.996191 4.132293 4.369085 18 C 5.620847 2.404252 3.561935 5.048830 5.322263 19 C 5.823653 3.587666 2.340770 4.871097 5.121927 20 C 5.120886 4.061212 1.350483 3.804454 4.060466 21 C 2.868653 4.867783 3.241457 2.399624 3.204978 22 C 1.742446 5.007859 4.655969 2.913078 3.869329 23 C 1.714434 5.994451 7.045704 4.523154 5.440987 24 C 2.542733 6.111936 6.619977 4.952349 5.915960 25 C 3.989326 7.100966 7.655708 6.409036 7.374324 26 C 4.705667 8.064368 9.002698 7.374486 8.331322 27 C 6.080912 9.115302 10.036145 8.708930 9.670817 28 C 6.766731 9.315202 9.904774 9.180268 10.145357 29 C 6.299620 8.505758 8.704460 8.434030 9.385380 30 C 4.983011 7.370249 7.497485 7.048899 7.999384 31 C 8.197667 10.559995 11.156637 10.608428 11.573051 32 H 7.361578 6.749607 5.444242 4.592651 3.649542 33 H 7.420125 7.277033 2.763024 4.940160 4.602348 34 H 3.020329 2.591755 4.487402 2.427916 2.779505 35 H 6.252601 2.667393 4.491046 6.024617 6.344390 36 H 3.734311 5.612578 3.021916 3.326653 4.056544 37 H 2.446132 6.592921 8.083351 5.293965 6.157522 38 H 4.432942 8.168802 9.356858 7.229677 8.159555 39 H 6.777876 9.927586 11.056979 9.500632 10.452829 40 H 7.123314 8.913757 8.831039 9.050152 9.980689 41 H 4.919711 6.874204 6.560283 6.602130 7.520927 42 H 5.273523 6.506824 2.257974 3.352411 3.524451 43 H 4.701553 6.969029 3.831068 2.598255 2.702385 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354646 0.000000 9 N 8.179793 6.620299 6.150423 0.000000 10 N 15.675324 14.237310 13.681885 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810237 15.408471 12 C 1.322811 2.200085 1.340435 7.192812 14.600888 13 C 3.609779 2.432693 1.452946 4.913492 12.373284 14 C 4.480026 2.870693 2.438155 3.779270 11.382425 15 C 4.920204 3.733308 3.284914 3.583794 10.937207 16 C 5.540574 4.214401 4.201190 3.987131 11.053376 17 C 6.129949 5.168389 5.137751 4.764604 11.237424 18 C 6.401293 5.841231 5.510322 5.019210 11.068081 19 C 5.660080 5.353100 4.748588 4.984208 11.299157 20 C 4.759459 4.262542 3.534962 4.476960 11.385042 21 C 5.776294 4.330854 3.759665 2.408742 9.954523 22 C 7.082723 5.393578 5.046729 1.301571 8.877422 23 C 9.192672 7.256224 7.183625 2.307075 7.767976 24 C 9.298497 7.566943 7.257402 1.377009 6.865712 25 C 10.624841 8.980272 8.586806 2.459437 5.389943 26 C 11.804055 10.040038 9.744984 3.737119 4.831753 27 C 13.037227 11.342116 10.982271 4.876708 3.509238 28 C 13.209746 11.690761 11.193873 5.074622 2.595205 29 C 12.175861 10.803586 10.209434 4.229430 3.510142 30 C 10.849859 9.430184 8.869367 2.845904 4.832852 31 C 14.567794 13.096807 12.564537 6.476511 1.159869 32 H 2.150799 2.100267 3.131316 8.560915 16.157643 33 H 2.150605 3.228113 2.128866 7.340331 14.523620 34 H 5.851992 4.199273 4.459644 4.091624 11.162880 35 H 7.436396 6.922678 6.593591 5.452730 10.782657 36 H 6.025200 4.877280 4.034292 2.572540 9.729361 37 H 10.053627 8.034620 8.076670 3.349953 7.730840 38 H 11.848679 9.954047 9.787919 4.091146 5.633081 39 H 13.947632 12.179439 11.880909 5.839063 3.491421 40 H 12.490694 11.277793 10.588485 4.862310 3.493120 41 H 10.072695 8.805434 8.150385 2.479528 5.649043 42 H 3.933692 3.307775 2.068832 4.963535 12.162914 43 H 4.155327 2.793114 2.085134 5.137871 12.490834 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537084 0.000000 14 C 4.056010 3.614073 1.517783 0.000000 15 C 4.654872 4.120608 2.693073 1.573478 0.000000 16 C 5.038209 5.037443 3.893088 2.590238 1.478392 17 C 5.759820 5.733828 4.989418 3.827471 2.450419 18 C 6.331723 5.873802 5.309214 4.374399 2.812932 19 C 5.818060 4.965160 4.518238 3.898672 2.437181 20 C 4.878583 3.906464 3.186191 2.687682 1.468869 21 C 5.475399 4.790902 2.598834 1.468530 1.585100 22 C 6.609717 6.175645 3.886446 2.620482 2.680353 23 C 8.506556 8.407125 6.088699 4.793844 4.887823 24 C 8.795552 8.379661 6.047575 4.835641 4.717463 25 C 10.194094 9.650822 7.331258 6.190360 5.944788 26 C 11.282938 10.868203 8.495763 7.333907 7.184845 27 C 12.573560 12.061103 9.705400 8.585061 8.351790 28 C 12.879506 12.170487 9.899553 8.852736 8.472496 29 C 11.946583 11.104250 8.927247 7.939522 7.458298 30 C 10.582923 9.801010 7.599457 6.570231 6.128417 31 C 14.275247 13.507064 11.260921 10.247766 9.827332 32 H 1.080222 3.136796 4.463227 4.872373 5.422589 33 H 3.150749 1.079561 2.876240 4.063166 4.429484 34 H 5.114298 5.456686 4.160448 2.759037 2.218837 35 H 7.388940 6.923165 6.350475 5.378566 3.808660 36 H 5.948089 4.887849 2.756669 2.177050 2.211846 37 H 9.280633 9.331242 7.031296 5.734905 5.865354 38 H 11.217272 10.980703 8.581513 7.387987 7.381971 39 H 13.426795 12.996847 10.610759 9.476783 9.301072 40 H 12.369705 11.384669 9.321288 8.419787 7.838600 41 H 9.905324 8.995741 6.904387 5.948981 5.399746 42 H 4.146004 2.666483 1.086265 2.176917 2.909630 43 H 3.904381 3.175242 1.092908 2.120223 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440045 2.729345 2.348784 1.337110 0.000000 21 C 2.639436 3.736327 4.063109 3.647043 2.644788 22 C 3.099937 4.140125 4.651120 4.587263 3.859701 23 C 4.749014 5.598101 6.322287 6.625513 6.125566 24 C 4.816365 5.541007 5.958157 6.140098 5.726277 25 C 6.051712 6.590580 6.814278 7.020247 6.768570 26 C 7.167286 7.706685 8.040095 8.342174 8.096247 27 C 8.355381 8.782946 8.981296 9.285629 9.141822 28 C 8.586505 8.895793 8.866658 9.092138 9.055735 29 C 7.689985 7.958371 7.780444 7.903549 7.898106 30 C 6.382103 6.755535 6.678090 6.777961 6.667352 31 C 9.942774 10.175670 10.060995 10.290373 10.328314 32 H 5.565117 6.211160 6.910062 6.552861 5.720118 33 H 5.519481 6.128443 6.022424 4.935659 3.927257 34 H 1.082042 2.111934 3.397448 3.859319 3.429716 35 H 3.308401 2.183998 1.088598 2.160289 3.326851 36 H 3.478513 4.389707 4.380087 3.703760 2.710568 37 H 5.578369 6.372511 7.184015 7.592891 7.136252 38 H 7.267376 7.897206 8.411181 8.766372 8.440125 39 H 9.239993 9.677555 9.946991 10.301792 10.149790 40 H 8.149594 8.314560 7.949976 7.997653 8.087928 41 H 5.790934 6.124881 5.892787 5.867860 5.777460 42 H 4.306609 5.248775 5.273354 4.272651 2.967526 43 H 4.679048 5.877252 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889279 2.423902 0.000000 24 C 3.612342 2.217216 1.367415 0.000000 25 C 4.864264 3.588745 2.539757 1.475920 0.000000 26 C 6.093682 4.721361 3.029045 2.508473 1.400524 27 C 7.279202 5.973951 4.410347 3.779689 2.421918 28 C 7.450841 6.309428 5.209886 4.270528 2.794739 29 C 6.491328 5.521346 4.950600 3.765263 2.421938 30 C 5.131739 4.136488 3.768439 2.486132 1.399973 31 C 8.829002 7.727454 6.621141 5.705850 4.230074 32 H 6.300775 7.323055 9.049695 9.458556 10.885565 33 H 5.007817 6.460101 8.795739 8.607168 9.783334 34 H 2.958773 3.073043 4.309348 4.679954 6.007738 35 H 4.901601 5.297820 6.721002 6.270092 6.935951 36 H 1.085128 2.129154 4.479518 3.911473 4.949048 37 H 4.931959 3.482944 1.080086 2.211126 2.943512 38 H 6.288580 4.840794 2.737953 2.738088 2.162528 39 H 8.220291 6.865582 5.071768 4.653484 3.404588 40 H 6.952169 6.157069 5.889971 4.632744 3.404698 41 H 4.482499 3.743043 4.034692 2.678467 2.147336 42 H 2.758340 4.153780 6.486903 6.217211 7.368736 43 H 3.079315 4.114845 6.092304 6.150169 7.437963 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408132 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386045 0.000000 31 C 3.720100 2.453978 1.435336 2.454437 3.720808 32 H 11.916826 13.233471 13.607469 12.724237 11.350987 33 H 11.054312 12.178757 12.173397 11.038247 9.790351 34 H 6.978933 8.239997 8.645019 7.892867 6.566326 35 H 8.115253 8.935512 8.728662 7.652191 6.682460 36 H 6.252245 7.321415 7.322256 6.251582 4.964192 37 H 2.923183 4.253368 5.283257 5.303834 4.304292 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610634 9.731562 9.776904 8.708630 7.441587 43 H 8.506136 9.732136 10.013792 9.130609 7.814628 31 32 33 34 35 31 C 0.000000 32 H 15.015976 0.000000 33 H 13.462081 4.166288 0.000000 34 H 10.032701 5.508611 6.080795 0.000000 35 H 9.833059 7.932070 7.018329 4.190830 0.000000 36 H 8.640074 6.871141 4.871138 3.968234 5.152906 37 H 6.623102 9.745348 9.773902 5.012583 7.523080 38 H 4.583196 11.782326 11.260466 6.919325 8.556557 39 H 2.675308 14.049703 13.150984 9.044177 9.888525 40 H 2.676166 13.188703 11.224719 8.475860 7.744539 41 H 4.596527 10.717860 8.918591 6.129893 5.928099 42 H 11.084891 5.195146 2.573225 4.783070 6.261047 43 H 11.377243 4.811180 3.529867 4.756752 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590246 2.280095 0.000000 39 H 8.311042 4.707120 2.454274 0.000000 40 H 6.582334 6.321499 4.956177 4.302434 0.000000 41 H 4.185614 4.775819 4.295743 4.955198 2.475998 42 H 2.492354 7.493160 8.823846 10.686755 8.987054 43 H 3.221960 6.970021 8.510242 10.583687 9.587216 41 42 43 41 H 0.000000 42 H 6.647832 0.000000 43 H 7.215454 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252918 0.0642912 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3130501581 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2789192266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000052 0.000038 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2750 114. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3400 2645. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001745 -0.000000261 0.000000150 2 9 -0.000000075 -0.000002468 -0.000000169 3 9 -0.000001569 0.000001056 0.000000027 4 8 0.000001424 0.000000494 0.000000116 5 1 0.000001709 0.000000702 0.000000229 6 7 0.000000265 0.000001910 0.000000091 7 7 0.000001322 0.000001570 0.000000300 8 7 0.000000253 0.000001731 -0.000000010 9 7 0.000000008 0.000000094 0.000000183 10 7 -0.000001800 -0.000001453 -0.000000158 11 6 0.000001285 0.000001421 0.000000091 12 6 0.000000292 0.000002070 0.000000375 13 6 0.000000624 0.000001866 0.000000169 14 6 0.000000855 0.000000886 0.000000062 15 6 0.000000002 0.000000118 0.000000221 16 6 0.000000122 -0.000001023 -0.000000109 17 6 -0.000000740 -0.000001469 -0.000000181 18 6 -0.000001437 -0.000001348 -0.000000268 19 6 -0.000001654 -0.000000843 -0.000000028 20 6 -0.000001129 0.000000637 -0.000000312 21 6 -0.000000221 0.000000756 -0.000000146 22 6 0.000000533 0.000000032 0.000000012 23 6 0.000001311 -0.000000695 0.000000190 24 6 0.000000517 -0.000000635 -0.000000075 25 6 0.000000078 -0.000000737 -0.000000081 26 6 0.000000554 -0.000001074 0.000000078 27 6 0.000000104 -0.000001264 -0.000000106 28 6 -0.000000921 -0.000001021 -0.000000018 29 6 -0.000001413 -0.000000828 -0.000000119 30 6 -0.000000967 -0.000000439 -0.000000073 31 6 -0.000001225 -0.000001473 -0.000000498 32 1 0.000001633 0.000001140 0.000000197 33 1 -0.000000654 0.000002521 0.000000089 34 1 0.000000862 -0.000001152 0.000000038 35 1 -0.000002029 -0.000001998 -0.000000283 36 1 -0.000000514 0.000001150 0.000000044 37 1 0.000001981 -0.000001037 0.000000026 38 1 0.000001323 -0.000001101 -0.000000005 39 1 0.000000522 -0.000001490 -0.000000108 40 1 -0.000002201 -0.000000677 -0.000000219 41 1 -0.000001382 -0.000000306 -0.000000083 42 1 -0.000000286 0.000002195 0.000000128 43 1 0.000000895 0.000002446 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002521 RMS 0.000001008 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 0.000000079 Search for a local minimum. Step number 199 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 1.82D-11 DEPred=-2.68D-11 R=-6.79D-01 Trust test=-6.79D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-9.94892330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685434D-03 Quartic linear search produced a step of -0.70909. Iteration 1 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 -0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.04132 0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 0.00000 2.04007 R18 2.86819 0.00000 -0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 0.00000 -0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 -0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 -0.00000 -0.00000 -0.00000 2.04107 R36 2.78909 -0.00000 0.00000 0.00000 0.00000 2.78909 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 -0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 -0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 -0.00000 -0.00000 -0.00000 -0.00000 2.04836 R43 2.64390 -0.00000 -0.00000 0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 -0.00000 0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 -0.00000 0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 -0.00000 -0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 -0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 0.00000 0.00000 -0.00000 0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 -0.00000 -0.00000 -0.00000 2.27741 A8 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 -0.00000 -0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 -0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 -0.00000 -0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 -0.00000 -0.00000 0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92503 -0.00000 -0.00000 0.00000 -0.00000 1.92503 A16 1.88949 -0.00000 -0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87611 -0.00000 -0.00000 0.00000 -0.00000 1.87611 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 -0.00000 0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 -0.00000 0.00000 0.00000 2.00623 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00737 A24 2.11506 0.00000 0.00000 0.00000 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2.10760 A62 2.10230 -0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 -0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 -0.00000 -0.00000 0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 -0.00000 0.00000 2.09513 A67 2.09669 0.00000 -0.00000 0.00000 -0.00000 2.09669 A68 2.09253 -0.00000 0.00000 -0.00000 0.00000 2.09253 A69 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 -0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 -0.00000 0.00000 2.09494 A72 2.09949 -0.00000 -0.00000 0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 0.00000 -0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 -0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 A77 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 -0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 -0.00000 0.00000 3.13315 D3 -0.00817 -0.00000 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0.00003 -2.99361 D22 1.21642 0.00000 0.00002 0.00000 0.00003 1.21645 D23 2.27301 0.00000 0.00003 0.00001 0.00004 2.27305 D24 0.12051 0.00000 0.00003 0.00001 0.00004 0.12055 D25 -1.95261 0.00000 0.00003 0.00001 0.00004 -1.95258 D26 -0.00393 -0.00000 -0.00000 0.00000 -0.00000 -0.00393 D27 -3.13094 -0.00000 -0.00000 0.00000 -0.00000 -3.13095 D28 -0.00265 0.00000 0.00000 -0.00000 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 -0.00000 0.00000 -3.13512 D30 1.17440 0.00000 0.00001 0.00000 0.00001 1.17440 D31 -1.31617 0.00000 0.00001 -0.00000 0.00001 -1.31616 D32 -2.62174 0.00000 0.00001 -0.00000 0.00001 -2.62173 D33 -2.99870 0.00000 0.00001 -0.00000 0.00001 -2.99869 D34 0.79393 0.00000 0.00001 -0.00000 0.00001 0.79393 D35 -0.51164 0.00000 0.00001 -0.00000 0.00001 -0.51164 D36 -0.90098 0.00000 0.00001 -0.00000 0.00001 -0.90097 D37 2.89164 0.00000 0.00001 -0.00000 0.00001 2.89165 D38 1.58608 0.00000 0.00001 -0.00000 0.00001 1.58608 D39 -0.03362 0.00000 -0.00000 0.00000 -0.00000 -0.03362 D40 -2.58405 0.00000 0.00000 0.00000 0.00000 -2.58405 D41 2.44632 -0.00000 -0.00000 0.00000 -0.00000 2.44632 D42 -0.10412 0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07995 0.00000 0.00000 0.00000 0.00000 0.07995 D44 2.67474 0.00000 -0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 0.00000 0.00000 0.00000 0.00000 -2.39598 D46 0.19881 0.00000 -0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 0.00000 0.00000 -0.00000 0.00000 -2.88748 D48 0.27080 0.00000 0.00000 -0.00000 0.00000 0.27080 D49 -0.26608 -0.00000 -0.00000 -0.00000 -0.00000 -0.26608 D50 2.89220 0.00000 0.00000 -0.00000 -0.00000 2.89220 D51 2.29320 0.00000 0.00000 -0.00000 -0.00000 2.29320 D52 -0.83171 0.00000 0.00000 -0.00000 0.00000 -0.83171 D53 0.04287 -0.00000 -0.00000 0.00000 0.00000 0.04287 D54 3.07869 -0.00000 -0.00000 0.00000 0.00000 3.07869 D55 -2.52965 0.00000 0.00000 0.00000 0.00001 -2.52965 D56 0.50617 0.00000 0.00000 0.00000 0.00000 0.50617 D57 1.20081 0.00000 0.00000 0.00000 0.00000 1.20082 D58 -2.04656 0.00000 -0.00000 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-0.00000 -0.00000 0.00152 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=-2.517410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708013 5.250783 7.303172 2 9 0 -1.091599 8.017412 3.885081 3 9 0 3.926291 9.708396 4.030376 4 8 0 3.114444 5.636649 4.849350 5 1 0 3.289078 5.419101 3.912023 6 7 0 5.231390 7.470069 0.931320 7 7 0 4.367697 6.040611 2.442261 8 7 0 4.965581 7.083335 3.067021 9 7 0 2.060487 7.508370 8.471414 10 7 0 -0.517294 9.401892 15.385961 11 6 0 4.551073 6.321876 1.164638 12 6 0 5.469508 7.922561 2.151311 13 6 0 4.957394 7.164393 4.517682 14 6 0 3.556720 6.923851 5.050521 15 6 0 2.444188 8.031712 4.946858 16 6 0 1.085409 7.559522 4.605684 17 6 0 0.142469 8.435565 4.209601 18 6 0 0.383031 9.854985 4.363847 19 6 0 1.671989 10.260666 4.334223 20 6 0 2.684644 9.396686 4.460437 21 6 0 3.107245 7.546355 6.302337 22 6 0 2.326211 6.878753 7.363687 23 6 0 1.051642 5.472480 8.871391 24 6 0 1.337705 6.723970 9.342309 25 6 0 0.940403 7.282708 10.649330 26 6 0 0.404723 6.470885 11.657030 27 6 0 0.025957 7.010880 12.875445 28 6 0 0.185291 8.382403 13.105148 29 6 0 0.725941 9.203134 12.109383 30 6 0 1.099109 8.652043 10.893586 31 6 0 -0.203243 8.946338 14.366579 32 1 0 4.181174 5.675148 0.382463 33 1 0 5.988379 8.832254 2.413386 34 1 0 0.853047 6.506305 4.692608 35 1 0 -0.451628 10.488729 4.658396 36 1 0 3.749266 8.320868 6.709079 37 1 0 0.490795 4.681472 9.347144 38 1 0 0.289738 5.404144 11.500306 39 1 0 -0.386556 6.375181 13.650462 40 1 0 0.849951 10.264899 12.289552 41 1 0 1.518252 9.281358 10.117782 42 1 0 5.348569 8.135751 4.806505 43 1 0 5.602514 6.381502 4.924313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213004 0.000000 3 F 5.958378 5.297146 0.000000 4 O 2.854502 4.928351 4.231895 0.000000 5 H 3.745396 5.093356 4.337983 0.977960 0.000000 6 N 7.611827 7.000320 4.039498 4.815999 4.106535 7 N 5.596982 5.982758 4.021144 2.743704 1.926109 8 N 5.649334 6.183135 2.983140 2.948950 2.508857 9 N 2.566267 5.588312 5.295674 4.211117 5.163577 10 N 9.354954 11.598140 12.197897 11.763789 12.728014 11 C 6.849221 6.489638 4.480104 4.013794 3.155274 12 C 6.915845 6.786979 3.016888 4.248663 3.757884 13 C 4.688212 6.141509 2.787937 2.416706 2.489205 14 C 3.360254 4.915384 2.988473 1.375851 1.905802 15 C 3.718566 3.691797 2.418230 2.488992 2.934359 16 C 3.604768 2.338439 3.608220 2.806029 3.149401 17 C 4.707860 1.342792 3.996190 4.132293 4.369069 18 C 5.620844 2.404252 3.561935 5.048830 5.322248 19 C 5.823649 3.587665 2.340769 4.871095 5.121912 20 C 5.120885 4.061212 1.350483 3.804452 4.060453 21 C 2.868653 4.867783 3.241460 2.399624 3.204976 22 C 1.742446 5.007861 4.655975 2.913078 3.869325 23 C 1.714434 5.994451 7.045709 4.523153 5.440983 24 C 2.542733 6.111943 6.619986 4.952348 5.915957 25 C 3.989326 7.100979 7.655720 6.409035 7.374321 26 C 4.705666 8.064361 9.002709 7.374486 8.331319 27 C 6.080911 9.115300 10.036157 8.708930 9.670814 28 C 6.766732 9.315219 9.904788 9.180267 10.145354 29 C 6.299620 8.505795 8.704475 8.434029 9.385377 30 C 4.983012 7.370286 7.497499 7.048898 7.999381 31 C 8.197667 10.560013 11.156652 10.608427 11.573048 32 H 7.361578 6.749568 5.444201 4.592655 3.649547 33 H 7.420139 7.277084 2.763058 4.940173 4.602363 34 H 3.020322 2.591755 4.487401 2.427918 2.779491 35 H 6.252597 2.667394 4.491046 6.024617 6.344374 36 H 3.734312 5.612578 3.021923 3.326653 4.056543 37 H 2.446131 6.592920 8.083355 5.293963 6.157518 38 H 4.432941 8.168778 9.356868 7.229678 8.159553 39 H 6.777875 9.927572 11.056991 9.500632 10.452826 40 H 7.123315 8.913807 8.831056 9.050150 9.980686 41 H 4.919713 6.874260 6.560299 6.602129 7.520924 42 H 5.273521 6.506827 2.257978 3.352411 3.524455 43 H 4.701556 6.969028 3.831067 2.598252 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179799 6.620289 6.150422 0.000000 10 N 15.675329 14.237300 13.681882 7.618486 0.000000 11 C 1.354849 1.321005 2.090621 7.810234 15.408467 12 C 1.322811 2.200085 1.340435 7.192821 14.600896 13 C 3.609779 2.432694 1.452947 4.913490 12.373281 14 C 4.480032 2.870682 2.438155 3.779271 11.382425 15 C 4.920212 3.733280 3.284910 3.583798 10.937213 16 C 5.540588 4.214369 4.201188 3.987137 11.053386 17 C 6.129962 5.168351 5.137746 4.764613 11.237441 18 C 6.401301 5.841190 5.510315 5.019220 11.068101 19 C 5.660082 5.353058 4.748577 4.984217 11.299175 20 C 4.759458 4.262504 3.534951 4.476968 11.385056 21 C 5.776299 4.330842 3.759664 2.408743 9.954523 22 C 7.082730 5.393569 5.046729 1.301571 8.877422 23 C 9.192681 7.256219 7.183626 2.307075 7.767976 24 C 9.298505 7.566935 7.257401 1.377009 6.865712 25 C 10.624848 8.980264 8.586805 2.459437 5.389943 26 C 11.804064 10.040033 9.744987 3.737121 4.831753 27 C 13.037236 11.342110 10.982273 4.876709 3.509238 28 C 13.209753 11.690752 11.193871 5.074622 2.595205 29 C 12.175865 10.803574 10.209428 4.229428 3.510142 30 C 10.849864 9.430172 8.869362 2.845901 4.832852 31 C 14.567800 13.096798 12.564535 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560908 16.157635 33 H 2.150605 3.228113 2.128866 7.340348 14.523634 34 H 5.852010 4.199250 4.459645 4.091628 11.162887 35 H 7.436404 6.922637 6.593583 5.452740 10.782679 36 H 6.025201 4.877270 4.034290 2.572539 9.729359 37 H 10.053637 8.034616 8.076671 3.349953 7.730841 38 H 11.848690 9.954046 9.787926 4.091150 5.633081 39 H 13.947641 12.179435 11.880913 5.839065 3.491421 40 H 12.490697 11.277778 10.588477 4.862307 3.493120 41 H 10.072698 8.805419 8.150375 2.479523 5.649043 42 H 3.933691 3.307774 2.068832 4.963532 12.162908 43 H 4.155322 2.793128 2.085135 5.137870 12.490831 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056007 3.614083 1.517783 0.000000 15 C 4.654857 4.120626 2.693072 1.573477 0.000000 16 C 5.038194 5.037466 3.893088 2.590238 1.478392 17 C 5.759799 5.733854 4.989418 3.827471 2.450420 18 C 6.331696 5.873825 5.309213 4.374399 2.812933 19 C 5.818029 4.965178 4.518235 3.898670 2.437180 20 C 4.878556 3.906479 3.186189 2.687681 1.468869 21 C 5.475394 4.790911 2.598834 1.468531 1.585099 22 C 6.609715 6.175655 3.886445 2.620482 2.680353 23 C 8.506558 8.407134 6.088699 4.793844 4.887822 24 C 8.795551 8.379670 6.047574 4.835641 4.717465 25 C 10.194092 9.650831 7.331257 6.190360 5.944793 26 C 11.282939 10.868215 8.495767 7.333909 7.184845 27 C 12.573559 12.061113 9.705403 8.585063 8.351792 28 C 12.879503 12.170495 9.899550 8.852736 8.472502 29 C 11.946578 11.104256 8.927239 7.939520 7.458308 30 C 10.582919 9.801015 7.599449 6.570229 6.128427 31 C 14.275243 13.507072 11.260918 10.247766 9.827337 32 H 1.080222 3.136797 4.463228 4.872368 5.422566 33 H 3.150749 1.079561 2.876238 4.063182 4.429519 34 H 5.114292 5.456710 4.160449 2.759038 2.218837 35 H 7.388912 6.923188 6.350474 5.378566 3.808660 36 H 5.948083 4.887855 2.756670 2.177050 2.211846 37 H 9.280635 9.331252 7.031295 5.734905 5.865353 38 H 11.217275 10.980718 8.581523 7.387991 7.381968 39 H 13.426795 12.996859 10.610765 9.476785 9.301071 40 H 12.369698 11.384673 9.321276 8.419784 7.838613 41 H 9.905318 8.995744 6.904372 5.948977 5.399761 42 H 4.146003 2.666483 1.086265 2.176917 2.909631 43 H 3.904387 3.175231 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736326 4.063109 3.647042 2.644789 22 C 3.099938 4.140127 4.651123 4.587265 3.859705 23 C 4.749014 5.598102 6.322289 6.625514 6.125569 24 C 4.816370 5.541014 5.958166 6.140105 5.726284 25 C 6.051720 6.590591 6.814292 7.020258 6.768580 26 C 7.167283 7.706681 8.040095 8.342176 8.096252 27 C 8.355381 8.782946 8.981299 9.285634 9.141829 28 C 8.586515 8.895809 8.866676 9.092154 9.055747 29 C 7.690005 7.958402 7.780478 7.903575 7.898123 30 C 6.382124 6.755567 6.678124 6.777987 6.667370 31 C 9.942784 10.175686 10.061014 10.290389 10.328327 32 H 5.565090 6.211122 6.910018 6.552816 5.720081 33 H 5.519523 6.128493 6.022475 4.935707 3.927298 34 H 1.082042 2.111933 3.397449 3.859318 3.429716 35 H 3.308401 2.183999 1.088598 2.160289 3.326852 36 H 3.478513 4.389707 4.380087 3.703760 2.710570 37 H 5.578367 6.372510 7.184017 7.592892 7.136254 38 H 7.267363 7.897188 8.411168 8.766366 8.440126 39 H 9.239987 9.677547 9.946986 10.301792 10.149794 40 H 8.149621 8.314601 7.950022 7.997688 8.087949 41 H 5.790966 6.124928 5.892838 5.867898 5.777484 42 H 4.306611 5.248777 5.273356 4.272652 2.967527 43 H 4.679048 5.877251 6.294617 5.553841 4.221431 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093685 4.721363 3.029043 2.508473 1.400524 27 C 7.279205 5.973952 4.410346 3.779689 2.421918 28 C 7.450841 6.309428 5.209886 4.270529 2.794739 29 C 6.491326 5.521345 4.950602 3.765264 2.421938 30 C 5.131737 4.136487 3.768441 2.486132 1.399974 31 C 8.829002 7.727454 6.621141 5.705850 4.230074 32 H 6.300766 7.323049 9.049693 9.458551 10.885560 33 H 5.007835 6.460117 8.795753 8.607183 9.783349 34 H 2.958773 3.073043 4.309345 4.679956 6.007743 35 H 4.901600 5.297822 6.721004 6.270101 6.935965 36 H 1.085128 2.129154 4.479519 3.911472 4.949047 37 H 4.931959 3.482944 1.080086 2.211126 2.943513 38 H 6.288585 4.840797 2.737949 2.738089 2.162529 39 H 8.220295 6.865583 5.071766 4.653484 3.404588 40 H 6.952165 6.157067 5.889973 4.632744 3.404698 41 H 4.482495 3.743040 4.034695 2.678468 2.147337 42 H 2.758339 4.153778 6.486901 6.217208 7.368732 43 H 3.079318 4.114846 6.092305 6.150168 7.437961 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720808 32 H 11.916822 13.233466 13.607463 12.724229 11.350980 33 H 11.054330 12.178775 12.173412 11.038259 9.790364 34 H 6.978927 8.239993 8.645026 7.892883 6.566343 35 H 8.115250 8.935515 8.728683 7.652231 6.682500 36 H 6.252250 7.321419 7.322255 6.251574 4.964183 37 H 2.923180 4.253366 5.283258 5.303837 4.304296 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610637 9.731563 9.776899 8.708618 7.441574 43 H 8.506144 9.732142 10.013789 9.130597 7.814616 31 32 33 34 35 31 C 0.000000 32 H 15.015968 0.000000 33 H 13.462095 4.166288 0.000000 34 H 10.032707 5.508594 6.080833 0.000000 35 H 9.833081 7.932025 7.018381 4.190829 0.000000 36 H 8.640072 6.871132 4.871151 3.968234 5.152905 37 H 6.623103 9.745348 9.773915 5.012579 7.523081 38 H 4.583196 11.782325 11.260487 6.919309 8.556540 39 H 2.675308 14.049698 13.151003 9.044167 9.888517 40 H 2.676166 13.188693 11.224730 8.475883 7.744595 41 H 4.596527 10.717852 8.918601 6.129921 5.928158 42 H 11.084885 5.195144 2.573226 4.783072 6.261048 43 H 11.377239 4.811190 3.529848 4.756752 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590257 2.280085 0.000000 39 H 8.311049 4.707116 2.454273 0.000000 40 H 6.582322 6.321504 4.956177 4.302434 0.000000 41 H 4.185597 4.775825 4.295744 4.955198 2.475997 42 H 2.492353 7.493158 8.823855 10.686760 8.987036 43 H 3.221965 6.970022 8.510259 10.583699 9.587198 41 42 43 41 H 0.000000 42 H 6.647812 0.000000 43 H 7.215433 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252919 0.0642911 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3131333179 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2790023820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000002 -0.000015 0.000009 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. B after Tr= 0.000030 -0.000025 0.000015 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1311. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2868 1789. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1311. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2233 212. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001670 -0.000000323 0.000000118 2 9 -0.000000111 -0.000002508 -0.000000165 3 9 -0.000001520 0.000001091 0.000000041 4 8 0.000001428 0.000000606 0.000000118 5 1 0.000001757 0.000000654 0.000000192 6 7 0.000000383 0.000001891 0.000000056 7 7 0.000001373 0.000001447 0.000000225 8 7 0.000000561 0.000001700 0.000000137 9 7 -0.000000051 0.000000015 0.000000104 10 7 -0.000001776 -0.000001478 -0.000000211 11 6 0.000001169 0.000001469 0.000000211 12 6 -0.000000026 0.000002129 0.000000253 13 6 0.000000452 0.000001886 0.000000120 14 6 0.000000682 0.000000886 0.000000059 15 6 -0.000000124 0.000000199 -0.000000050 16 6 0.000000114 -0.000000920 -0.000000057 17 6 -0.000000614 -0.000001514 -0.000000145 18 6 -0.000001462 -0.000001500 -0.000000195 19 6 -0.000001636 -0.000000548 -0.000000109 20 6 -0.000001194 0.000000384 -0.000000179 21 6 0.000000004 0.000000648 0.000000066 22 6 0.000000532 0.000000081 0.000000036 23 6 0.000001437 -0.000000652 0.000000061 24 6 0.000000512 -0.000000509 -0.000000005 25 6 0.000000048 -0.000000666 -0.000000062 26 6 0.000000629 -0.000001027 -0.000000021 27 6 0.000000106 -0.000001200 -0.000000058 28 6 -0.000000906 -0.000001127 -0.000000133 29 6 -0.000001424 -0.000000789 -0.000000149 30 6 -0.000001013 -0.000000584 -0.000000117 31 6 -0.000001299 -0.000001375 -0.000000245 32 1 0.000001689 0.000001141 0.000000188 33 1 -0.000000651 0.000002559 0.000000123 34 1 0.000000880 -0.000001140 0.000000001 35 1 -0.000002022 -0.000001977 -0.000000294 36 1 -0.000000514 0.000001146 0.000000047 37 1 0.000001965 -0.000001075 0.000000048 38 1 0.000001371 -0.000001134 0.000000020 39 1 0.000000558 -0.000001498 -0.000000068 40 1 -0.000002238 -0.000000669 -0.000000215 41 1 -0.000001399 -0.000000299 -0.000000118 42 1 -0.000000261 0.000002197 0.000000125 43 1 0.000000924 0.000002380 0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002559 RMS 0.000001006 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 0.000000048 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= 1.05D-11 DEPred=-2.52D-11 R=-4.15D-01 Trust test=-4.15D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-5.01156157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78909 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 -0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27741 -0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 -0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 -0.00000 0.00000 -0.00000 -0.00000 1.87611 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00623 -0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00737 -0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 0.00000 0.00000 -0.00000 -0.00000 2.11505 A25 2.11126 0.00000 0.00000 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2.10230 A63 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A68 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 -0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 -0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 -0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00712 -0.00000 0.00000 -0.00000 -0.00000 0.00712 D2 3.13315 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D3 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12272 -0.00000 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1.21644 D23 2.27305 0.00000 0.00000 -0.00001 -0.00001 2.27304 D24 0.12055 0.00000 0.00000 -0.00001 -0.00001 0.12054 D25 -1.95258 -0.00000 0.00000 -0.00001 -0.00001 -1.95258 D26 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D27 -3.13095 -0.00000 0.00000 0.00000 0.00000 -3.13094 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D30 1.17440 0.00000 0.00000 -0.00000 -0.00000 1.17440 D31 -1.31616 0.00000 0.00000 -0.00000 -0.00000 -1.31616 D32 -2.62173 0.00000 0.00000 0.00000 0.00000 -2.62173 D33 -2.99869 -0.00000 0.00000 -0.00000 -0.00000 -2.99869 D34 0.79393 0.00000 0.00000 -0.00000 -0.00000 0.79393 D35 -0.51164 0.00000 0.00000 0.00000 0.00000 -0.51164 D36 -0.90097 0.00000 0.00000 -0.00000 -0.00000 -0.90097 D37 2.89165 0.00000 0.00000 -0.00000 -0.00000 2.89165 D38 1.58608 0.00000 0.00000 0.00000 0.00000 1.58608 D39 -0.03362 0.00000 0.00000 0.00000 0.00000 -0.03361 D40 -2.58405 -0.00000 0.00000 0.00001 0.00001 -2.58404 D41 2.44632 -0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10411 -0.00000 0.00000 0.00001 0.00001 -0.10411 D43 0.07995 0.00000 0.00000 -0.00001 -0.00001 0.07994 D44 2.67474 0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 0.00000 0.00000 -2.88747 D48 0.27080 -0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26608 0.00000 0.00000 0.00000 0.00000 -0.26607 D50 2.89220 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 -0.00000 0.00000 0.00001 0.00001 2.29321 D52 -0.83171 -0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04287 -0.00000 0.00000 -0.00001 -0.00001 0.04287 D54 3.07869 -0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52965 -0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 0.00000 0.00000 -0.00000 -0.00000 0.50617 D57 1.20082 0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04655 0.00000 0.00000 -0.00000 -0.00000 -2.04656 D59 -0.22920 0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56899 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69896 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 -0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06329 0.00000 0.00000 0.00004 0.00004 -0.06325 D76 3.06190 0.00000 0.00000 0.00004 0.00004 3.06194 D77 1.27091 0.00000 0.00000 0.00004 0.00004 1.27095 D78 -1.88708 0.00000 0.00000 0.00004 0.00004 -1.88704 D79 -2.67958 0.00000 0.00000 0.00004 0.00004 -2.67954 D80 0.44562 0.00000 0.00000 0.00004 0.00004 0.44565 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00001 -0.00001 3.13963 D83 -3.12180 0.00000 0.00000 0.00001 0.00001 -3.12179 D84 0.00988 -0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95351 0.00000 0.00000 0.00004 0.00004 -2.95347 D86 0.18849 0.00000 0.00000 0.00004 0.00004 0.18852 D87 0.19842 0.00000 0.00000 0.00004 0.00004 0.19846 D88 -2.94278 0.00000 0.00000 0.00004 0.00004 -2.94273 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00882 0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12042 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.483033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708070 5.250756 7.303191 2 9 0 -1.091591 8.017464 3.885155 3 9 0 3.926324 9.708388 4.030394 4 8 0 3.114435 5.636643 4.849337 5 1 0 3.289062 5.419100 3.912007 6 7 0 5.231343 7.470076 0.931297 7 7 0 4.367667 6.040608 2.442237 8 7 0 4.965567 7.083322 3.066998 9 7 0 2.060508 7.508358 8.471415 10 7 0 -0.517385 9.401917 15.385910 11 6 0 4.551023 6.321885 1.164614 12 6 0 5.469484 7.922555 2.151289 13 6 0 4.957400 7.164366 4.517660 14 6 0 3.556731 6.923835 5.050516 15 6 0 2.444212 8.031715 4.946881 16 6 0 1.085422 7.559544 4.605725 17 6 0 0.142487 8.435600 4.209660 18 6 0 0.383070 9.855016 4.363908 19 6 0 1.672032 10.260682 4.334270 20 6 0 2.684678 9.396689 4.460467 21 6 0 3.107282 7.546334 6.302344 22 6 0 2.326248 6.878734 7.363696 23 6 0 1.051686 5.472459 8.871404 24 6 0 1.337729 6.723957 9.342312 25 6 0 0.940407 7.282704 10.649323 26 6 0 0.404771 6.470875 11.657042 27 6 0 0.025981 7.010878 12.875446 28 6 0 0.185247 8.382414 13.105119 29 6 0 0.725853 9.203151 12.109335 30 6 0 1.099047 8.652051 10.893549 31 6 0 -0.203314 8.946357 14.366538 32 1 0 4.181107 5.675169 0.382438 33 1 0 5.988364 8.832242 2.413366 34 1 0 0.853048 6.506329 4.692649 35 1 0 -0.451578 10.488770 4.658469 36 1 0 3.749321 8.320833 6.709086 37 1 0 0.490843 4.681450 9.347161 38 1 0 0.289841 5.404125 11.500342 39 1 0 -0.386498 6.375175 13.650479 40 1 0 0.849811 10.264926 12.289480 41 1 0 1.518156 9.281370 10.117730 42 1 0 5.348592 8.135715 4.806488 43 1 0 5.602516 6.381462 4.924275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213036 0.000000 3 F 5.958384 5.297149 0.000000 4 O 2.854501 4.928348 4.231896 0.000000 5 H 3.745398 5.093362 4.337985 0.977961 0.000000 6 N 7.611825 7.000315 4.039494 4.815996 4.106531 7 N 5.596982 5.982764 4.021149 2.743703 1.926107 8 N 5.649329 6.183135 2.983141 2.948949 2.508854 9 N 2.566267 5.588264 5.295665 4.211120 5.163579 10 N 9.354953 11.598008 12.197878 11.763792 12.728014 11 C 6.849221 6.489640 4.480105 4.013792 3.155271 12 C 6.915840 6.786973 3.016882 4.248660 3.757879 13 C 4.688202 6.141509 2.787937 2.416706 2.489201 14 C 3.360251 4.915382 2.988475 1.375850 1.905802 15 C 3.718580 3.691797 2.418230 2.488993 2.934365 16 C 3.604790 2.338439 3.608221 2.806027 3.149408 17 C 4.707889 1.342792 3.996191 4.132291 4.369074 18 C 5.620874 2.404252 3.561935 5.048829 5.322251 19 C 5.823672 3.587666 2.340769 4.871095 5.121915 20 C 5.120899 4.061213 1.350483 3.804452 4.060456 21 C 2.868653 4.867782 3.241460 2.399625 3.204977 22 C 1.742446 5.007851 4.655973 2.913079 3.869328 23 C 1.714434 5.994445 7.045709 4.523153 5.440985 24 C 2.542733 6.111899 6.619979 4.952349 5.915959 25 C 3.989325 7.100905 7.655708 6.409037 7.374322 26 C 4.705666 8.064320 9.002698 7.374488 8.331322 27 C 6.080911 9.115235 10.036144 8.708932 9.670817 28 C 6.766730 9.315108 9.904771 9.180269 10.145354 29 C 6.299619 8.505650 8.704457 8.434031 9.385375 30 C 4.983010 7.370154 7.497482 7.048899 7.999380 31 C 8.197665 10.559889 11.156633 10.608430 11.573048 32 H 7.361581 6.749572 5.444204 4.592653 3.649545 33 H 7.420132 7.277073 2.763046 4.940169 4.602358 34 H 3.020340 2.591756 4.487403 2.427916 2.779502 35 H 6.252633 2.667392 4.491046 6.024618 6.344379 36 H 3.734306 5.612579 3.021924 3.326653 4.056543 37 H 2.446132 6.592919 8.083356 5.293964 6.157520 38 H 4.432941 8.168780 9.356859 7.229680 8.159557 39 H 6.777875 9.927528 11.056978 9.500635 10.452830 40 H 7.123313 8.913630 8.831034 9.050152 9.980683 41 H 4.919710 6.874098 6.560280 6.602129 7.520920 42 H 5.273512 6.506827 2.257979 3.352411 3.524452 43 H 4.701537 6.969027 3.831067 2.598253 2.702388 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179795 6.620292 6.150426 0.000000 10 N 15.675322 14.237304 13.681895 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810232 15.408459 12 C 1.322811 2.200085 1.340435 7.192820 14.600901 13 C 3.609779 2.432694 1.452947 4.913501 12.373309 14 C 4.480030 2.870684 2.438155 3.779272 11.382429 15 C 4.920209 3.733287 3.284911 3.583779 10.937177 16 C 5.540586 4.214377 4.201190 3.987100 11.053313 17 C 6.129956 5.168357 5.137746 4.764571 11.237338 18 C 6.401290 5.841194 5.510313 5.019185 11.068001 19 C 5.660071 5.353061 4.748576 4.984192 11.299105 20 C 4.759451 4.262509 3.534951 4.476951 11.385014 21 C 5.776296 4.330844 3.759663 2.408744 9.954526 22 C 7.082727 5.393571 5.046729 1.301571 8.877422 23 C 9.192677 7.256219 7.183625 2.307075 7.767973 24 C 9.298500 7.566937 7.257404 1.377009 6.865712 25 C 10.624842 8.980266 8.586811 2.459437 5.389943 26 C 11.804059 10.040035 9.744989 3.737118 4.831753 27 C 13.037230 11.342113 10.982277 4.876708 3.509237 28 C 13.209746 11.690755 11.193881 5.074622 2.595205 29 C 12.175858 10.803577 10.209442 4.229431 3.510142 30 C 10.849857 9.430175 8.869374 2.845905 4.832852 31 C 14.567793 13.096801 12.564546 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560904 16.157620 33 H 2.150605 3.228113 2.128866 7.340346 14.523643 34 H 5.852012 4.199261 4.459649 4.091588 11.162811 35 H 7.436391 6.922640 6.593581 5.452704 10.782559 36 H 6.025198 4.877271 4.034289 2.572549 9.729379 37 H 10.053633 8.034616 8.076669 3.349953 7.730836 38 H 11.848684 9.954047 9.787921 4.091144 5.633081 39 H 13.947635 12.179438 11.880915 5.839062 3.491421 40 H 12.490690 11.277782 10.588495 4.862312 3.493120 41 H 10.072690 8.805422 8.150391 2.479531 5.649043 42 H 3.933691 3.307774 2.068831 4.963544 12.162941 43 H 4.155324 2.793125 2.085135 5.137890 12.490883 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056007 3.614081 1.517783 0.000000 15 C 4.654859 4.120621 2.693073 1.573479 0.000000 16 C 5.038197 5.037463 3.893088 2.590238 1.478392 17 C 5.759799 5.733847 4.989418 3.827471 2.450420 18 C 6.331693 5.873815 5.309213 4.374400 2.812933 19 C 5.818026 4.965167 4.518235 3.898672 2.437181 20 C 4.878556 3.906471 3.186189 2.687683 1.468869 21 C 5.475393 4.790908 2.598833 1.468530 1.585098 22 C 6.609714 6.175652 3.886447 2.620482 2.680350 23 C 8.506556 8.407131 6.088698 4.793843 4.887822 24 C 8.795548 8.379668 6.047582 4.835642 4.717451 25 C 10.194088 9.650830 7.331271 6.190362 5.944770 26 C 11.282936 10.868212 8.495772 7.333908 7.184831 27 C 12.573556 12.061112 9.705413 8.585063 8.351772 28 C 12.879497 12.170498 9.899573 8.852739 8.472470 29 C 11.946570 11.104262 8.927271 7.939526 7.458268 30 C 10.582910 9.801020 7.599478 6.570234 6.128389 31 C 14.275236 13.507076 11.260944 10.247770 9.827303 32 H 1.080222 3.136797 4.463228 4.872368 5.422570 33 H 3.150749 1.079561 2.876239 4.063178 4.429510 34 H 5.114300 5.456710 4.160449 2.759036 2.218837 35 H 7.388908 6.923177 6.350475 5.378568 3.808661 36 H 5.948082 4.887852 2.756668 2.177050 2.211846 37 H 9.280634 9.331248 7.031293 5.734904 5.865355 38 H 11.217273 10.980709 8.581516 7.387987 7.381964 39 H 13.426793 12.996856 10.610771 9.476784 9.301057 40 H 12.369688 11.384682 9.321317 8.419792 7.838565 41 H 9.905307 8.995752 6.904411 5.948984 5.399712 42 H 4.146003 2.666483 1.086265 2.176917 2.909631 43 H 3.904386 3.175234 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348784 1.337109 0.000000 21 C 2.639433 3.736326 4.063112 3.647046 2.644791 22 C 3.099928 4.140119 4.651121 4.587264 3.859703 23 C 4.749008 5.598099 6.322292 6.625519 6.125570 24 C 4.816339 5.540978 5.958138 6.140087 5.726271 25 C 6.051673 6.590532 6.814239 7.020223 6.768556 26 C 7.167255 7.706648 8.040067 8.342156 8.096237 27 C 8.355342 8.782896 8.981253 9.285602 9.141807 28 C 8.586450 8.895721 8.866592 9.092096 9.055712 29 C 7.689922 7.958286 7.780364 7.903497 7.898078 30 C 6.382044 6.755459 6.678020 6.777916 6.667328 31 C 9.942713 10.175589 10.060920 10.290324 10.328288 32 H 5.565096 6.211125 6.910016 6.552814 5.720082 33 H 5.519515 6.128481 6.022459 4.935690 3.927285 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389710 4.380094 3.703767 2.710575 37 H 5.578365 6.372512 7.184024 7.592899 7.136257 38 H 7.267360 7.897189 8.411172 8.766367 8.440122 39 H 9.239959 9.677512 9.946955 10.301769 10.149778 40 H 8.149521 8.314459 7.949878 7.997589 8.087894 41 H 5.790867 6.124792 5.892703 5.867805 5.777430 42 H 4.306611 5.248777 5.273356 4.272653 2.967528 43 H 4.679048 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721360 3.029044 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794738 29 C 6.491332 5.521347 4.950598 3.765263 2.421938 30 C 5.131743 4.136489 3.768437 2.486132 1.399973 31 C 8.829005 7.727454 6.621139 5.705849 4.230074 32 H 6.300766 7.323048 9.049692 9.458547 10.885552 33 H 5.007828 6.460113 8.795748 8.607181 9.783350 34 H 2.958766 3.073026 4.309332 4.679919 6.007691 35 H 4.901606 5.297823 6.721012 6.270073 6.935908 36 H 1.085128 2.129156 4.479519 3.911479 4.949059 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288578 4.840792 2.737954 2.738087 2.162528 39 H 8.220292 6.865581 5.071767 4.653484 3.404588 40 H 6.952174 6.157070 5.889969 4.632744 3.404698 41 H 4.482504 3.743044 4.034690 2.678467 2.147337 42 H 2.758338 4.153780 6.486901 6.217217 7.368748 43 H 3.079317 4.114850 6.092304 6.150184 7.437989 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916818 13.233460 13.607450 12.724212 11.350964 33 H 11.054325 12.178773 12.173418 11.038270 9.790373 34 H 6.978895 8.239950 8.644958 7.892798 6.566262 35 H 8.115222 8.935463 8.728584 7.652096 6.682379 36 H 6.252250 7.321424 7.322272 6.251603 4.964212 37 H 2.923183 4.253367 5.283254 5.303830 4.304289 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610642 9.731575 9.776926 8.708657 7.441610 43 H 8.506157 9.732165 10.013832 9.130655 7.814669 31 32 33 34 35 31 C 0.000000 32 H 15.015954 0.000000 33 H 13.462103 4.166288 0.000000 34 H 10.032635 5.508605 6.080828 0.000000 35 H 9.832969 7.932022 7.018364 4.190830 0.000000 36 H 8.640091 6.871132 4.871146 3.968228 5.152915 37 H 6.623098 9.745347 9.773910 5.012570 7.523094 38 H 4.583196 11.782326 11.260475 6.919302 8.556550 39 H 2.675308 14.049695 13.150998 9.044136 9.888485 40 H 2.676166 13.188672 11.224747 8.475783 7.744421 41 H 4.596527 10.717832 8.918616 6.129822 5.928001 42 H 11.084916 5.195145 2.573225 4.783072 6.261050 43 H 11.377288 4.811189 3.529853 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590245 2.280098 0.000000 39 H 8.311048 4.707120 2.454274 0.000000 40 H 6.582360 6.321495 4.956177 4.302434 0.000000 41 H 4.185640 4.775816 4.295743 4.955198 2.475998 42 H 2.492352 7.493156 8.823845 10.686765 8.987088 43 H 3.221962 6.970019 8.510251 10.583712 9.587270 41 42 43 41 H 0.000000 42 H 6.647862 0.000000 43 H 7.215500 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252938 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3144924487 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2803614777 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000004 0.000010 -0.000005 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1884 5. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001641 -0.000000324 0.000000085 2 9 -0.000000150 -0.000002492 -0.000000146 3 9 -0.000001349 0.000001094 -0.000000021 4 8 0.000001457 0.000000351 0.000000193 5 1 0.000001644 0.000000683 0.000000139 6 7 0.000000445 0.000001905 0.000000081 7 7 0.000001251 0.000001468 0.000000268 8 7 0.000000620 0.000001734 0.000000064 9 7 0.000000047 0.000000028 0.000000118 10 7 -0.000001758 -0.000001504 -0.000000249 11 6 0.000001210 0.000001424 0.000000185 12 6 -0.000000075 0.000002169 0.000000265 13 6 0.000000450 0.000001843 0.000000153 14 6 0.000000868 0.000001467 0.000000071 15 6 -0.000000396 -0.000000320 -0.000000039 16 6 0.000000199 -0.000000910 -0.000000053 17 6 -0.000000473 -0.000001513 -0.000000222 18 6 -0.000001598 -0.000001450 -0.000000221 19 6 -0.000001894 -0.000000389 -0.000000207 20 6 -0.000001045 0.000000294 0.000000044 21 6 -0.000000146 0.000000562 0.000000153 22 6 0.000000563 0.000000136 -0.000000021 23 6 0.000001329 -0.000000705 0.000000055 24 6 0.000000571 -0.000000457 -0.000000041 25 6 0.000000014 -0.000000732 -0.000000046 26 6 0.000000569 -0.000001057 -0.000000011 27 6 0.000000103 -0.000001311 -0.000000118 28 6 -0.000000907 -0.000001067 -0.000000132 29 6 -0.000001429 -0.000000749 -0.000000153 30 6 -0.000000953 -0.000000530 -0.000000120 31 6 -0.000001304 -0.000001333 -0.000000154 32 1 0.000001720 0.000001127 0.000000198 33 1 -0.000000657 0.000002497 0.000000099 34 1 0.000000903 -0.000000988 -0.000000031 35 1 -0.000001937 -0.000002017 -0.000000240 36 1 -0.000000545 0.000001196 -0.000000012 37 1 0.000002008 -0.000001083 0.000000048 38 1 0.000001326 -0.000001090 0.000000015 39 1 0.000000510 -0.000001503 -0.000000072 40 1 -0.000002160 -0.000000685 -0.000000193 41 1 -0.000001350 -0.000000308 -0.000000097 42 1 -0.000000279 0.000002153 0.000000134 43 1 0.000000958 0.000002389 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002497 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000044 Search for a local minimum. Step number 201 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -1.27D-11 DEPred=-2.48D-11 R= 5.13D-01 Trust test= 5.13D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.88215091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 0.00000 0.00000 0.00000 0.00000 2.78909 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 0.00000 0.00000 -0.00000 -0.00000 2.27741 A8 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87611 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00623 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11505 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 0.00000 0.00000 2.02658 A27 2.16561 -0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03795 0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 -0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 -0.00000 0.00000 0.00000 0.00000 2.12496 A41 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 -0.00000 0.00000 0.00000 0.00000 2.13130 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 -0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12272 -0.00000 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0.00002 1.21646 D23 2.27304 0.00000 0.00000 0.00002 0.00002 2.27306 D24 0.12054 0.00000 0.00000 0.00002 0.00002 0.12056 D25 -1.95258 0.00000 0.00000 0.00002 0.00002 -1.95256 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13094 -0.00000 0.00000 -0.00001 -0.00001 -3.13095 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D30 1.17440 -0.00000 0.00000 0.00001 0.00001 1.17441 D31 -1.31616 0.00000 0.00000 0.00001 0.00001 -1.31616 D32 -2.62173 -0.00000 0.00000 0.00000 0.00000 -2.62173 D33 -2.99869 0.00000 0.00000 0.00001 0.00001 -2.99869 D34 0.79393 0.00000 0.00000 0.00001 0.00001 0.79394 D35 -0.51164 -0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 0.00000 0.00000 0.00001 0.00001 -0.90097 D37 2.89165 0.00000 0.00000 0.00001 0.00001 2.89165 D38 1.58608 -0.00000 0.00000 0.00000 0.00000 1.58608 D39 -0.03361 -0.00000 0.00000 -0.00000 -0.00000 -0.03362 D40 -2.58404 -0.00000 0.00000 -0.00001 -0.00001 -2.58405 D41 2.44632 -0.00000 0.00000 -0.00000 -0.00000 2.44632 D42 -0.10411 -0.00000 0.00000 -0.00001 -0.00001 -0.10411 D43 0.07994 -0.00000 0.00000 0.00000 0.00000 0.07995 D44 2.67474 0.00000 0.00000 0.00000 0.00000 2.67474 D45 -2.39599 0.00000 0.00000 0.00001 0.00001 -2.39598 D46 0.19881 0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88747 0.00000 0.00000 -0.00001 -0.00001 -2.88748 D48 0.27081 0.00000 0.00000 -0.00000 -0.00000 0.27080 D49 -0.26607 -0.00000 0.00000 -0.00000 -0.00000 -0.26608 D50 2.89221 -0.00000 0.00000 -0.00000 -0.00000 2.89220 D51 2.29321 -0.00000 0.00000 -0.00001 -0.00001 2.29320 D52 -0.83170 -0.00000 0.00000 -0.00001 -0.00001 -0.83171 D53 0.04287 0.00000 0.00000 0.00001 0.00001 0.04287 D54 3.07868 0.00000 0.00000 0.00001 0.00001 3.07869 D55 -2.52965 -0.00000 0.00000 0.00001 0.00001 -2.52964 D56 0.50617 -0.00000 0.00000 0.00000 0.00000 0.50617 D57 1.20081 0.00000 0.00000 0.00001 0.00001 1.20082 D58 -2.04656 -0.00000 0.00000 0.00001 0.00001 -2.04655 D59 -0.22920 -0.00000 0.00000 0.00000 0.00000 -0.22920 D60 -2.56899 -0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69895 D73 2.78065 -0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06325 -0.00000 0.00000 -0.00004 -0.00004 -0.06329 D76 3.06194 -0.00000 0.00000 -0.00003 -0.00003 3.06191 D77 1.27095 -0.00000 0.00000 -0.00004 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0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.166432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708030 5.250775 7.303178 2 9 0 -1.091599 8.017412 3.885108 3 9 0 3.926293 9.708392 4.030376 4 8 0 3.114448 5.636645 4.849349 5 1 0 3.289073 5.419101 3.912019 6 7 0 5.231381 7.470078 0.931312 7 7 0 4.367676 6.040624 2.442250 8 7 0 4.965577 7.083337 3.067013 9 7 0 2.060501 7.508364 8.471418 10 7 0 -0.517332 9.401906 15.385939 11 6 0 4.551050 6.321893 1.164628 12 6 0 5.469510 7.922561 2.151305 13 6 0 4.957398 7.164388 4.517674 14 6 0 3.556726 6.923846 5.050520 15 6 0 2.444195 8.031708 4.946865 16 6 0 1.085414 7.559519 4.605697 17 6 0 0.142471 8.435564 4.209621 18 6 0 0.383036 9.854983 4.363868 19 6 0 1.671994 10.260663 4.334238 20 6 0 2.684649 9.396683 4.460444 21 6 0 3.107257 7.546348 6.302339 22 6 0 2.326227 6.878746 7.363691 23 6 0 1.051656 5.472475 8.871396 24 6 0 1.337717 6.723966 9.342312 25 6 0 0.940409 7.282707 10.649330 26 6 0 0.404726 6.470886 11.657029 27 6 0 0.025949 7.010885 12.875440 28 6 0 0.185277 8.382409 13.105138 29 6 0 0.725931 9.203138 12.109374 30 6 0 1.099110 8.652043 10.893581 31 6 0 -0.203270 8.946348 14.366563 32 1 0 4.181139 5.675174 0.382451 33 1 0 5.988395 8.832245 2.413383 34 1 0 0.853052 6.506302 4.692620 35 1 0 -0.451621 10.488727 4.658424 36 1 0 3.749281 8.320861 6.709079 37 1 0 0.490808 4.681467 9.347149 38 1 0 0.289745 5.404144 11.500309 39 1 0 -0.386568 6.375188 13.650457 40 1 0 0.849937 10.264904 12.289539 41 1 0 1.518255 9.281357 10.117777 42 1 0 5.348577 8.135743 4.806500 43 1 0 5.602518 6.381493 4.924298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213003 0.000000 3 F 5.958379 5.297146 0.000000 4 O 2.854502 4.928351 4.231895 0.000000 5 H 3.745395 5.093351 4.337980 0.977960 0.000000 6 N 7.611831 7.000326 4.039492 4.816004 4.106541 7 N 5.596981 5.982743 4.021130 2.743703 1.926109 8 N 5.649335 6.183135 2.983135 2.948952 2.508860 9 N 2.566267 5.588301 5.295674 4.211118 5.163576 10 N 9.354954 11.598092 12.197892 11.763790 12.728012 11 C 6.849223 6.489629 4.480090 4.013796 3.155278 12 C 6.915849 6.786989 3.016889 4.248667 3.757889 13 C 4.688212 6.141510 2.787937 2.416706 2.489207 14 C 3.360255 4.915384 2.988473 1.375851 1.905801 15 C 3.718567 3.691797 2.418230 2.488991 2.934355 16 C 3.604768 2.338439 3.608219 2.806028 3.149395 17 C 4.707860 1.342792 3.996189 4.132293 4.369063 18 C 5.620843 2.404252 3.561935 5.048829 5.322243 19 C 5.823648 3.587665 2.340769 4.871094 5.121907 20 C 5.120885 4.061213 1.350482 3.804452 4.060450 21 C 2.868653 4.867782 3.241461 2.399624 3.204975 22 C 1.742446 5.007858 4.655975 2.913078 3.869325 23 C 1.714434 5.994440 7.045709 4.523154 5.440983 24 C 2.542733 6.111928 6.619985 4.952348 5.915956 25 C 3.989326 7.100954 7.655717 6.409036 7.374320 26 C 4.705666 8.064335 9.002707 7.374487 8.331320 27 C 6.080911 9.115266 10.036154 8.708931 9.670815 28 C 6.766731 9.315181 9.904784 9.180268 10.145353 29 C 6.299620 8.505758 8.704471 8.434029 9.385374 30 C 4.983011 7.370255 7.497495 7.048897 7.999379 31 C 8.197666 10.559969 11.156647 10.608428 11.573047 32 H 7.361579 6.749552 5.444185 4.592657 3.649549 33 H 7.420144 7.277104 2.763071 4.940178 4.602369 34 H 3.020322 2.591755 4.487401 2.427917 2.779486 35 H 6.252596 2.667394 4.491046 6.024616 6.344369 36 H 3.734312 5.612577 3.021925 3.326654 4.056543 37 H 2.446131 6.592907 8.083354 5.293964 6.157518 38 H 4.432941 8.168756 9.356867 7.229680 8.159555 39 H 6.777875 9.927538 11.056988 9.500634 10.452827 40 H 7.123314 8.913767 8.831050 9.050150 9.980682 41 H 4.919712 6.874231 6.560295 6.602127 7.520920 42 H 5.273521 6.506830 2.257983 3.352411 3.524456 43 H 4.701555 6.969027 3.831069 2.598251 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179800 6.620286 6.150423 0.000000 10 N 15.675328 14.237297 13.681886 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810232 15.408461 12 C 1.322811 2.200085 1.340435 7.192824 14.600900 13 C 3.609779 2.432694 1.452947 4.913493 12.373292 14 C 4.480034 2.870678 2.438154 3.779271 11.382426 15 C 4.920213 3.733268 3.284908 3.583795 10.937201 16 C 5.540591 4.214356 4.201186 3.987131 11.053362 17 C 6.129965 5.168336 5.137745 4.764604 11.237404 18 C 6.401302 5.841174 5.510312 5.019211 11.068062 19 C 5.660080 5.353042 4.748574 4.984210 11.299147 20 C 4.759456 4.262490 3.534948 4.476965 11.385041 21 C 5.776300 4.330837 3.759663 2.408743 9.954523 22 C 7.082732 5.393566 5.046729 1.301571 8.877422 23 C 9.192684 7.256218 7.183628 2.307075 7.767975 24 C 9.298506 7.566933 7.257403 1.377009 6.865712 25 C 10.624849 8.980261 8.586807 2.459437 5.389943 26 C 11.804067 10.040033 9.744991 3.737121 4.831753 27 C 13.037237 11.342109 10.982277 4.876710 3.509238 28 C 13.209752 11.690749 11.193874 5.074622 2.595205 29 C 12.175863 10.803568 10.209430 4.229428 3.510142 30 C 10.849862 9.430167 8.869362 2.845901 4.832852 31 C 14.567799 13.096794 12.564538 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560904 16.157625 33 H 2.150605 3.228112 2.128866 7.340354 14.523643 34 H 5.852014 4.199239 4.459645 4.091622 11.162865 35 H 7.436405 6.922620 6.593581 5.452728 10.782629 36 H 6.025201 4.877266 4.034289 2.572541 9.729365 37 H 10.053640 8.034615 8.076673 3.349953 7.730840 38 H 11.848694 9.954048 9.787931 4.091150 5.633081 39 H 13.947644 12.179436 11.880918 5.839065 3.491422 40 H 12.490693 11.277771 10.588477 4.862307 3.493120 41 H 10.072694 8.805411 8.150374 2.479523 5.649042 42 H 3.933690 3.307774 2.068831 4.963534 12.162919 43 H 4.155321 2.793133 2.085135 5.137876 12.490852 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614086 1.517783 0.000000 15 C 4.654849 4.120631 2.693072 1.573477 0.000000 16 C 5.038185 5.037474 3.893088 2.590238 1.478392 17 C 5.759788 5.733863 4.989419 3.827471 2.450420 18 C 6.331683 5.873833 5.309213 4.374399 2.812933 19 C 5.818016 4.965184 4.518235 3.898669 2.437180 20 C 4.878544 3.906483 3.186189 2.687681 1.468870 21 C 5.475391 4.790914 2.598835 1.468531 1.585099 22 C 6.609713 6.175658 3.886447 2.620482 2.680353 23 C 8.506558 8.407138 6.088701 4.793845 4.887820 24 C 8.795549 8.379673 6.047577 4.835642 4.717462 25 C 10.194089 9.650834 7.331262 6.190361 5.944786 26 C 11.282938 10.868220 8.495773 7.333911 7.184839 27 C 12.573558 12.061118 9.705410 8.585065 8.351784 28 C 12.879499 12.170499 9.899558 8.852737 8.472493 29 C 11.946572 11.104258 8.927246 7.939521 7.458299 30 C 10.582912 9.801018 7.599454 6.570229 6.128418 31 C 14.275238 13.507076 11.260927 10.247768 9.827327 32 H 1.080222 3.136796 4.463228 4.872365 5.422555 33 H 3.150749 1.079561 2.876238 4.063187 4.429531 34 H 5.114287 5.456717 4.160449 2.759038 2.218838 35 H 7.388900 6.923196 6.350474 5.378565 3.808659 36 H 5.948079 4.887856 2.756671 2.177050 2.211845 37 H 9.280636 9.331255 7.031297 5.734905 5.865350 38 H 11.217277 10.980723 8.581529 7.387994 7.381964 39 H 13.426795 12.996865 10.610774 9.476788 9.301064 40 H 12.369689 11.384674 9.321283 8.419785 7.838602 41 H 9.905309 8.995745 6.904377 5.948976 5.399752 42 H 4.146002 2.666483 1.086265 2.176917 2.909633 43 H 3.904390 3.175228 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384524 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736325 4.063108 3.647041 2.644789 22 C 3.099936 4.140124 4.651120 4.587262 3.859704 23 C 4.749008 5.598094 6.322281 6.625509 6.125566 24 C 4.816361 5.541002 5.958153 6.140096 5.726279 25 C 6.051707 6.590571 6.814272 7.020244 6.768572 26 C 7.167270 7.706661 8.040074 8.342161 8.096244 27 C 8.355364 8.782921 8.981272 9.285615 9.141819 28 C 8.586495 8.895779 8.866644 9.092132 9.055735 29 C 7.689986 7.958372 7.780446 7.903552 7.898111 30 C 6.382107 6.755542 6.678097 6.777968 6.667359 31 C 9.942762 10.175652 10.060978 10.290364 10.328313 32 H 5.565077 6.211105 6.909998 6.552796 5.720065 33 H 5.519538 6.128511 6.022494 4.935725 3.927313 34 H 1.082042 2.111933 3.397449 3.859318 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478513 4.389707 4.380086 3.703758 2.710570 37 H 5.578361 6.372501 7.184008 7.592885 7.136251 38 H 7.267353 7.897172 8.411151 8.766355 8.440120 39 H 9.239970 9.677521 9.946959 10.301773 10.149785 40 H 8.149600 8.314569 7.949986 7.997662 8.087935 41 H 5.790950 6.124904 5.892812 5.867879 5.777473 42 H 4.306614 5.248780 5.273359 4.272655 2.967530 43 H 4.679047 5.877251 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093686 4.721363 3.029043 2.508473 1.400524 27 C 7.279205 5.973952 4.410346 3.779689 2.421918 28 C 7.450842 6.309428 5.209886 4.270528 2.794739 29 C 6.491327 5.521345 4.950601 3.765264 2.421938 30 C 5.131737 4.136487 3.768440 2.486132 1.399973 31 C 8.829003 7.727454 6.621140 5.705850 4.230074 32 H 6.300761 7.323046 9.049692 9.458548 10.885554 33 H 5.007840 6.460123 8.795759 8.607189 9.783356 34 H 2.958772 3.073041 4.309339 4.679948 6.007730 35 H 4.901598 5.297818 6.720994 6.270085 6.935940 36 H 1.085128 2.129154 4.479520 3.911474 4.949050 37 H 4.931959 3.482944 1.080086 2.211126 2.943512 38 H 6.288586 4.840797 2.737949 2.738088 2.162529 39 H 8.220296 6.865584 5.071765 4.653484 3.404588 40 H 6.952165 6.157067 5.889972 4.632744 3.404698 41 H 4.482494 3.743040 4.034695 2.678468 2.147337 42 H 2.758339 4.153778 6.486903 6.217211 7.368737 43 H 3.079319 4.114849 6.092309 6.150175 7.437972 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916819 13.233461 13.607454 12.724218 11.350970 33 H 11.054337 12.178782 12.173420 11.038266 9.790370 34 H 6.978914 8.239978 8.645008 7.892865 6.566328 35 H 8.115224 8.935480 8.728642 7.652190 6.682467 36 H 6.252253 7.321423 7.322260 6.251579 4.964187 37 H 2.923180 4.253365 5.283257 5.303836 4.304295 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610643 9.731571 9.776907 8.708626 7.441580 43 H 8.506156 9.732158 10.013806 9.130613 7.814629 31 32 33 34 35 31 C 0.000000 32 H 15.015959 0.000000 33 H 13.462104 4.166288 0.000000 34 H 10.032687 5.508584 6.080845 0.000000 35 H 9.833035 7.932005 7.018400 4.190829 0.000000 36 H 8.640078 6.871127 4.871155 3.968233 5.152903 37 H 6.623102 9.745348 9.773921 5.012572 7.523070 38 H 4.583196 11.782325 11.260494 6.919299 8.556518 39 H 2.675308 14.049695 13.151012 9.044152 9.888483 40 H 2.676166 13.188680 11.224737 8.475864 7.744550 41 H 4.596527 10.717839 8.918607 6.129906 5.928127 42 H 11.084895 5.195144 2.573226 4.783074 6.261051 43 H 11.377258 4.811194 3.529842 4.756751 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590259 2.280085 0.000000 39 H 8.311054 4.707116 2.454273 0.000000 40 H 6.582327 6.321503 4.956177 4.302434 0.000000 41 H 4.185601 4.775824 4.295744 4.955198 2.475997 42 H 2.492353 7.493159 8.823860 10.686768 8.987044 43 H 3.221968 6.970026 8.510270 10.583715 9.587214 41 42 43 41 H 0.000000 42 H 6.647817 0.000000 43 H 7.215444 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252929 0.0642911 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3138436697 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2797127139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000016 -0.000022 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1803 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3000. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1952 1829. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001692 -0.000000295 0.000000076 2 9 -0.000000110 -0.000002482 -0.000000201 3 9 -0.000001467 0.000001096 0.000000025 4 8 0.000001531 0.000000619 0.000000148 5 1 0.000001729 0.000000689 0.000000168 6 7 0.000000355 0.000001888 0.000000232 7 7 0.000001388 0.000001326 0.000000151 8 7 0.000000596 0.000001786 0.000000257 9 7 -0.000000087 -0.000000000 -0.000000064 10 7 -0.000001719 -0.000001504 -0.000000204 11 6 0.000001183 0.000001458 0.000000153 12 6 -0.000000041 0.000002190 0.000000056 13 6 0.000000398 0.000001890 0.000000125 14 6 0.000000563 0.000000770 0.000000150 15 6 -0.000000212 0.000000329 -0.000000053 16 6 0.000000088 -0.000000897 -0.000000064 17 6 -0.000000552 -0.000001619 -0.000000092 18 6 -0.000001408 -0.000001434 -0.000000166 19 6 -0.000001676 -0.000000550 -0.000000131 20 6 -0.000001244 0.000000281 -0.000000160 21 6 0.000000170 0.000000650 0.000000053 22 6 0.000000448 0.000000108 0.000000050 23 6 0.000001454 -0.000000699 0.000000039 24 6 0.000000495 -0.000000452 0.000000016 25 6 0.000000033 -0.000000677 -0.000000053 26 6 0.000000544 -0.000001009 -0.000000021 27 6 0.000000131 -0.000001221 -0.000000060 28 6 -0.000000869 -0.000001147 -0.000000117 29 6 -0.000001437 -0.000000796 -0.000000195 30 6 -0.000000961 -0.000000552 -0.000000086 31 6 -0.000001386 -0.000001336 -0.000000224 32 1 0.000001700 0.000001130 0.000000200 33 1 -0.000000655 0.000002541 0.000000141 34 1 0.000000883 -0.000001097 -0.000000004 35 1 -0.000002021 -0.000001973 -0.000000306 36 1 -0.000000520 0.000001108 0.000000047 37 1 0.000001981 -0.000001087 0.000000081 38 1 0.000001394 -0.000001141 0.000000030 39 1 0.000000574 -0.000001497 -0.000000057 40 1 -0.000002231 -0.000000665 -0.000000207 41 1 -0.000001409 -0.000000310 -0.000000125 42 1 -0.000000284 0.000002210 0.000000142 43 1 0.000000961 0.000002372 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002541 RMS 0.000001006 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 202 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -1.23D-11 DEPred=-2.17D-11 R= 5.67D-01 Trust test= 5.67D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-4.29734398D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78909 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R44 2.71239 -0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79410 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27741 -0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 0.00000 0.00000 -0.00000 -0.00000 1.87611 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00623 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11505 A25 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A26 2.02658 0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 -0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A30 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A31 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 0.00000 0.00000 -0.00000 -0.00000 2.08256 A33 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A34 2.10833 0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 -0.00000 0.00000 -0.00000 -0.00000 2.07570 A36 2.08296 -0.00000 0.00000 0.00000 0.00000 2.08296 A37 2.03795 0.00000 0.00000 0.00000 0.00000 2.03796 A38 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 -0.00000 0.00000 -0.00000 -0.00000 2.16806 A40 2.12496 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A41 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 -0.00000 0.00000 -0.00000 -0.00000 2.11427 A43 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A44 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 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0.00001 -2.58404 D41 2.44632 -0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10411 -0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07995 0.00000 0.00000 -0.00001 -0.00001 0.07994 D44 2.67474 0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 0.00000 0.00000 -2.88747 D48 0.27080 -0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26608 0.00000 0.00000 0.00000 0.00000 -0.26607 D50 2.89220 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 0.00000 0.00000 0.00001 0.00001 2.29321 D52 -0.83171 0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04287 0.00000 0.00000 -0.00001 -0.00001 0.04287 D54 3.07869 0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52964 -0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 0.00000 0.00000 -0.00000 -0.00000 0.50617 D57 1.20082 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04655 0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 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0.00000 0.00004 0.00004 1.27096 D78 -1.88708 0.00000 0.00000 0.00004 0.00004 -1.88704 D79 -2.67957 0.00000 0.00000 0.00004 0.00004 -2.67953 D80 0.44562 0.00000 0.00000 0.00003 0.00003 0.44566 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95351 0.00000 0.00000 0.00004 0.00004 -2.95347 D86 0.18849 0.00000 0.00000 0.00004 0.00004 0.18853 D87 0.19842 0.00000 0.00000 0.00004 0.00004 0.19846 D88 -2.94277 0.00000 0.00000 0.00004 0.00004 -2.94273 D89 -3.13237 -0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12042 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.513027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708076 5.250753 7.303193 2 9 0 -1.091590 8.017470 3.885163 3 9 0 3.926328 9.708386 4.030396 4 8 0 3.114435 5.636642 4.849336 5 1 0 3.289058 5.419100 3.912005 6 7 0 5.231339 7.470077 0.931295 7 7 0 4.367661 6.040610 2.442234 8 7 0 4.965566 7.083320 3.066996 9 7 0 2.060510 7.508357 8.471415 10 7 0 -0.517397 9.401920 15.385904 11 6 0 4.551016 6.321888 1.164612 12 6 0 5.469483 7.922553 2.151287 13 6 0 4.957401 7.164363 4.517658 14 6 0 3.556732 6.923834 5.050516 15 6 0 2.444214 8.031715 4.946883 16 6 0 1.085423 7.559545 4.605729 17 6 0 0.142489 8.435604 4.209665 18 6 0 0.383074 9.855019 4.363914 19 6 0 1.672037 10.260684 4.334275 20 6 0 2.684682 9.396689 4.460469 21 6 0 3.107286 7.546331 6.302345 22 6 0 2.326251 6.878732 7.363697 23 6 0 1.051692 5.472457 8.871406 24 6 0 1.337732 6.723956 9.342313 25 6 0 0.940408 7.282703 10.649323 26 6 0 0.404777 6.470874 11.657044 27 6 0 0.025984 7.010878 12.875446 28 6 0 0.185241 8.382415 13.105116 29 6 0 0.725844 9.203152 12.109330 30 6 0 1.099040 8.652052 10.893545 31 6 0 -0.203323 8.946359 14.366533 32 1 0 4.181096 5.675174 0.382435 33 1 0 5.988367 8.832238 2.413364 34 1 0 0.853048 6.506331 4.692652 35 1 0 -0.451572 10.488774 4.658477 36 1 0 3.749326 8.320830 6.709086 37 1 0 0.490850 4.681447 9.347164 38 1 0 0.289854 5.404122 11.500346 39 1 0 -0.386491 6.375175 13.650481 40 1 0 0.849795 10.264929 12.289472 41 1 0 1.518146 9.281372 10.117724 42 1 0 5.348595 8.135711 4.806486 43 1 0 5.602516 6.381457 4.924271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213040 0.000000 3 F 5.958384 5.297149 0.000000 4 O 2.854500 4.928348 4.231895 0.000000 5 H 3.745397 5.093361 4.337984 0.977961 0.000000 6 N 7.611825 7.000314 4.039493 4.815996 4.106531 7 N 5.596981 5.982761 4.021146 2.743703 1.926107 8 N 5.649328 6.183135 2.983140 2.948949 2.508854 9 N 2.566267 5.588259 5.295664 4.211120 5.163578 10 N 9.354952 11.597994 12.197876 11.763791 12.728013 11 C 6.849221 6.489637 4.480103 4.013792 3.155271 12 C 6.915839 6.786973 3.016882 4.248660 3.757880 13 C 4.688201 6.141509 2.787937 2.416706 2.489202 14 C 3.360251 4.915383 2.988474 1.375850 1.905802 15 C 3.718582 3.691797 2.418230 2.488993 2.934363 16 C 3.604794 2.338439 3.608221 2.806028 3.149407 17 C 4.707893 1.342792 3.996191 4.132291 4.369072 18 C 5.620877 2.404251 3.561935 5.048829 5.322250 19 C 5.823675 3.587666 2.340769 4.871095 5.121914 20 C 5.120901 4.061213 1.350483 3.804452 4.060455 21 C 2.868653 4.867782 3.241460 2.399625 3.204977 22 C 1.742446 5.007850 4.655973 2.913079 3.869327 23 C 1.714434 5.994446 7.045708 4.523153 5.440984 24 C 2.542733 6.111896 6.619978 4.952349 5.915958 25 C 3.989325 7.100899 7.655707 6.409037 7.374321 26 C 4.705666 8.064317 9.002697 7.374488 8.331322 27 C 6.080911 9.115229 10.036142 8.708932 9.670816 28 C 6.766730 9.315096 9.904770 9.180269 10.145353 29 C 6.299618 8.505636 8.704455 8.434031 9.385374 30 C 4.983010 7.370141 7.497481 7.048899 7.999379 31 C 8.197665 10.559876 11.156632 10.608429 11.573047 32 H 7.361580 6.749568 5.444201 4.592653 3.649545 33 H 7.420132 7.277075 2.763048 4.940170 4.602359 34 H 3.020344 2.591756 4.487403 2.427917 2.779501 35 H 6.252637 2.667392 4.491046 6.024618 6.344377 36 H 3.734306 5.612578 3.021923 3.326653 4.056543 37 H 2.446132 6.592922 8.083356 5.293963 6.157519 38 H 4.432941 8.168782 9.356858 7.229679 8.159557 39 H 6.777875 9.927525 11.056977 9.500635 10.452829 40 H 7.123313 8.913612 8.831033 9.050152 9.980682 41 H 4.919710 6.874082 6.560278 6.602129 7.520919 42 H 5.273510 6.506828 2.257979 3.352411 3.524453 43 H 4.701535 6.969027 3.831067 2.598252 2.702388 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179794 6.620291 6.150427 0.000000 10 N 15.675322 14.237303 13.681896 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408458 12 C 1.322811 2.200085 1.340435 7.192820 14.600902 13 C 3.609778 2.432694 1.452947 4.913502 12.373313 14 C 4.480030 2.870684 2.438155 3.779272 11.382429 15 C 4.920208 3.733284 3.284911 3.583777 10.937174 16 C 5.540585 4.214375 4.201189 3.987097 11.053306 17 C 6.129955 5.168354 5.137746 4.764567 11.237327 18 C 6.401289 5.841190 5.510312 5.019181 11.067990 19 C 5.660069 5.353058 4.748575 4.984189 11.299098 20 C 4.759450 4.262506 3.534950 4.476949 11.385010 21 C 5.776296 4.330843 3.759663 2.408744 9.954526 22 C 7.082727 5.393570 5.046729 1.301571 8.877423 23 C 9.192677 7.256218 7.183625 2.307075 7.767973 24 C 9.298499 7.566936 7.257404 1.377009 6.865712 25 C 10.624842 8.980265 8.586811 2.459437 5.389943 26 C 11.804058 10.040034 9.744988 3.737118 4.831753 27 C 13.037229 11.342112 10.982277 4.876708 3.509237 28 C 13.209745 11.690754 11.193882 5.074623 2.595205 29 C 12.175857 10.803576 10.209443 4.229432 3.510142 30 C 10.849857 9.430174 8.869375 2.845906 4.832852 31 C 14.567792 13.096800 12.564548 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560902 16.157617 33 H 2.150605 3.228113 2.128866 7.340347 14.523646 34 H 5.852012 4.199259 4.459649 4.091585 11.162804 35 H 7.436390 6.922637 6.593580 5.452700 10.782545 36 H 6.025198 4.877271 4.034289 2.572550 9.729381 37 H 10.053633 8.034615 8.076669 3.349953 7.730835 38 H 11.848683 9.954046 9.787920 4.091143 5.633081 39 H 13.947635 12.179437 11.880915 5.839062 3.491421 40 H 12.490689 11.277781 10.588497 4.862312 3.493120 41 H 10.072690 8.805420 8.150393 2.479531 5.649043 42 H 3.933691 3.307774 2.068832 4.963545 12.162945 43 H 4.155324 2.793126 2.085135 5.137893 12.490889 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056007 3.614081 1.517783 0.000000 15 C 4.654857 4.120621 2.693073 1.573479 0.000000 16 C 5.038195 5.037463 3.893089 2.590238 1.478392 17 C 5.759796 5.733847 4.989418 3.827471 2.450420 18 C 6.331689 5.873815 5.309213 4.374400 2.812933 19 C 5.818023 4.965167 4.518235 3.898672 2.437181 20 C 4.878553 3.906471 3.186190 2.687682 1.468869 21 C 5.475392 4.790908 2.598834 1.468530 1.585098 22 C 6.609713 6.175652 3.886447 2.620482 2.680349 23 C 8.506555 8.407131 6.088697 4.793842 4.887822 24 C 8.795547 8.379668 6.047583 4.835642 4.717450 25 C 10.194086 9.650831 7.331272 6.190362 5.944768 26 C 11.282935 10.868211 8.495772 7.333908 7.184830 27 C 12.573554 12.061112 9.705414 8.585063 8.351770 28 C 12.879495 12.170499 9.899576 8.852739 8.472468 29 C 11.946568 11.104263 8.927275 7.939527 7.458265 30 C 10.582908 9.801021 7.599481 6.570235 6.128385 31 C 14.275234 13.507077 11.260947 10.247770 9.827300 32 H 1.080222 3.136797 4.463228 4.872367 5.422567 33 H 3.150749 1.079561 2.876239 4.063179 4.429511 34 H 5.114299 5.456710 4.160450 2.759036 2.218837 35 H 7.388905 6.923177 6.350475 5.378568 3.808661 36 H 5.948081 4.887852 2.756669 2.177050 2.211846 37 H 9.280633 9.331248 7.031293 5.734903 5.865355 38 H 11.217273 10.980708 8.581514 7.387986 7.381964 39 H 13.426792 12.996856 10.610771 9.476784 9.301056 40 H 12.369686 11.384684 9.321322 8.419793 7.838561 41 H 9.905305 8.995753 6.904416 5.948985 5.399708 42 H 4.146003 2.666483 1.086265 2.176918 2.909632 43 H 3.904387 3.175234 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639433 3.736326 4.063112 3.647046 2.644791 22 C 3.099927 4.140118 4.651120 4.587264 3.859703 23 C 4.749009 5.598100 6.322293 6.625520 6.125570 24 C 4.816337 5.540976 5.958135 6.140085 5.726270 25 C 6.051669 6.590527 6.814234 7.020220 6.768554 26 C 7.167254 7.706646 8.040065 8.342155 8.096236 27 C 8.355339 8.782891 8.981249 9.285599 9.141805 28 C 8.586444 8.895712 8.866583 9.092090 9.055709 29 C 7.689914 7.958274 7.780352 7.903489 7.898074 30 C 6.382037 6.755449 6.678010 6.777909 6.667324 31 C 9.942707 10.175579 10.060910 10.290317 10.328284 32 H 5.565093 6.211121 6.910012 6.552810 5.720078 33 H 5.519517 6.128483 6.022461 4.935692 3.927287 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389709 4.380093 3.703766 2.710574 37 H 5.578367 6.372514 7.184026 7.592901 7.136258 38 H 7.267361 7.897191 8.411173 8.766368 8.440122 39 H 9.239957 9.677509 9.946953 10.301768 10.149776 40 H 8.149512 8.314445 7.949863 7.997579 8.087888 41 H 5.790858 6.124779 5.892689 5.867796 5.777425 42 H 4.306612 5.248778 5.273357 4.272654 2.967529 43 H 4.679048 5.877251 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721360 3.029045 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209884 4.270528 2.794738 29 C 6.491333 5.521347 4.950598 3.765263 2.421938 30 C 5.131744 4.136489 3.768437 2.486132 1.399973 31 C 8.829005 7.727454 6.621139 5.705849 4.230074 32 H 6.300765 7.323047 9.049691 9.458545 10.885550 33 H 5.007829 6.460114 8.795749 8.607182 9.783351 34 H 2.958766 3.073026 4.309332 4.679917 6.007688 35 H 4.901606 5.297822 6.721013 6.270070 6.935902 36 H 1.085128 2.129156 4.479519 3.911479 4.949060 37 H 4.931959 3.482944 1.080086 2.211125 2.943510 38 H 6.288577 4.840791 2.737954 2.738087 2.162528 39 H 8.220291 6.865581 5.071767 4.653484 3.404588 40 H 6.952175 6.157071 5.889968 4.632744 3.404698 41 H 4.482505 3.743045 4.034690 2.678467 2.147337 42 H 2.758338 4.153780 6.486900 6.217218 7.368750 43 H 3.079317 4.114850 6.092303 6.150185 7.437991 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916817 13.233458 13.607447 12.724208 11.350961 33 H 11.054326 12.178774 12.173420 11.038273 9.790376 34 H 6.978893 8.239947 8.644952 7.892790 6.566255 35 H 8.115220 8.935458 8.728573 7.652081 6.682367 36 H 6.252250 7.321424 7.322273 6.251606 4.964214 37 H 2.923184 4.253366 5.283253 5.303829 4.304288 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610642 9.731576 9.776929 8.708662 7.441614 43 H 8.506158 9.732167 10.013837 9.130661 7.814675 31 32 33 34 35 31 C 0.000000 32 H 15.015951 0.000000 33 H 13.462105 4.166288 0.000000 34 H 10.032628 5.508603 6.080830 0.000000 35 H 9.832956 7.932017 7.018366 4.190830 0.000000 36 H 8.640093 6.871131 4.871146 3.968228 5.152913 37 H 6.623097 9.745346 9.773911 5.012571 7.523097 38 H 4.583196 11.782326 11.260474 6.919303 8.556552 39 H 2.675308 14.049694 13.150999 9.044134 9.888482 40 H 2.676166 13.188668 11.224751 8.475774 7.744402 41 H 4.596527 10.717828 8.918619 6.129814 5.927984 42 H 11.084919 5.195145 2.573226 4.783072 6.261051 43 H 11.377293 4.811189 3.529852 4.756752 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590243 2.280100 0.000000 39 H 8.311048 4.707120 2.454275 0.000000 40 H 6.582363 6.321494 4.956177 4.302434 0.000000 41 H 4.185645 4.775815 4.295743 4.955199 2.475998 42 H 2.492352 7.493155 8.823843 10.686765 8.987094 43 H 3.221964 6.970018 8.510249 10.583714 9.587278 41 42 43 41 H 0.000000 42 H 6.647867 0.000000 43 H 7.215508 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252940 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3146795498 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2805485726 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000015 0.000022 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1884 5. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001650 -0.000000285 0.000000120 2 9 -0.000000192 -0.000002504 -0.000000163 3 9 -0.000001331 0.000001133 -0.000000032 4 8 0.000001445 0.000000410 0.000000169 5 1 0.000001663 0.000000667 0.000000154 6 7 0.000000400 0.000001925 0.000000097 7 7 0.000001246 0.000001428 0.000000251 8 7 0.000000585 0.000001788 0.000000038 9 7 0.000000066 0.000000016 0.000000103 10 7 -0.000001760 -0.000001502 -0.000000249 11 6 0.000001262 0.000001423 0.000000184 12 6 -0.000000013 0.000002141 0.000000243 13 6 0.000000447 0.000001840 0.000000187 14 6 0.000000801 0.000001383 0.000000082 15 6 -0.000000346 -0.000000333 -0.000000009 16 6 0.000000213 -0.000000889 -0.000000059 17 6 -0.000000420 -0.000001533 -0.000000192 18 6 -0.000001623 -0.000001407 -0.000000247 19 6 -0.000001898 -0.000000418 -0.000000173 20 6 -0.000001044 0.000000270 0.000000022 21 6 -0.000000173 0.000000638 0.000000080 22 6 0.000000590 0.000000137 -0.000000007 23 6 0.000001336 -0.000000725 0.000000086 24 6 0.000000537 -0.000000492 -0.000000029 25 6 0.000000031 -0.000000734 -0.000000042 26 6 0.000000581 -0.000001065 -0.000000010 27 6 0.000000106 -0.000001317 -0.000000117 28 6 -0.000000902 -0.000001064 -0.000000146 29 6 -0.000001407 -0.000000747 -0.000000144 30 6 -0.000000971 -0.000000530 -0.000000121 31 6 -0.000001299 -0.000001335 -0.000000157 32 1 0.000001704 0.000001130 0.000000203 33 1 -0.000000663 0.000002494 0.000000103 34 1 0.000000902 -0.000001002 -0.000000020 35 1 -0.000001931 -0.000002023 -0.000000238 36 1 -0.000000532 0.000001173 0.000000005 37 1 0.000001980 -0.000001077 0.000000042 38 1 0.000001307 -0.000001089 0.000000008 39 1 0.000000505 -0.000001503 -0.000000079 40 1 -0.000002168 -0.000000683 -0.000000198 41 1 -0.000001357 -0.000000302 -0.000000099 42 1 -0.000000276 0.000002161 0.000000124 43 1 0.000000951 0.000002400 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002504 RMS 0.000001004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000044 Search for a local minimum. Step number 203 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 1.82D-12 DEPred=-2.51D-11 R=-7.24D-02 Trust test=-7.24D-02 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-4.16048775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78909 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87611 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11505 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 0.00000 0.00000 2.02658 A27 2.16561 -0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 -0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12496 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 -0.00000 0.00000 0.00000 0.00000 2.13130 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 -0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12272 -0.00000 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0.00000 0.00000 -0.22920 D60 -2.56899 -0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69895 D73 2.78065 -0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06324 -0.00000 0.00000 -0.00004 -0.00004 -0.06328 D76 3.06195 -0.00000 0.00000 -0.00003 -0.00003 3.06191 D77 1.27096 -0.00000 0.00000 -0.00004 -0.00004 1.27092 D78 -1.88704 -0.00000 0.00000 -0.00003 -0.00003 -1.88707 D79 -2.67953 -0.00000 0.00000 -0.00004 -0.00004 -2.67957 D80 0.44566 -0.00000 0.00000 -0.00003 -0.00003 0.44562 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 0.00000 0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95347 -0.00000 0.00000 -0.00004 -0.00004 -2.95351 D86 0.18853 -0.00000 0.00000 -0.00004 -0.00004 0.18849 D87 0.19846 -0.00000 0.00000 -0.00004 -0.00004 0.19842 D88 -2.94273 -0.00000 0.00000 -0.00004 -0.00004 -2.94277 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02158 -0.00000 0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12042 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.260203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708036 5.250773 7.303180 2 9 0 -1.091598 8.017416 3.885117 3 9 0 3.926296 9.708391 4.030376 4 8 0 3.114448 5.636644 4.849348 5 1 0 3.289070 5.419102 3.912018 6 7 0 5.231377 7.470079 0.931310 7 7 0 4.367670 6.040626 2.442247 8 7 0 4.965575 7.083335 3.067010 9 7 0 2.060505 7.508363 8.471418 10 7 0 -0.517344 9.401910 15.385933 11 6 0 4.551043 6.321896 1.164625 12 6 0 5.469510 7.922559 2.151303 13 6 0 4.957399 7.164385 4.517671 14 6 0 3.556728 6.923845 5.050519 15 6 0 2.444197 8.031707 4.946866 16 6 0 1.085415 7.559520 4.605701 17 6 0 0.142473 8.435566 4.209628 18 6 0 0.383039 9.854985 4.363877 19 6 0 1.671998 10.260664 4.334244 20 6 0 2.684652 9.396682 4.460447 21 6 0 3.107261 7.546346 6.302340 22 6 0 2.326231 6.878744 7.363693 23 6 0 1.051661 5.472473 8.871397 24 6 0 1.337721 6.723964 9.342313 25 6 0 0.940411 7.282706 10.649329 26 6 0 0.404730 6.470885 11.657030 27 6 0 0.025951 7.010885 12.875439 28 6 0 0.185271 8.382411 13.105135 29 6 0 0.725923 9.203140 12.109369 30 6 0 1.099104 8.652044 10.893578 31 6 0 -0.203279 8.946351 14.366558 32 1 0 4.181128 5.675180 0.382447 33 1 0 5.988398 8.832242 2.413381 34 1 0 0.853052 6.506303 4.692623 35 1 0 -0.451616 10.488730 4.658436 36 1 0 3.749286 8.320858 6.709079 37 1 0 0.490814 4.681465 9.347151 38 1 0 0.289754 5.404142 11.500313 39 1 0 -0.386564 6.375188 13.650457 40 1 0 0.849923 10.264907 12.289531 41 1 0 1.518247 9.281358 10.117772 42 1 0 5.348580 8.135739 4.806497 43 1 0 5.602518 6.381489 4.924294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213006 0.000000 3 F 5.958379 5.297146 0.000000 4 O 2.854502 4.928351 4.231895 0.000000 5 H 3.745395 5.093351 4.337980 0.977960 0.000000 6 N 7.611832 7.000327 4.039491 4.816004 4.106542 7 N 5.596981 5.982741 4.021127 2.743703 1.926110 8 N 5.649335 6.183135 2.983135 2.948952 2.508861 9 N 2.566267 5.588296 5.295673 4.211118 5.163576 10 N 9.354953 11.598076 12.197891 11.763790 12.728012 11 C 6.849223 6.489628 4.480088 4.013797 3.155278 12 C 6.915849 6.786992 3.016889 4.248668 3.757890 13 C 4.688211 6.141511 2.787938 2.416706 2.489207 14 C 3.360255 4.915384 2.988473 1.375851 1.905801 15 C 3.718568 3.691797 2.418230 2.488991 2.934354 16 C 3.604770 2.338439 3.608219 2.806028 3.149394 17 C 4.707862 1.342792 3.996189 4.132293 4.369062 18 C 5.620845 2.404252 3.561935 5.048830 5.322242 19 C 5.823649 3.587665 2.340770 4.871094 5.121907 20 C 5.120886 4.061213 1.350482 3.804452 4.060449 21 C 2.868653 4.867782 3.241462 2.399624 3.204975 22 C 1.742446 5.007856 4.655976 2.913078 3.869325 23 C 1.714434 5.994438 7.045709 4.523153 5.440983 24 C 2.542733 6.111923 6.619985 4.952348 5.915956 25 C 3.989326 7.100946 7.655717 6.409036 7.374320 26 C 4.705666 8.064329 9.002707 7.374487 8.331320 27 C 6.080911 9.115257 10.036154 8.708931 9.670814 28 C 6.766731 9.315167 9.904784 9.180268 10.145352 29 C 6.299619 8.505742 8.704470 8.434029 9.385374 30 C 4.983011 7.370241 7.497495 7.048897 7.999378 31 C 8.197666 10.559954 11.156646 10.608428 11.573046 32 H 7.361579 6.749549 5.444182 4.592657 3.649549 33 H 7.420145 7.277108 2.763073 4.940179 4.602370 34 H 3.020325 2.591755 4.487400 2.427917 2.779485 35 H 6.252597 2.667394 4.491046 6.024616 6.344368 36 H 3.734312 5.612576 3.021925 3.326654 4.056543 37 H 2.446131 6.592906 8.083354 5.293963 6.157517 38 H 4.432941 8.168754 9.356866 7.229680 8.159555 39 H 6.777875 9.927531 11.056988 9.500634 10.452827 40 H 7.123314 8.913748 8.831049 9.050150 9.980681 41 H 4.919712 6.874215 6.560294 6.602127 7.520919 42 H 5.273520 6.506831 2.257984 3.352411 3.524457 43 H 4.701554 6.969028 3.831069 2.598250 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179800 6.620285 6.150424 0.000000 10 N 15.675328 14.237297 13.681888 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810231 15.408460 12 C 1.322811 2.200085 1.340435 7.192825 14.600902 13 C 3.609779 2.432694 1.452947 4.913495 12.373295 14 C 4.480034 2.870677 2.438155 3.779272 11.382427 15 C 4.920213 3.733266 3.284908 3.583793 10.937198 16 C 5.540591 4.214353 4.201186 3.987128 11.053354 17 C 6.129966 5.168334 5.137745 4.764599 11.237391 18 C 6.401303 5.841172 5.510313 5.019206 11.068048 19 C 5.660080 5.353039 4.748574 4.984206 11.299137 20 C 4.759456 4.262487 3.534947 4.476963 11.385036 21 C 5.776300 4.330836 3.759663 2.408743 9.954524 22 C 7.082732 5.393565 5.046729 1.301571 8.877422 23 C 9.192684 7.256217 7.183628 2.307075 7.767975 24 C 9.298506 7.566932 7.257403 1.377009 6.865712 25 C 10.624849 8.980261 8.586808 2.459437 5.389943 26 C 11.804067 10.040033 9.744991 3.737121 4.831753 27 C 13.037237 11.342109 10.982278 4.876710 3.509238 28 C 13.209752 11.690748 11.193876 5.074622 2.595205 29 C 12.175862 10.803568 10.209431 4.229429 3.510142 30 C 10.849862 9.430166 8.869364 2.845902 4.832852 31 C 14.567799 13.096794 12.564540 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560902 16.157622 33 H 2.150605 3.228112 2.128866 7.340355 14.523646 34 H 5.852015 4.199237 4.459645 4.091620 11.162858 35 H 7.436406 6.922618 6.593581 5.452722 10.782611 36 H 6.025200 4.877266 4.034290 2.572542 9.729368 37 H 10.053641 8.034615 8.076673 3.349953 7.730839 38 H 11.848694 9.954048 9.787931 4.091149 5.633081 39 H 13.947644 12.179436 11.880919 5.839065 3.491422 40 H 12.490692 11.277771 10.588479 4.862307 3.493120 41 H 10.072694 8.805410 8.150376 2.479524 5.649042 42 H 3.933690 3.307774 2.068831 4.963536 12.162924 43 H 4.155321 2.793134 2.085135 5.137878 12.490858 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614087 1.517783 0.000000 15 C 4.654848 4.120632 2.693072 1.573476 0.000000 16 C 5.038184 5.037475 3.893089 2.590238 1.478392 17 C 5.759787 5.733865 4.989419 3.827471 2.450420 18 C 6.331682 5.873835 5.309213 4.374399 2.812933 19 C 5.818014 4.965186 4.518235 3.898669 2.437180 20 C 4.878542 3.906484 3.186189 2.687680 1.468870 21 C 5.475390 4.790915 2.598835 1.468531 1.585099 22 C 6.609713 6.175659 3.886447 2.620482 2.680353 23 C 8.506558 8.407139 6.088701 4.793845 4.887820 24 C 8.795549 8.379674 6.047578 4.835642 4.717460 25 C 10.194089 9.650835 7.331263 6.190361 5.944784 26 C 11.282938 10.868220 8.495774 7.333911 7.184838 27 C 12.573557 12.061119 9.705412 8.585065 8.351782 28 C 12.879498 12.170500 9.899561 8.852738 8.472490 29 C 11.946570 11.104260 8.927249 7.939522 7.458295 30 C 10.582911 9.801019 7.599457 6.570230 6.128415 31 C 14.275236 13.507077 11.260931 10.247768 9.827324 32 H 1.080222 3.136796 4.463228 4.872364 5.422552 33 H 3.150749 1.079561 2.876238 4.063188 4.429533 34 H 5.114286 5.456718 4.160449 2.759038 2.218838 35 H 7.388898 6.923199 6.350474 5.378564 3.808659 36 H 5.948079 4.887856 2.756671 2.177050 2.211845 37 H 9.280636 9.331256 7.031297 5.734905 5.865350 38 H 11.217277 10.980723 8.581529 7.387994 7.381963 39 H 13.426795 12.996866 10.610775 9.476788 9.301063 40 H 12.369687 11.384676 9.321287 8.419785 7.838598 41 H 9.905308 8.995746 6.904380 5.948977 5.399748 42 H 4.146002 2.666482 1.086265 2.176917 2.909633 43 H 3.904390 3.175228 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777399 2.384524 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736325 4.063107 3.647040 2.644789 22 C 3.099936 4.140123 4.651119 4.587261 3.859704 23 C 4.749008 5.598092 6.322279 6.625508 6.125566 24 C 4.816358 5.540997 5.958149 6.140093 5.726278 25 C 6.051702 6.590564 6.814264 7.020239 6.768570 26 C 7.167267 7.706656 8.040068 8.342157 8.096243 27 C 8.355360 8.782914 8.981265 9.285610 9.141817 28 C 8.586489 8.895768 8.866633 9.092124 9.055732 29 C 7.689978 7.958359 7.780432 7.903542 7.898106 30 C 6.382100 6.755530 6.678085 6.777959 6.667355 31 C 9.942754 10.175641 10.060965 10.290355 10.328309 32 H 5.565074 6.211102 6.909995 6.552793 5.720061 33 H 5.519540 6.128515 6.022498 4.935729 3.927316 34 H 1.082042 2.111933 3.397449 3.859317 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478512 4.389706 4.380085 3.703757 2.710570 37 H 5.578360 6.372500 7.184006 7.592884 7.136251 38 H 7.267352 7.897171 8.411149 8.766353 8.440120 39 H 9.239967 9.677515 9.946952 10.301769 10.149783 40 H 8.149591 8.314554 7.949970 7.997651 8.087930 41 H 5.790941 6.124890 5.892797 5.867869 5.777467 42 H 4.306614 5.248781 5.273359 4.272656 2.967531 43 H 4.679047 5.877251 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093686 4.721363 3.029043 2.508473 1.400524 27 C 7.279205 5.973952 4.410345 3.779689 2.421918 28 C 7.450842 6.309428 5.209885 4.270528 2.794739 29 C 6.491327 5.521345 4.950600 3.765263 2.421938 30 C 5.131738 4.136487 3.768440 2.486132 1.399973 31 C 8.829003 7.727454 6.621140 5.705850 4.230074 32 H 6.300760 7.323045 9.049692 9.458547 10.885553 33 H 5.007841 6.460124 8.795760 8.607190 9.783357 34 H 2.958772 3.073041 4.309339 4.679946 6.007727 35 H 4.901597 5.297816 6.720991 6.270079 6.935931 36 H 1.085128 2.129154 4.479520 3.911475 4.949052 37 H 4.931959 3.482944 1.080086 2.211126 2.943512 38 H 6.288586 4.840797 2.737950 2.738088 2.162529 39 H 8.220296 6.865584 5.071765 4.653484 3.404588 40 H 6.952166 6.157067 5.889972 4.632744 3.404698 41 H 4.482495 3.743040 4.034694 2.678468 2.147337 42 H 2.758340 4.153778 6.486903 6.217212 7.368739 43 H 3.079320 4.114849 6.092309 6.150177 7.437975 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916818 13.233460 13.607452 12.724215 11.350967 33 H 11.054339 12.178784 12.173423 11.038269 9.790373 34 H 6.978912 8.239974 8.645002 7.892858 6.566322 35 H 8.115216 8.935470 8.728627 7.652173 6.682451 36 H 6.252253 7.321424 7.322261 6.251582 4.964189 37 H 2.923180 4.253365 5.283257 5.303836 4.304294 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610644 9.731572 9.776911 8.708630 7.441583 43 H 8.506158 9.732161 10.013811 9.130619 7.814634 31 32 33 34 35 31 C 0.000000 32 H 15.015956 0.000000 33 H 13.462107 4.166288 0.000000 34 H 10.032680 5.508582 6.080848 0.000000 35 H 9.833018 7.932002 7.018404 4.190829 0.000000 36 H 8.640080 6.871126 4.871156 3.968233 5.152901 37 H 6.623101 9.745347 9.773922 5.012572 7.523068 38 H 4.583196 11.782325 11.260494 6.919299 8.556515 39 H 2.675308 14.049694 13.151013 9.044149 9.888474 40 H 2.676166 13.188676 11.224740 8.475855 7.744529 41 H 4.596527 10.717836 8.918610 6.129898 5.928108 42 H 11.084899 5.195143 2.573225 4.783074 6.261051 43 H 11.377264 4.811195 3.529841 4.756751 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590259 2.280086 0.000000 39 H 8.311054 4.707116 2.454273 0.000000 40 H 6.582330 6.321502 4.956177 4.302434 0.000000 41 H 4.185604 4.775823 4.295743 4.955198 2.475997 42 H 2.492354 7.493159 8.823860 10.686770 8.987050 43 H 3.221969 6.970026 8.510270 10.583717 9.587221 41 42 43 41 H 0.000000 42 H 6.647822 0.000000 43 H 7.215451 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252931 0.0642912 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3140355376 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2799045758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000018 -0.000023 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1223 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1803. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2430 2005. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001691 -0.000000310 0.000000061 2 9 -0.000000116 -0.000002486 -0.000000201 3 9 -0.000001481 0.000001090 0.000000021 4 8 0.000001545 0.000000635 0.000000150 5 1 0.000001733 0.000000685 0.000000169 6 7 0.000000359 0.000001877 0.000000229 7 7 0.000001403 0.000001318 0.000000144 8 7 0.000000574 0.000001796 0.000000290 9 7 -0.000000098 0.000000005 -0.000000067 10 7 -0.000001710 -0.000001508 -0.000000203 11 6 0.000001159 0.000001466 0.000000149 12 6 -0.000000030 0.000002186 0.000000054 13 6 0.000000406 0.000001906 0.000000127 14 6 0.000000529 0.000000700 0.000000132 15 6 -0.000000203 0.000000389 -0.000000046 16 6 0.000000081 -0.000000900 -0.000000061 17 6 -0.000000545 -0.000001616 -0.000000097 18 6 -0.000001407 -0.000001459 -0.000000153 19 6 -0.000001669 -0.000000524 -0.000000148 20 6 -0.000001235 0.000000268 -0.000000144 21 6 0.000000201 0.000000639 0.000000052 22 6 0.000000418 0.000000109 0.000000063 23 6 0.000001472 -0.000000691 0.000000027 24 6 0.000000499 -0.000000444 0.000000018 25 6 0.000000031 -0.000000669 -0.000000051 26 6 0.000000548 -0.000001004 -0.000000029 27 6 0.000000130 -0.000001207 -0.000000057 28 6 -0.000000868 -0.000001151 -0.000000123 29 6 -0.000001440 -0.000000799 -0.000000190 30 6 -0.000000959 -0.000000564 -0.000000086 31 6 -0.000001394 -0.000001332 -0.000000220 32 1 0.000001710 0.000001123 0.000000198 33 1 -0.000000661 0.000002554 0.000000146 34 1 0.000000881 -0.000001099 -0.000000003 35 1 -0.000002027 -0.000001965 -0.000000314 36 1 -0.000000516 0.000001109 0.000000054 37 1 0.000001980 -0.000001088 0.000000080 38 1 0.000001394 -0.000001144 0.000000029 39 1 0.000000576 -0.000001497 -0.000000053 40 1 -0.000002231 -0.000000667 -0.000000205 41 1 -0.000001408 -0.000000310 -0.000000127 42 1 -0.000000289 0.000002212 0.000000143 43 1 0.000000968 0.000002368 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002554 RMS 0.000001006 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 0.000000044 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= 3.87D-11 DEPred=-2.26D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.62133495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78909 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R44 2.71239 -0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79410 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 0.00000 0.00000 -0.00000 -0.00000 1.87611 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11505 A25 2.11126 -0.00000 0.00000 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2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 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0.00001 -2.58404 D41 2.44632 -0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10411 -0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07995 0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 0.00001 0.00001 -2.88747 D48 0.27080 -0.00000 0.00000 0.00001 0.00001 0.27081 D49 -0.26608 0.00000 0.00000 0.00000 0.00000 -0.26607 D50 2.89220 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 0.00000 0.00000 0.00001 0.00001 2.29321 D52 -0.83171 0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04288 0.00000 0.00000 -0.00001 -0.00001 0.04287 D54 3.07869 0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52964 0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 0.00000 0.00000 -0.00001 -0.00001 0.50617 D57 1.20082 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04655 0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22920 0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56899 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00001 -0.00001 -2.47649 D71 -0.25570 -0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69895 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 0.00000 0.00000 0.00001 0.00001 2.78065 D74 -0.25188 -0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06328 0.00000 0.00000 0.00004 0.00004 -0.06324 D76 3.06191 0.00000 0.00000 0.00004 0.00004 3.06195 D77 1.27092 0.00000 0.00000 0.00004 0.00004 1.27096 D78 -1.88707 0.00000 0.00000 0.00004 0.00004 -1.88704 D79 -2.67957 0.00000 0.00000 0.00004 0.00004 -2.67953 D80 0.44562 0.00000 0.00000 0.00003 0.00003 0.44566 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95351 0.00000 0.00000 0.00004 0.00004 -2.95346 D86 0.18849 0.00000 0.00000 0.00004 0.00004 0.18853 D87 0.19842 0.00000 0.00000 0.00004 0.00004 0.19846 D88 -2.94277 0.00000 0.00000 0.00004 0.00004 -2.94273 D89 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12042 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.573400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708080 5.250751 7.303195 2 9 0 -1.091589 8.017474 3.885167 3 9 0 3.926331 9.708385 4.030397 4 8 0 3.114434 5.636641 4.849336 5 1 0 3.289055 5.419100 3.912005 6 7 0 5.231336 7.470078 0.931294 7 7 0 4.367657 6.040610 2.442232 8 7 0 4.965565 7.083319 3.066995 9 7 0 2.060511 7.508356 8.471415 10 7 0 -0.517405 9.401922 15.385901 11 6 0 4.551011 6.321889 1.164610 12 6 0 5.469482 7.922552 2.151286 13 6 0 4.957402 7.164360 4.517656 14 6 0 3.556733 6.923833 5.050516 15 6 0 2.444216 8.031715 4.946884 16 6 0 1.085424 7.559547 4.605731 17 6 0 0.142491 8.435607 4.209669 18 6 0 0.383077 9.855022 4.363919 19 6 0 1.672041 10.260685 4.334278 20 6 0 2.684684 9.396689 4.460471 21 6 0 3.107288 7.546330 6.302345 22 6 0 2.326253 6.878731 7.363697 23 6 0 1.051696 5.472455 8.871407 24 6 0 1.337734 6.723955 9.342313 25 6 0 0.940408 7.282703 10.649322 26 6 0 0.404782 6.470873 11.657045 27 6 0 0.025987 7.010877 12.875447 28 6 0 0.185238 8.382416 13.105114 29 6 0 0.725836 9.203154 12.109326 30 6 0 1.099034 8.652053 10.893542 31 6 0 -0.203328 8.946360 14.366530 32 1 0 4.181090 5.675176 0.382433 33 1 0 5.988368 8.832236 2.413363 34 1 0 0.853048 6.506333 4.692654 35 1 0 -0.451568 10.488777 4.658482 36 1 0 3.749329 8.320828 6.709086 37 1 0 0.490854 4.681446 9.347165 38 1 0 0.289864 5.404120 11.500350 39 1 0 -0.386484 6.375173 13.650483 40 1 0 0.849783 10.264931 12.289467 41 1 0 1.518137 9.281373 10.117720 42 1 0 5.348598 8.135708 4.806485 43 1 0 5.602516 6.381454 4.924268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213043 0.000000 3 F 5.958384 5.297149 0.000000 4 O 2.854499 4.928349 4.231895 0.000000 5 H 3.745397 5.093360 4.337984 0.977961 0.000000 6 N 7.611824 7.000314 4.039493 4.815996 4.106531 7 N 5.596980 5.982761 4.021145 2.743703 1.926107 8 N 5.649328 6.183135 2.983140 2.948949 2.508854 9 N 2.566267 5.588256 5.295663 4.211119 5.163578 10 N 9.354952 11.597985 12.197875 11.763791 12.728012 11 C 6.849220 6.489636 4.480102 4.013792 3.155271 12 C 6.915839 6.786973 3.016882 4.248660 3.757880 13 C 4.688200 6.141509 2.787937 2.416706 2.489202 14 C 3.360251 4.915383 2.988473 1.375850 1.905802 15 C 3.718583 3.691797 2.418230 2.488993 2.934363 16 C 3.604796 2.338439 3.608221 2.806028 3.149406 17 C 4.707896 1.342792 3.996191 4.132291 4.369072 18 C 5.620880 2.404251 3.561935 5.048829 5.322249 19 C 5.823677 3.587666 2.340769 4.871095 5.121914 20 C 5.120902 4.061213 1.350483 3.804452 4.060455 21 C 2.868652 4.867781 3.241459 2.399625 3.204977 22 C 1.742446 5.007849 4.655972 2.913079 3.869327 23 C 1.714434 5.994446 7.045708 4.523152 5.440984 24 C 2.542733 6.111894 6.619977 4.952349 5.915957 25 C 3.989325 7.100894 7.655706 6.409037 7.374321 26 C 4.705666 8.064316 9.002696 7.374487 8.331321 27 C 6.080911 9.115226 10.036142 8.708932 9.670816 28 C 6.766730 9.315089 9.904769 9.180269 10.145353 29 C 6.299618 8.505625 8.704454 8.434031 9.385374 30 C 4.983010 7.370132 7.497480 7.048899 7.999378 31 C 8.197665 10.559868 11.156631 10.608429 11.573047 32 H 7.361580 6.749567 5.444200 4.592653 3.649545 33 H 7.420131 7.277076 2.763048 4.940170 4.602359 34 H 3.020346 2.591756 4.487403 2.427917 2.779500 35 H 6.252640 2.667392 4.491046 6.024618 6.344377 36 H 3.734305 5.612578 3.021923 3.326653 4.056543 37 H 2.446132 6.592923 8.083356 5.293962 6.157519 38 H 4.432941 8.168784 9.356857 7.229678 8.159556 39 H 6.777875 9.927523 11.056976 9.500634 10.452829 40 H 7.123313 8.913598 8.831032 9.050152 9.980681 41 H 4.919710 6.874069 6.560277 6.602129 7.520918 42 H 5.273510 6.506828 2.257979 3.352411 3.524453 43 H 4.701533 6.969027 3.831067 2.598252 2.702388 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179794 6.620290 6.150427 0.000000 10 N 15.675321 14.237303 13.681897 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408457 12 C 1.322811 2.200085 1.340435 7.192821 14.600903 13 C 3.609778 2.432694 1.452947 4.913503 12.373315 14 C 4.480030 2.870683 2.438155 3.779272 11.382430 15 C 4.920207 3.733283 3.284910 3.583776 10.937172 16 C 5.540584 4.214374 4.201189 3.987095 11.053301 17 C 6.129954 5.168353 5.137746 4.764564 11.237321 18 C 6.401287 5.841189 5.510312 5.019178 11.067983 19 C 5.660068 5.353057 4.748575 4.984188 11.299093 20 C 4.759449 4.262505 3.534950 4.476947 11.385008 21 C 5.776295 4.330842 3.759663 2.408744 9.954526 22 C 7.082726 5.393570 5.046729 1.301571 8.877423 23 C 9.192676 7.256218 7.183624 2.307075 7.767973 24 C 9.298499 7.566935 7.257404 1.377009 6.865712 25 C 10.624841 8.980265 8.586811 2.459437 5.389943 26 C 11.804058 10.040034 9.744988 3.737118 4.831753 27 C 13.037229 11.342111 10.982277 4.876707 3.509237 28 C 13.209745 11.690754 11.193883 5.074623 2.595205 29 C 12.175857 10.803576 10.209445 4.229432 3.510142 30 C 10.849856 9.430174 8.869376 2.845906 4.832852 31 C 14.567792 13.096800 12.564548 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560901 16.157615 33 H 2.150605 3.228113 2.128866 7.340348 14.523648 34 H 5.852012 4.199259 4.459649 4.091583 11.162800 35 H 7.436388 6.922635 6.593580 5.452697 10.782537 36 H 6.025198 4.877271 4.034289 2.572551 9.729383 37 H 10.053633 8.034614 8.076668 3.349953 7.730835 38 H 11.848682 9.954045 9.787919 4.091143 5.633081 39 H 13.947634 12.179437 11.880914 5.839062 3.491421 40 H 12.490689 11.277781 10.588499 4.862313 3.493120 41 H 10.072689 8.805420 8.150395 2.479532 5.649043 42 H 3.933691 3.307774 2.068832 4.963546 12.162948 43 H 4.155325 2.793126 2.085135 5.137894 12.490893 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056006 3.614081 1.517783 0.000000 15 C 4.654856 4.120621 2.693073 1.573479 0.000000 16 C 5.038194 5.037463 3.893089 2.590238 1.478392 17 C 5.759795 5.733847 4.989418 3.827471 2.450419 18 C 6.331688 5.873814 5.309213 4.374400 2.812933 19 C 5.818022 4.965167 4.518236 3.898672 2.437181 20 C 4.878552 3.906471 3.186190 2.687682 1.468869 21 C 5.475392 4.790908 2.598834 1.468530 1.585098 22 C 6.609713 6.175652 3.886448 2.620481 2.680349 23 C 8.506555 8.407130 6.088697 4.793842 4.887822 24 C 8.795546 8.379668 6.047583 4.835642 4.717450 25 C 10.194086 9.650831 7.331273 6.190362 5.944767 26 C 11.282934 10.868211 8.495772 7.333907 7.184830 27 C 12.573554 12.061112 9.705415 8.585063 8.351769 28 C 12.879494 12.170499 9.899577 8.852739 8.472466 29 C 11.946567 11.104264 8.927277 7.939527 7.458262 30 C 10.582908 9.801022 7.599484 6.570235 6.128383 31 C 14.275233 13.507078 11.260949 10.247771 9.827299 32 H 1.080222 3.136797 4.463228 4.872367 5.422566 33 H 3.150749 1.079561 2.876239 4.063179 4.429512 34 H 5.114298 5.456711 4.160450 2.759037 2.218837 35 H 7.388903 6.923176 6.350475 5.378568 3.808661 36 H 5.948081 4.887852 2.756669 2.177050 2.211846 37 H 9.280632 9.331248 7.031292 5.734903 5.865356 38 H 11.217272 10.980707 8.581513 7.387985 7.381964 39 H 13.426791 12.996856 10.610771 9.476784 9.301055 40 H 12.369685 11.384686 9.321325 8.419794 7.838558 41 H 9.905304 8.995754 6.904419 5.948986 5.399705 42 H 4.146003 2.666483 1.086265 2.176918 2.909632 43 H 3.904387 3.175234 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639433 3.736326 4.063112 3.647046 2.644791 22 C 3.099927 4.140118 4.651119 4.587264 3.859703 23 C 4.749009 5.598100 6.322293 6.625520 6.125571 24 C 4.816335 5.540974 5.958134 6.140084 5.726269 25 C 6.051667 6.590523 6.814231 7.020217 6.768553 26 C 7.167253 7.706645 8.040064 8.342154 8.096235 27 C 8.355337 8.782889 8.981247 9.285597 9.141804 28 C 8.586440 8.895706 8.866578 9.092087 9.055707 29 C 7.689908 7.958266 7.780344 7.903484 7.898071 30 C 6.382032 6.755441 6.678002 6.777904 6.667321 31 C 9.942703 10.175573 10.060903 10.290313 10.328282 32 H 5.565091 6.211119 6.910010 6.552808 5.720077 33 H 5.519517 6.128483 6.022461 4.935692 3.927287 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389709 4.380092 3.703766 2.710574 37 H 5.578367 6.372515 7.184028 7.592902 7.136258 38 H 7.267362 7.897193 8.411175 8.766369 8.440122 39 H 9.239957 9.677508 9.946952 10.301767 10.149776 40 H 8.149505 8.314434 7.949852 7.997572 8.087884 41 H 5.790851 6.124769 5.892679 5.867789 5.777421 42 H 4.306612 5.248779 5.273357 4.272655 2.967530 43 H 4.679048 5.877251 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423901 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721360 3.029045 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209884 4.270528 2.794738 29 C 6.491333 5.521347 4.950597 3.765263 2.421938 30 C 5.131744 4.136490 3.768436 2.486132 1.399973 31 C 8.829006 7.727454 6.621138 5.705849 4.230074 32 H 6.300764 7.323047 9.049690 9.458544 10.885549 33 H 5.007829 6.460114 8.795748 8.607182 9.783351 34 H 2.958766 3.073025 4.309332 4.679915 6.007685 35 H 4.901606 5.297822 6.721014 6.270069 6.935898 36 H 1.085128 2.129156 4.479519 3.911480 4.949060 37 H 4.931959 3.482944 1.080086 2.211125 2.943510 38 H 6.288576 4.840791 2.737955 2.738087 2.162528 39 H 8.220291 6.865580 5.071768 4.653484 3.404588 40 H 6.952175 6.157071 5.889968 4.632744 3.404698 41 H 4.482506 3.743045 4.034689 2.678467 2.147336 42 H 2.758339 4.153780 6.486900 6.217218 7.368751 43 H 3.079318 4.114851 6.092303 6.150186 7.437993 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916816 13.233457 13.607446 12.724206 11.350960 33 H 11.054326 12.178774 12.173421 11.038275 9.790377 34 H 6.978892 8.239945 8.644948 7.892785 6.566250 35 H 8.115219 8.935456 8.728566 7.652071 6.682358 36 H 6.252249 7.321424 7.322275 6.251608 4.964216 37 H 2.923184 4.253366 5.283253 5.303828 4.304287 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610642 9.731576 9.776931 8.708665 7.441617 43 H 8.506158 9.732168 10.013840 9.130666 7.814679 31 32 33 34 35 31 C 0.000000 32 H 15.015949 0.000000 33 H 13.462107 4.166288 0.000000 34 H 10.032624 5.508602 6.080830 0.000000 35 H 9.832949 7.932015 7.018366 4.190830 0.000000 36 H 8.640095 6.871130 4.871147 3.968228 5.152913 37 H 6.623097 9.745346 9.773910 5.012571 7.523099 38 H 4.583196 11.782325 11.260473 6.919304 8.556554 39 H 2.675308 14.049693 13.150998 9.044133 9.888481 40 H 2.676166 13.188666 11.224753 8.475767 7.744389 41 H 4.596527 10.717826 8.918621 6.129807 5.927972 42 H 11.084922 5.195145 2.573226 4.783073 6.261051 43 H 11.377297 4.811190 3.529852 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590242 2.280101 0.000000 39 H 8.311048 4.707120 2.454275 0.000000 40 H 6.582366 6.321493 4.956177 4.302434 0.000000 41 H 4.185648 4.775814 4.295743 4.955199 2.475998 42 H 2.492353 7.493155 8.823842 10.686765 8.987098 43 H 3.221964 6.970017 8.510247 10.583714 9.587284 41 42 43 41 H 0.000000 42 H 6.647872 0.000000 43 H 7.215513 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252942 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3147949313 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2806639503 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000018 0.000024 -0.000015 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1872 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3234 3108. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001649 -0.000000281 0.000000130 2 9 -0.000000199 -0.000002506 -0.000000167 3 9 -0.000001317 0.000001146 -0.000000034 4 8 0.000001448 0.000000437 0.000000160 5 1 0.000001670 0.000000660 0.000000157 6 7 0.000000396 0.000001934 0.000000100 7 7 0.000001251 0.000001420 0.000000250 8 7 0.000000565 0.000001809 0.000000020 9 7 0.000000075 0.000000011 0.000000098 10 7 -0.000001761 -0.000001502 -0.000000246 11 6 0.000001275 0.000001419 0.000000190 12 6 0.000000006 0.000002130 0.000000243 13 6 0.000000449 0.000001843 0.000000198 14 6 0.000000768 0.000001338 0.000000084 15 6 -0.000000318 -0.000000322 0.000000014 16 6 0.000000213 -0.000000889 -0.000000057 17 6 -0.000000406 -0.000001537 -0.000000188 18 6 -0.000001623 -0.000001383 -0.000000255 19 6 -0.000001907 -0.000000442 -0.000000158 20 6 -0.000001069 0.000000266 -0.000000002 21 6 -0.000000172 0.000000658 0.000000057 22 6 0.000000598 0.000000144 -0.000000004 23 6 0.000001338 -0.000000728 0.000000094 24 6 0.000000525 -0.000000502 -0.000000027 25 6 0.000000033 -0.000000733 -0.000000042 26 6 0.000000582 -0.000001068 -0.000000010 27 6 0.000000106 -0.000001313 -0.000000112 28 6 -0.000000901 -0.000001064 -0.000000144 29 6 -0.000001404 -0.000000746 -0.000000139 30 6 -0.000000973 -0.000000531 -0.000000122 31 6 -0.000001296 -0.000001338 -0.000000164 32 1 0.000001698 0.000001132 0.000000204 33 1 -0.000000669 0.000002494 0.000000104 34 1 0.000000902 -0.000001004 -0.000000018 35 1 -0.000001927 -0.000002029 -0.000000237 36 1 -0.000000533 0.000001167 0.000000011 37 1 0.000001973 -0.000001075 0.000000042 38 1 0.000001303 -0.000001089 0.000000005 39 1 0.000000502 -0.000001502 -0.000000082 40 1 -0.000002169 -0.000000684 -0.000000198 41 1 -0.000001357 -0.000000301 -0.000000099 42 1 -0.000000279 0.000002161 0.000000121 43 1 0.000000954 0.000002401 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002506 RMS 0.000001004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000045 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= -2.36D-11 DEPred=-2.57D-11 R= 9.19D-01 Trust test= 9.19D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-4.47827592D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685446D-03 Quartic linear search produced a step of -0.24182. Iteration 1 RMS(Cart)= 0.00000999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 -0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 -0.00000 0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 -0.00000 0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 -0.00000 0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 -0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 -0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 -0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 -0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 -0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 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-0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.845666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708073 5.250754 7.303193 2 9 0 -1.091589 8.017460 3.885158 3 9 0 3.926325 9.708387 4.030401 4 8 0 3.114438 5.636641 4.849338 5 1 0 3.289059 5.419100 3.912006 6 7 0 5.231339 7.470082 0.931295 7 7 0 4.367659 6.040614 2.442233 8 7 0 4.965566 7.083323 3.066996 9 7 0 2.060514 7.508355 8.471417 10 7 0 -0.517399 9.401923 15.385903 11 6 0 4.551014 6.321893 1.164611 12 6 0 5.469484 7.922556 2.151288 13 6 0 4.957402 7.164364 4.517657 14 6 0 3.556734 6.923835 5.050516 15 6 0 2.444213 8.031712 4.946883 16 6 0 1.085424 7.559540 4.605727 17 6 0 0.142488 8.435597 4.209662 18 6 0 0.383070 9.855012 4.363911 19 6 0 1.672032 10.260680 4.334273 20 6 0 2.684679 9.396687 4.460470 21 6 0 3.107286 7.546331 6.302345 22 6 0 2.326253 6.878731 7.363698 23 6 0 1.051690 5.472458 8.871406 24 6 0 1.337734 6.723956 9.342314 25 6 0 0.940410 7.282703 10.649324 26 6 0 0.404770 6.470876 11.657042 27 6 0 0.025976 7.010880 12.875444 28 6 0 0.185243 8.382416 13.105116 29 6 0 0.725855 9.203151 12.109334 30 6 0 1.099051 8.652051 10.893550 31 6 0 -0.203322 8.946361 14.366533 32 1 0 4.181094 5.675180 0.382433 33 1 0 5.988369 8.832240 2.413365 34 1 0 0.853051 6.506326 4.692651 35 1 0 -0.451578 10.488765 4.658472 36 1 0 3.749324 8.320832 6.709086 37 1 0 0.490845 4.681450 9.347162 38 1 0 0.289838 5.404126 11.500342 39 1 0 -0.386507 6.375179 13.650476 40 1 0 0.849814 10.264926 12.289479 41 1 0 1.518165 9.281369 10.117732 42 1 0 5.348596 8.135712 4.806486 43 1 0 5.602517 6.381459 4.924269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213035 0.000000 3 F 5.958382 5.297150 0.000000 4 O 2.854501 4.928347 4.231895 0.000000 5 H 3.745398 5.093355 4.337985 0.977960 0.000000 6 N 7.611827 7.000311 4.039496 4.815998 4.106534 7 N 5.596982 5.982754 4.021146 2.743704 1.926108 8 N 5.649331 6.183132 2.983141 2.948950 2.508856 9 N 2.566267 5.588266 5.295661 4.211120 5.163578 10 N 9.354952 11.597999 12.197870 11.763792 12.728013 11 C 6.849222 6.489630 4.480104 4.013793 3.155273 12 C 6.915842 6.786972 3.016885 4.248661 3.757882 13 C 4.688204 6.141508 2.787937 2.416706 2.489203 14 C 3.360253 4.915382 2.988473 1.375851 1.905802 15 C 3.718579 3.691797 2.418230 2.488992 2.934361 16 C 3.604790 2.338439 3.608222 2.806026 3.149403 17 C 4.707889 1.342792 3.996192 4.132290 4.369068 18 C 5.620873 2.404251 3.561935 5.048828 5.322246 19 C 5.823671 3.587666 2.340769 4.871095 5.121912 20 C 5.120898 4.061213 1.350483 3.804452 4.060454 21 C 2.868653 4.867783 3.241457 2.399625 3.204976 22 C 1.742446 5.007853 4.655970 2.913079 3.869327 23 C 1.714434 5.994443 7.045705 4.523154 5.440985 24 C 2.542733 6.111899 6.619974 4.952349 5.915958 25 C 3.989325 7.100903 7.655703 6.409037 7.374321 26 C 4.705666 8.064315 9.002693 7.374489 8.331322 27 C 6.080911 9.115229 10.036138 8.708933 9.670816 28 C 6.766730 9.315102 9.904765 9.180269 10.145353 29 C 6.299618 8.505648 8.704450 8.434031 9.385374 30 C 4.983010 7.370154 7.497476 7.048899 7.999378 31 C 8.197665 10.559881 11.156626 10.608430 11.573047 32 H 7.361582 6.749559 5.444202 4.592654 3.649546 33 H 7.420134 7.277077 2.763053 4.940172 4.602361 34 H 3.020340 2.591755 4.487404 2.427915 2.779496 35 H 6.252632 2.667392 4.491046 6.024616 6.344373 36 H 3.734307 5.612579 3.021919 3.326653 4.056543 37 H 2.446132 6.592916 8.083352 5.293964 6.157520 38 H 4.432942 8.168775 9.356855 7.229681 8.159558 39 H 6.777875 9.927520 11.056973 9.500636 10.452830 40 H 7.123313 8.913628 8.831027 9.050152 9.980681 41 H 4.919710 6.874100 6.560273 6.602128 7.520918 42 H 5.273513 6.506829 2.257980 3.352411 3.524454 43 H 4.701539 6.969025 3.831067 2.598251 2.702388 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179795 6.620290 6.150427 0.000000 10 N 15.675321 14.237303 13.681896 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810231 15.408457 12 C 1.322811 2.200085 1.340435 7.192821 14.600902 13 C 3.609779 2.432694 1.452947 4.913502 12.373313 14 C 4.480031 2.870683 2.438155 3.779272 11.382429 15 C 4.920208 3.733281 3.284910 3.583779 10.937173 16 C 5.540584 4.214369 4.201187 3.987102 11.053308 17 C 6.129952 5.168347 5.137743 4.764573 11.237331 18 C 6.401286 5.841184 5.510310 5.019186 11.067992 19 C 5.660068 5.353053 4.748574 4.984192 11.299097 20 C 4.759450 4.262503 3.534950 4.476949 11.385008 21 C 5.776296 4.330842 3.759663 2.408744 9.954526 22 C 7.082727 5.393570 5.046730 1.301571 8.877423 23 C 9.192678 7.256219 7.183627 2.307075 7.767973 24 C 9.298500 7.566936 7.257405 1.377009 6.865712 25 C 10.624842 8.980265 8.586812 2.459437 5.389943 26 C 11.804060 10.040036 9.744990 3.737119 4.831753 27 C 13.037230 11.342113 10.982279 4.876708 3.509237 28 C 13.209745 11.690754 11.193882 5.074622 2.595205 29 C 12.175856 10.803575 10.209442 4.229431 3.510142 30 C 10.849856 9.430172 8.869374 2.845905 4.832852 31 C 14.567792 13.096800 12.564548 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560902 16.157616 33 H 2.150605 3.228113 2.128866 7.340348 14.523646 34 H 5.852011 4.199255 4.459648 4.091590 11.162807 35 H 7.436387 6.922630 6.593578 5.452706 10.782547 36 H 6.025198 4.877270 4.034289 2.572549 9.729381 37 H 10.053635 8.034617 8.076671 3.349953 7.730836 38 H 11.848686 9.954048 9.787924 4.091144 5.633081 39 H 13.947637 12.179439 11.880917 5.839062 3.491421 40 H 12.490687 11.277779 10.588494 4.862312 3.493120 41 H 10.072688 8.805418 8.150390 2.479530 5.649043 42 H 3.933691 3.307774 2.068832 4.963545 12.162946 43 H 4.155324 2.793127 2.085135 5.137892 12.490891 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056006 3.614081 1.517783 0.000000 15 C 4.654855 4.120622 2.693073 1.573478 0.000000 16 C 5.038191 5.037463 3.893088 2.590237 1.478392 17 C 5.759790 5.733846 4.989417 3.827470 2.450419 18 C 6.331683 5.873814 5.309212 4.374399 2.812933 19 C 5.818019 4.965167 4.518236 3.898672 2.437181 20 C 4.878551 3.906472 3.186190 2.687682 1.468869 21 C 5.475392 4.790908 2.598834 1.468530 1.585098 22 C 6.609713 6.175653 3.886448 2.620482 2.680350 23 C 8.506557 8.407133 6.088700 4.793844 4.887820 24 C 8.795547 8.379669 6.047583 4.835642 4.717450 25 C 10.194087 9.650831 7.331273 6.190362 5.944768 26 C 11.282936 10.868213 8.495775 7.333909 7.184829 27 C 12.573555 12.061114 9.705417 8.585064 8.351769 28 C 12.879495 12.170499 9.899576 8.852739 8.472468 29 C 11.946567 11.104262 8.927273 7.939526 7.458266 30 C 10.582908 9.801020 7.599479 6.570234 6.128387 31 C 14.275234 13.507077 11.260947 10.247770 9.827300 32 H 1.080222 3.136797 4.463228 4.872367 5.422564 33 H 3.150749 1.079561 2.876238 4.063180 4.429514 34 H 5.114295 5.456711 4.160449 2.759036 2.218837 35 H 7.388898 6.923176 6.350475 5.378567 3.808661 36 H 5.948081 4.887852 2.756669 2.177049 2.211846 37 H 9.280634 9.331250 7.031295 5.734905 5.865353 38 H 11.217275 10.980712 8.581519 7.387988 7.381962 39 H 13.426793 12.996858 10.610775 9.476786 9.301054 40 H 12.369684 11.384681 9.321318 8.419791 7.838563 41 H 9.905304 8.995750 6.904411 5.948983 5.399711 42 H 4.146002 2.666483 1.086265 2.176918 2.909634 43 H 3.904387 3.175233 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777400 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639434 3.736327 4.063113 3.647047 2.644790 22 C 3.099929 4.140121 4.651122 4.587265 3.859702 23 C 4.749007 5.598098 6.322290 6.625517 6.125568 24 C 4.816339 5.540979 5.958137 6.140085 5.726268 25 C 6.051672 6.590530 6.814237 7.020220 6.768553 26 C 7.167253 7.706645 8.040062 8.342152 8.096233 27 C 8.355338 8.782891 8.981247 9.285596 9.141803 28 C 8.586447 8.895716 8.866586 9.092090 9.055707 29 C 7.689920 7.958284 7.780360 7.903492 7.898073 30 C 6.382043 6.755459 6.678018 6.777913 6.667324 31 C 9.942709 10.175583 10.060912 10.290317 10.328282 32 H 5.565087 6.211112 6.910003 6.552804 5.720075 33 H 5.519519 6.128485 6.022464 4.935696 3.927291 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389710 4.380094 3.703766 2.710573 37 H 5.578363 6.372510 7.184021 7.592896 7.136254 38 H 7.267357 7.897186 8.411167 8.766363 8.440118 39 H 9.239955 9.677506 9.946948 10.301763 10.149773 40 H 8.149520 8.314457 7.949875 7.997585 8.087889 41 H 5.790868 6.124794 5.892704 5.867803 5.777427 42 H 4.306613 5.248780 5.273359 4.272657 2.967531 43 H 4.679046 5.877249 6.294617 5.553842 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093683 4.721360 3.029044 2.508473 1.400524 27 C 7.279204 5.973950 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794738 29 C 6.491332 5.521347 4.950598 3.765263 2.421938 30 C 5.131742 4.136489 3.768437 2.486132 1.399973 31 C 8.829005 7.727454 6.621139 5.705849 4.230074 32 H 6.300764 7.323047 9.049692 9.458546 10.885550 33 H 5.007831 6.460115 8.795751 8.607183 9.783352 34 H 2.958767 3.073028 4.309331 4.679919 6.007691 35 H 4.901606 5.297824 6.721009 6.270072 6.935904 36 H 1.085128 2.129156 4.479520 3.911479 4.949059 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288579 4.840792 2.737954 2.738087 2.162528 39 H 8.220292 6.865581 5.071767 4.653484 3.404588 40 H 6.952173 6.157070 5.889968 4.632744 3.404698 41 H 4.482503 3.743044 4.034690 2.678467 2.147337 42 H 2.758340 4.153780 6.486902 6.217218 7.368750 43 H 3.079318 4.114851 6.092307 6.150187 7.437993 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916818 13.233458 13.607447 12.724208 11.350961 33 H 11.054328 12.178776 12.173420 11.038272 9.790374 34 H 6.978893 8.239947 8.644955 7.892796 6.566262 35 H 8.115216 8.935455 8.728576 7.652091 6.682377 36 H 6.252251 7.321426 7.322273 6.251603 4.964211 37 H 2.923183 4.253366 5.283253 5.303830 4.304289 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610645 9.731578 9.776929 8.708659 7.441611 43 H 8.506162 9.732172 10.013838 9.130659 7.814672 31 32 33 34 35 31 C 0.000000 32 H 15.015950 0.000000 33 H 13.462106 4.166288 0.000000 34 H 10.032631 5.508598 6.080832 0.000000 35 H 9.832959 7.932008 7.018369 4.190829 0.000000 36 H 8.640093 6.871130 4.871147 3.968229 5.152914 37 H 6.623097 9.745348 9.773913 5.012568 7.523090 38 H 4.583196 11.782327 11.260478 6.919300 8.556543 39 H 2.675308 14.049695 13.151002 9.044132 9.888475 40 H 2.676166 13.188667 11.224748 8.475782 7.744417 41 H 4.596527 10.717827 8.918616 6.129824 5.928002 42 H 11.084920 5.195144 2.573225 4.783073 6.261053 43 H 11.377295 4.811190 3.529851 4.756750 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590247 2.280098 0.000000 39 H 8.311051 4.707119 2.454274 0.000000 40 H 6.582359 6.321495 4.956177 4.302434 0.000000 41 H 4.185639 4.775816 4.295743 4.955199 2.475998 42 H 2.492353 7.493158 8.823848 10.686769 8.987089 43 H 3.221965 6.970022 8.510257 10.583720 9.587274 41 42 43 41 H 0.000000 42 H 6.647861 0.000000 43 H 7.215501 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252941 0.0642914 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3146936475 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2805626700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 820. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2460 1722. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 820. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1915 70. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001697 -0.000000287 0.000000082 2 9 -0.000000146 -0.000002483 -0.000000183 3 9 -0.000001446 0.000001096 -0.000000029 4 8 0.000001530 0.000000483 0.000000146 5 1 0.000001676 0.000000692 0.000000185 6 7 0.000000338 0.000001917 0.000000164 7 7 0.000001344 0.000001368 0.000000204 8 7 0.000000491 0.000001816 0.000000186 9 7 -0.000000065 0.000000055 -0.000000017 10 7 -0.000001762 -0.000001472 -0.000000139 11 6 0.000001224 0.000001455 0.000000157 12 6 0.000000054 0.000002125 0.000000130 13 6 0.000000467 0.000001857 0.000000171 14 6 0.000000660 0.000001017 0.000000138 15 6 -0.000000227 0.000000036 -0.000000073 16 6 0.000000131 -0.000000890 -0.000000069 17 6 -0.000000496 -0.000001604 -0.000000107 18 6 -0.000001499 -0.000001409 -0.000000198 19 6 -0.000001743 -0.000000459 -0.000000132 20 6 -0.000001148 0.000000261 -0.000000082 21 6 -0.000000001 0.000000663 0.000000062 22 6 0.000000490 0.000000086 0.000000021 23 6 0.000001441 -0.000000732 0.000000066 24 6 0.000000521 -0.000000483 -0.000000016 25 6 0.000000046 -0.000000698 -0.000000046 26 6 0.000000535 -0.000001046 0.000000011 27 6 0.000000181 -0.000001138 -0.000000019 28 6 -0.000000923 -0.000001069 -0.000000025 29 6 -0.000001536 -0.000000830 -0.000000094 30 6 -0.000000947 -0.000000510 -0.000000072 31 6 -0.000001256 -0.000001465 -0.000000494 32 1 0.000001700 0.000001128 0.000000206 33 1 -0.000000670 0.000002529 0.000000131 34 1 0.000000892 -0.000001053 -0.000000020 35 1 -0.000001989 -0.000001992 -0.000000276 36 1 -0.000000557 0.000001170 0.000000026 37 1 0.000001999 -0.000001090 0.000000069 38 1 0.000001399 -0.000001133 0.000000030 39 1 0.000000600 -0.000001507 -0.000000074 40 1 -0.000002247 -0.000000685 -0.000000241 41 1 -0.000001430 -0.000000298 -0.000000143 42 1 -0.000000297 0.000002186 0.000000137 43 1 0.000000970 0.000002394 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002529 RMS 0.000001008 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 0.000000071 Search for a local minimum. Step number 206 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -1.27D-11 DEPred=-9.85D-12 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.20744737D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43080 0.56920 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 -0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 -0.00000 0.00000 -0.00000 2.45961 R14 2.60217 0.00000 -0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 -0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 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 0.000010 0.000004 NO Predicted change in Energy=-1.526726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708081 5.250751 7.303195 2 9 0 -1.091593 8.017473 3.885175 3 9 0 3.926325 9.708384 4.030386 4 8 0 3.114435 5.636641 4.849336 5 1 0 3.289053 5.419101 3.912004 6 7 0 5.231346 7.470075 0.931293 7 7 0 4.367653 6.040614 2.442230 8 7 0 4.965565 7.083320 3.066994 9 7 0 2.060513 7.508357 8.471415 10 7 0 -0.517408 9.401923 15.385899 11 6 0 4.551013 6.321891 1.164609 12 6 0 5.469492 7.922548 2.151286 13 6 0 4.957401 7.164362 4.517655 14 6 0 3.556733 6.923834 5.050514 15 6 0 2.444215 8.031713 4.946882 16 6 0 1.085423 7.559545 4.605731 17 6 0 0.142487 8.435606 4.209674 18 6 0 0.383074 9.855020 4.363927 19 6 0 1.672037 10.260683 4.334281 20 6 0 2.684682 9.396688 4.460469 21 6 0 3.107287 7.546331 6.302344 22 6 0 2.326254 6.878731 7.363697 23 6 0 1.051696 5.472456 8.871407 24 6 0 1.337736 6.723955 9.342313 25 6 0 0.940410 7.282703 10.649322 26 6 0 0.404781 6.470874 11.657044 27 6 0 0.025985 7.010878 12.875446 28 6 0 0.185238 8.382416 13.105113 29 6 0 0.725838 9.203154 12.109326 30 6 0 1.099037 8.652053 10.893543 31 6 0 -0.203329 8.946361 14.366529 32 1 0 4.181089 5.675180 0.382431 33 1 0 5.988384 8.832228 2.413364 34 1 0 0.853048 6.506331 4.692652 35 1 0 -0.451570 10.488774 4.658497 36 1 0 3.749327 8.320831 6.709084 37 1 0 0.490855 4.681446 9.347165 38 1 0 0.289861 5.404121 11.500348 39 1 0 -0.386488 6.375175 13.650481 40 1 0 0.849786 10.264931 12.289467 41 1 0 1.518141 9.281373 10.117721 42 1 0 5.348597 8.135710 4.806484 43 1 0 5.602516 6.381456 4.924268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213039 0.000000 3 F 5.958386 5.297147 0.000000 4 O 2.854499 4.928351 4.231895 0.000000 5 H 3.745396 5.093360 4.337981 0.977960 0.000000 6 N 7.611828 7.000331 4.039490 4.816000 4.106536 7 N 5.596979 5.982761 4.021136 2.743703 1.926108 8 N 5.649328 6.183141 2.983137 2.948950 2.508857 9 N 2.566267 5.588252 5.295669 4.211119 5.163577 10 N 9.354952 11.597975 12.197883 11.763791 12.728011 11 C 6.849222 6.489644 4.480094 4.013794 3.155274 12 C 6.915842 6.786989 3.016884 4.248663 3.757884 13 C 4.688200 6.141512 2.787938 2.416706 2.489204 14 C 3.360251 4.915384 2.988474 1.375851 1.905802 15 C 3.718582 3.691797 2.418230 2.488992 2.934360 16 C 3.604795 2.338439 3.608220 2.806028 3.149404 17 C 4.707892 1.342792 3.996190 4.132293 4.369071 18 C 5.620875 2.404252 3.561935 5.048830 5.322249 19 C 5.823673 3.587665 2.340770 4.871094 5.121912 20 C 5.120901 4.061213 1.350483 3.804452 4.060453 21 C 2.868653 4.867780 3.241464 2.399625 3.204976 22 C 1.742446 5.007846 4.655977 2.913079 3.869326 23 C 1.714434 5.994440 7.045712 4.523152 5.440983 24 C 2.542733 6.111888 6.619983 4.952348 5.915956 25 C 3.989325 7.100888 7.655712 6.409036 7.374320 26 C 4.705666 8.064307 9.002703 7.374487 8.331320 27 C 6.080911 9.115217 10.036148 8.708931 9.670815 28 C 6.766730 9.315081 9.904776 9.180268 10.145352 29 C 6.299618 8.505619 8.704462 8.434030 9.385373 30 C 4.983010 7.370127 7.497487 7.048899 7.999377 31 C 8.197665 10.559859 11.156638 10.608429 11.573046 32 H 7.361581 6.749573 5.444190 4.592655 3.649547 33 H 7.420135 7.277096 2.763059 4.940174 4.602363 34 H 3.020347 2.591756 4.487401 2.427917 2.779497 35 H 6.252631 2.667393 4.491046 6.024617 6.344376 36 H 3.734306 5.612575 3.021929 3.326654 4.056544 37 H 2.446132 6.592917 8.083359 5.293962 6.157517 38 H 4.432941 8.168775 9.356863 7.229678 8.159555 39 H 6.777875 9.927513 11.056983 9.500634 10.452828 40 H 7.123312 8.913593 8.831039 9.050152 9.980680 41 H 4.919710 6.874066 6.560285 6.602129 7.520918 42 H 5.273510 6.506830 2.257983 3.352411 3.524454 43 H 4.701533 6.969029 3.831069 2.598251 2.702391 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179797 6.620289 6.150427 0.000000 10 N 15.675325 14.237301 13.681898 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810231 15.408458 12 C 1.322811 2.200085 1.340435 7.192824 14.600907 13 C 3.609778 2.432694 1.452947 4.913503 12.373315 14 C 4.480033 2.870681 2.438155 3.779273 11.382430 15 C 4.920213 3.733278 3.284911 3.583777 10.937173 16 C 5.540593 4.214370 4.201191 3.987096 11.053300 17 C 6.129969 5.168352 5.137750 4.764561 11.237314 18 C 6.401303 5.841188 5.510317 5.019172 11.067973 19 C 5.660080 5.353053 4.748577 4.984184 11.299088 20 C 4.759455 4.262500 3.534950 4.476949 11.385009 21 C 5.776299 4.330841 3.759663 2.408744 9.954526 22 C 7.082730 5.393568 5.046729 1.301571 8.877423 23 C 9.192680 7.256217 7.183625 2.307075 7.767973 24 C 9.298502 7.566934 7.257405 1.377009 6.865711 25 C 10.624845 8.980263 8.586812 2.459437 5.389942 26 C 11.804061 10.040033 9.744989 3.737118 4.831753 27 C 13.037232 11.342110 10.982278 4.876708 3.509237 28 C 13.209749 11.690752 11.193883 5.074623 2.595205 29 C 12.175861 10.803574 10.209445 4.229432 3.510142 30 C 10.849860 9.430172 8.869376 2.845906 4.832852 31 C 14.567796 13.096798 12.564549 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560902 16.157615 33 H 2.150605 3.228113 2.128866 7.340353 14.523654 34 H 5.852018 4.199254 4.459651 4.091586 11.162801 35 H 7.436406 6.922635 6.593585 5.452686 10.782519 36 H 6.025200 4.877269 4.034290 2.572551 9.729383 37 H 10.053636 8.034614 8.076669 3.349953 7.730834 38 H 11.848686 9.954045 9.787921 4.091143 5.633081 39 H 13.947638 12.179436 11.880915 5.839062 3.491421 40 H 12.490693 11.277779 10.588499 4.862313 3.493120 41 H 10.072693 8.805418 8.150395 2.479532 5.649043 42 H 3.933690 3.307774 2.068831 4.963546 12.162948 43 H 4.155323 2.793129 2.085135 5.137893 12.490892 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056007 3.614084 1.517783 0.000000 15 C 4.654856 4.120628 2.693072 1.573477 0.000000 16 C 5.038196 5.037473 3.893089 2.590238 1.478392 17 C 5.759801 5.733861 4.989420 3.827471 2.450420 18 C 6.331694 5.873830 5.309214 4.374399 2.812933 19 C 5.818024 4.965180 4.518236 3.898670 2.437180 20 C 4.878551 3.906479 3.186189 2.687681 1.468869 21 C 5.475392 4.790911 2.598834 1.468531 1.585098 22 C 6.609714 6.175656 3.886447 2.620482 2.680350 23 C 8.506556 8.407134 6.088697 4.793843 4.887822 24 C 8.795547 8.379672 6.047583 4.835642 4.717450 25 C 10.194087 9.650834 7.331273 6.190362 5.944768 26 C 11.282936 10.868215 8.495772 7.333908 7.184830 27 C 12.573555 12.061116 9.705415 8.585063 8.351770 28 C 12.879495 12.170503 9.899577 8.852740 8.472467 29 C 11.946568 11.104268 8.927277 7.939527 7.458264 30 C 10.582908 9.801026 7.599483 6.570235 6.128385 31 C 14.275234 13.507081 11.260949 10.247771 9.827299 32 H 1.080222 3.136797 4.463228 4.872367 5.422563 33 H 3.150749 1.079561 2.876238 4.063183 4.429522 34 H 5.114299 5.456718 4.160450 2.759037 2.218837 35 H 7.388911 6.923193 6.350475 5.378566 3.808660 36 H 5.948081 4.887855 2.756669 2.177050 2.211846 37 H 9.280634 9.331251 7.031292 5.734903 5.865355 38 H 11.217274 10.980711 8.581514 7.387986 7.381964 39 H 13.426793 12.996859 10.610772 9.476785 9.301055 40 H 12.369685 11.384690 9.321325 8.419794 7.838560 41 H 9.905305 8.995758 6.904418 5.948986 5.399707 42 H 4.146002 2.666483 1.086265 2.176918 2.909632 43 H 3.904388 3.175231 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639433 3.736324 4.063108 3.647043 2.644791 22 C 3.099927 4.140115 4.651115 4.587260 3.859703 23 C 4.749008 5.598096 6.322287 6.625516 6.125571 24 C 4.816335 5.540970 5.958127 6.140080 5.726270 25 C 6.051667 6.590518 6.814223 7.020213 6.768554 26 C 7.167252 7.706639 8.040055 8.342149 8.096235 27 C 8.355336 8.782882 8.981237 9.285592 9.141805 28 C 8.586440 8.895701 8.866569 9.092081 9.055708 29 C 7.689909 7.958262 7.780336 7.903479 7.898072 30 C 6.382033 6.755438 6.677995 6.777900 6.667323 31 C 9.942702 10.175567 10.060894 10.290308 10.328283 32 H 5.565091 6.211122 6.910014 6.552809 5.720074 33 H 5.519530 6.128503 6.022483 4.935712 3.927301 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308400 2.183998 1.088598 2.160289 3.326852 36 H 3.478511 4.389706 4.380087 3.703762 2.710574 37 H 5.578366 6.372510 7.184021 7.592897 7.136258 38 H 7.267360 7.897186 8.411166 8.766363 8.440122 39 H 9.239955 9.677501 9.946941 10.301761 10.149776 40 H 8.149506 8.314431 7.949845 7.997568 8.087886 41 H 5.790853 6.124767 5.892673 5.867786 5.777423 42 H 4.306613 5.248780 5.273358 4.272655 2.967530 43 H 4.679048 5.877252 6.294618 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721360 3.029045 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491333 5.521347 4.950597 3.765263 2.421938 30 C 5.131744 4.136490 3.768436 2.486132 1.399973 31 C 8.829006 7.727454 6.621138 5.705849 4.230073 32 H 6.300764 7.323047 9.049691 9.458545 10.885549 33 H 5.007835 6.460119 8.795753 8.607187 9.783357 34 H 2.958767 3.073027 4.309333 4.679918 6.007687 35 H 4.901598 5.297813 6.721002 6.270056 6.935884 36 H 1.085128 2.129156 4.479519 3.911480 4.949061 37 H 4.931959 3.482944 1.080086 2.211125 2.943510 38 H 6.288577 4.840791 2.737954 2.738087 2.162528 39 H 8.220291 6.865581 5.071767 4.653484 3.404588 40 H 6.952175 6.157071 5.889968 4.632744 3.404698 41 H 4.482506 3.743045 4.034689 2.678467 2.147337 42 H 2.758339 4.153780 6.486900 6.217218 7.368751 43 H 3.079317 4.114849 6.092302 6.150185 7.437992 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916817 13.233457 13.607446 12.724207 11.350960 33 H 11.054331 12.178779 12.173427 11.038281 9.790383 34 H 6.978894 8.239946 8.644950 7.892787 6.566253 35 H 8.115203 8.935439 8.728550 7.652056 6.682344 36 H 6.252250 7.321425 7.322275 6.251607 4.964216 37 H 2.923184 4.253366 5.283253 5.303828 4.304287 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610643 9.731577 9.776931 8.708665 7.441616 43 H 8.506157 9.732168 10.013839 9.130664 7.814677 31 32 33 34 35 31 C 0.000000 32 H 15.015949 0.000000 33 H 13.462113 4.166288 0.000000 34 H 10.032625 5.508600 6.080841 0.000000 35 H 9.832931 7.932021 7.018388 4.190829 0.000000 36 H 8.640095 6.871130 4.871151 3.968229 5.152904 37 H 6.623096 9.745347 9.773915 5.012572 7.523087 38 H 4.583196 11.782326 11.260478 6.919304 8.556538 39 H 2.675308 14.049694 13.151004 9.044133 9.888463 40 H 2.676166 13.188666 11.224760 8.475770 7.744374 41 H 4.596527 10.717826 8.918628 6.129811 5.927959 42 H 11.084922 5.195144 2.573225 4.783073 6.261050 43 H 11.377296 4.811191 3.529847 4.756752 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590243 2.280100 0.000000 39 H 8.311049 4.707120 2.454274 0.000000 40 H 6.582366 6.321493 4.956177 4.302434 0.000000 41 H 4.185647 4.775814 4.295743 4.955199 2.475998 42 H 2.492353 7.493155 8.823843 10.686766 8.987097 43 H 3.221964 6.970016 8.510248 10.583714 9.587282 41 42 43 41 H 0.000000 42 H 6.647870 0.000000 43 H 7.215511 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252942 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3147514041 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2806204240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1773. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2145 1834. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1953 1830. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001614 -0.000000268 0.000000046 2 9 -0.000000171 -0.000002526 -0.000000210 3 9 -0.000001446 0.000001115 0.000000085 4 8 0.000001480 0.000000530 0.000000187 5 1 0.000001710 0.000000676 0.000000143 6 7 0.000000351 0.000001888 0.000000134 7 7 0.000001399 0.000001355 0.000000227 8 7 0.000000582 0.000001756 0.000000167 9 7 0.000000020 -0.000000025 0.000000066 10 7 -0.000001719 -0.000001515 -0.000000263 11 6 0.000001228 0.000001486 0.000000153 12 6 -0.000000094 0.000002170 0.000000164 13 6 0.000000434 0.000001842 0.000000141 14 6 0.000000781 0.000001067 0.000000122 15 6 -0.000000333 0.000000073 -0.000000076 16 6 0.000000164 -0.000000914 -0.000000036 17 6 -0.000000466 -0.000001460 -0.000000118 18 6 -0.000001530 -0.000001597 -0.000000214 19 6 -0.000001672 -0.000000419 -0.000000166 20 6 -0.000001165 0.000000245 -0.000000093 21 6 -0.000000063 0.000000610 0.000000091 22 6 0.000000574 0.000000085 0.000000046 23 6 0.000001393 -0.000000683 0.000000051 24 6 0.000000535 -0.000000446 -0.000000000 25 6 0.000000028 -0.000000682 -0.000000051 26 6 0.000000537 -0.000001015 -0.000000040 27 6 0.000000064 -0.000001308 -0.000000132 28 6 -0.000000871 -0.000001130 -0.000000172 29 6 -0.000001339 -0.000000770 -0.000000196 30 6 -0.000000931 -0.000000574 -0.000000109 31 6 -0.000001389 -0.000001279 -0.000000043 32 1 0.000001714 0.000001127 0.000000197 33 1 -0.000000684 0.000002552 0.000000116 34 1 0.000000880 -0.000001067 0.000000001 35 1 -0.000002003 -0.000001965 -0.000000324 36 1 -0.000000543 0.000001150 0.000000010 37 1 0.000001966 -0.000001082 0.000000053 38 1 0.000001312 -0.000001114 0.000000002 39 1 0.000000499 -0.000001493 -0.000000068 40 1 -0.000002162 -0.000000668 -0.000000178 41 1 -0.000001350 -0.000000316 -0.000000092 42 1 -0.000000292 0.000002205 0.000000138 43 1 0.000000958 0.000002384 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002552 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000069 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= -1.50D-11 DEPred=-1.53D-11 R= 9.83D-01 Trust test= 9.83D-01 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.39471067D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44151 0.55849 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 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-0.00000 -0.00000 0.00000 0.00000 0.02158 D91 0.00883 0.00000 0.00000 -0.00000 0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 0.00000 0.00000 -3.12041 D93 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00617 -0.00000 -0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 -0.00000 -0.00000 0.00000 -0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 0.00000 0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.384560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708074 5.250754 7.303193 2 9 0 -1.091586 8.017469 3.885154 3 9 0 3.926332 9.708387 4.030405 4 8 0 3.114436 5.636642 4.849338 5 1 0 3.289057 5.419100 3.912007 6 7 0 5.231332 7.470080 0.931295 7 7 0 4.367659 6.040610 2.442235 8 7 0 4.965565 7.083320 3.066996 9 7 0 2.060512 7.508356 8.471417 10 7 0 -0.517400 9.401920 15.385904 11 6 0 4.551011 6.321890 1.164612 12 6 0 5.469478 7.922555 2.151287 13 6 0 4.957402 7.164362 4.517658 14 6 0 3.556733 6.923834 5.050517 15 6 0 2.444215 8.031714 4.946883 16 6 0 1.085425 7.559545 4.605726 17 6 0 0.142492 8.435603 4.209660 18 6 0 0.383076 9.855018 4.363908 19 6 0 1.672039 10.260684 4.334273 20 6 0 2.684683 9.396689 4.460472 21 6 0 3.107286 7.546331 6.302346 22 6 0 2.326252 6.878732 7.363698 23 6 0 1.051691 5.472457 8.871407 24 6 0 1.337734 6.723956 9.342314 25 6 0 0.940409 7.282703 10.649324 26 6 0 0.404779 6.470874 11.657045 27 6 0 0.025985 7.010877 12.875448 28 6 0 0.185241 8.382415 13.105116 29 6 0 0.725843 9.203152 12.109331 30 6 0 1.099040 8.652052 10.893546 31 6 0 -0.203324 8.946359 14.366533 32 1 0 4.181091 5.675176 0.382435 33 1 0 5.988362 8.832240 2.413364 34 1 0 0.853049 6.506331 4.692650 35 1 0 -0.451571 10.488773 4.658467 36 1 0 3.749324 8.320832 6.709086 37 1 0 0.490848 4.681448 9.347163 38 1 0 0.289856 5.404122 11.500348 39 1 0 -0.386490 6.375174 13.650482 40 1 0 0.849794 10.264929 12.289473 41 1 0 1.518146 9.281372 10.117725 42 1 0 5.348598 8.135709 4.806487 43 1 0 5.602516 6.381455 4.924270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213041 0.000000 3 F 5.958381 5.297151 0.000000 4 O 2.854499 4.928347 4.231895 0.000000 5 H 3.745396 5.093357 4.337986 0.977960 0.000000 6 N 7.611823 7.000302 4.039496 4.815995 4.106531 7 N 5.596980 5.982755 4.021150 2.743703 1.926107 8 N 5.649328 6.183130 2.983142 2.948949 2.508855 9 N 2.566267 5.588266 5.295658 4.211119 5.163577 10 N 9.354952 11.598001 12.197869 11.763790 12.728012 11 C 6.849219 6.489626 4.480107 4.013791 3.155271 12 C 6.915838 6.786964 3.016883 4.248659 3.757880 13 C 4.688202 6.141508 2.787936 2.416706 2.489202 14 C 3.360251 4.915382 2.988472 1.375851 1.905802 15 C 3.718581 3.691797 2.418229 2.488992 2.934362 16 C 3.604794 2.338439 3.608222 2.806027 3.149404 17 C 4.707894 1.342792 3.996192 4.132290 4.369069 18 C 5.620878 2.404251 3.561935 5.048828 5.322247 19 C 5.823676 3.587667 2.340769 4.871096 5.121914 20 C 5.120899 4.061213 1.350483 3.804452 4.060455 21 C 2.868652 4.867783 3.241455 2.399624 3.204976 22 C 1.742446 5.007854 4.655968 2.913078 3.869326 23 C 1.714434 5.994450 7.045704 4.523152 5.440983 24 C 2.542733 6.111903 6.619973 4.952348 5.915957 25 C 3.989325 7.100907 7.655701 6.409036 7.374320 26 C 4.705666 8.064326 9.002692 7.374487 8.331320 27 C 6.080911 9.115238 10.036137 8.708931 9.670815 28 C 6.766730 9.315105 9.904764 9.180268 10.145352 29 C 6.299618 8.505643 8.704448 8.434030 9.385373 30 C 4.983010 7.370149 7.497475 7.048898 7.999378 31 C 8.197665 10.559884 11.156625 10.608428 11.573046 32 H 7.361578 6.749556 5.444206 4.592653 3.649545 33 H 7.420131 7.277066 2.763046 4.940169 4.602359 34 H 3.020344 2.591755 4.487404 2.427916 2.779498 35 H 6.252639 2.667391 4.491046 6.024617 6.344375 36 H 3.734307 5.612578 3.021915 3.326653 4.056544 37 H 2.446132 6.592926 8.083352 5.293962 6.157518 38 H 4.432942 8.168791 9.356853 7.229678 8.159555 39 H 6.777875 9.927533 11.056971 9.500634 10.452828 40 H 7.123312 8.913619 8.831026 9.050152 9.980681 41 H 4.919710 6.874088 6.560272 6.602128 7.520918 42 H 5.273512 6.506828 2.257977 3.352411 3.524453 43 H 4.701536 6.969025 3.831066 2.598251 2.702387 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179792 6.620290 6.150426 0.000000 10 N 15.675320 14.237303 13.681896 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408456 12 C 1.322811 2.200085 1.340435 7.192819 14.600901 13 C 3.609779 2.432694 1.452947 4.913503 12.373314 14 C 4.480029 2.870684 2.438154 3.779272 11.382429 15 C 4.920204 3.733283 3.284909 3.583778 10.937174 16 C 5.540577 4.214371 4.201186 3.987101 11.053308 17 C 6.129944 5.168348 5.137741 4.764573 11.237333 18 C 6.401277 5.841185 5.510308 5.019187 11.067997 19 C 5.660061 5.353056 4.748573 4.984193 11.299101 20 C 4.759446 4.262506 3.534949 4.476948 11.385009 21 C 5.776294 4.330843 3.759663 2.408744 9.954526 22 C 7.082725 5.393569 5.046729 1.301571 8.877422 23 C 9.192675 7.256218 7.183625 2.307075 7.767973 24 C 9.298497 7.566935 7.257404 1.377009 6.865712 25 C 10.624840 8.980265 8.586811 2.459437 5.389943 26 C 11.804056 10.040034 9.744988 3.737118 4.831753 27 C 13.037227 11.342111 10.982277 4.876708 3.509237 28 C 13.209743 11.690754 11.193882 5.074623 2.595205 29 C 12.175855 10.803576 10.209444 4.229432 3.510142 30 C 10.849855 9.430173 8.869375 2.845906 4.832852 31 C 14.567790 13.096800 12.564548 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560901 16.157614 33 H 2.150605 3.228113 2.128866 7.340345 14.523645 34 H 5.852005 4.199256 4.459647 4.091589 11.162806 35 H 7.436377 6.922631 6.593576 5.452709 10.782555 36 H 6.025197 4.877271 4.034290 2.572549 9.729381 37 H 10.053631 8.034614 8.076669 3.349953 7.730835 38 H 11.848681 9.954045 9.787920 4.091143 5.633081 39 H 13.947633 12.179437 11.880914 5.839062 3.491421 40 H 12.490687 11.277781 10.588497 4.862313 3.493120 41 H 10.072688 8.805420 8.150393 2.479532 5.649043 42 H 3.933691 3.307774 2.068832 4.963546 12.162947 43 H 4.155325 2.793125 2.085135 5.137894 12.490892 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056006 3.614079 1.517783 0.000000 15 C 4.654854 4.120618 2.693073 1.573479 0.000000 16 C 5.038188 5.037457 3.893088 2.590238 1.478392 17 C 5.759786 5.733838 4.989417 3.827471 2.450419 18 C 6.331680 5.873805 5.309212 4.374400 2.812933 19 C 5.818018 4.965160 4.518236 3.898673 2.437182 20 C 4.878551 3.906467 3.186190 2.687682 1.468869 21 C 5.475391 4.790906 2.598835 1.468530 1.585099 22 C 6.609712 6.175651 3.886448 2.620481 2.680350 23 C 8.506554 8.407129 6.088698 4.793843 4.887822 24 C 8.795545 8.379667 6.047583 4.835642 4.717451 25 C 10.194085 9.650829 7.331273 6.190362 5.944769 26 C 11.282933 10.868210 8.495772 7.333908 7.184831 27 C 12.573553 12.061111 9.705415 8.585063 8.351771 28 C 12.879493 12.170497 9.899576 8.852739 8.472469 29 C 11.946566 11.104262 8.927276 7.939526 7.458266 30 C 10.582907 9.801020 7.599482 6.570235 6.128386 31 C 14.275232 13.507076 11.260948 10.247770 9.827301 32 H 1.080222 3.136796 4.463228 4.872367 5.422563 33 H 3.150749 1.079561 2.876239 4.063177 4.429507 34 H 5.114293 5.456705 4.160449 2.759037 2.218837 35 H 7.388895 6.923168 6.350475 5.378568 3.808661 36 H 5.948081 4.887851 2.756671 2.177050 2.211845 37 H 9.280631 9.331247 7.031293 5.734903 5.865355 38 H 11.217271 10.980707 8.581514 7.387986 7.381965 39 H 13.426790 12.996855 10.610772 9.476784 9.301057 40 H 12.369684 11.384683 9.321323 8.419793 7.838562 41 H 9.905304 8.995752 6.904417 5.948985 5.399709 42 H 4.146003 2.666483 1.086265 2.176918 2.909633 43 H 3.904387 3.175235 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639434 3.736327 4.063114 3.647047 2.644790 22 C 3.099930 4.140122 4.651124 4.587267 3.859702 23 C 4.749011 5.598103 6.322296 6.625522 6.125569 24 C 4.816340 5.540982 5.958141 6.140088 5.726269 25 C 6.051673 6.590533 6.814241 7.020223 6.768554 26 C 7.167258 7.706653 8.040072 8.342159 8.096235 27 C 8.355342 8.782898 8.981256 9.285603 9.141805 28 C 8.586448 8.895719 8.866590 9.092094 9.055708 29 C 7.689917 7.958281 7.780359 7.903492 7.898073 30 C 6.382040 6.755455 6.678017 6.777913 6.667323 31 C 9.942710 10.175586 10.060917 10.290320 10.328283 32 H 5.565086 6.211110 6.910002 6.552804 5.720076 33 H 5.519510 6.128474 6.022452 4.935685 3.927282 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326852 36 H 3.478511 4.389709 4.380093 3.703766 2.710571 37 H 5.578368 6.372517 7.184029 7.592902 7.136257 38 H 7.267365 7.897198 8.411180 8.766372 8.440121 39 H 9.239961 9.677516 9.946960 10.301771 10.149776 40 H 8.149515 8.314451 7.949870 7.997582 8.087887 41 H 5.790861 6.124785 5.892696 5.867799 5.777424 42 H 4.306613 5.248779 5.273358 4.272656 2.967531 43 H 4.679047 5.877249 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423901 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721360 3.029045 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209884 4.270528 2.794738 29 C 6.491333 5.521347 4.950597 3.765263 2.421938 30 C 5.131744 4.136489 3.768436 2.486132 1.399973 31 C 8.829005 7.727454 6.621138 5.705849 4.230074 32 H 6.300763 7.323046 9.049689 9.458543 10.885548 33 H 5.007828 6.460112 8.795747 8.607180 9.783349 34 H 2.958767 3.073028 4.309334 4.679920 6.007691 35 H 4.901608 5.297827 6.721018 6.270078 6.935911 36 H 1.085128 2.129156 4.479519 3.911479 4.949059 37 H 4.931959 3.482944 1.080086 2.211126 2.943510 38 H 6.288577 4.840791 2.737955 2.738087 2.162528 39 H 8.220291 6.865581 5.071768 4.653484 3.404588 40 H 6.952175 6.157071 5.889968 4.632744 3.404698 41 H 4.482505 3.743045 4.034689 2.678467 2.147337 42 H 2.758340 4.153781 6.486901 6.217218 7.368751 43 H 3.079319 4.114851 6.092304 6.150186 7.437993 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916815 13.233456 13.607445 12.724206 11.350959 33 H 11.054324 12.178772 12.173419 11.038272 9.790374 34 H 6.978897 8.239950 8.644955 7.892793 6.566258 35 H 8.115229 8.935468 8.728583 7.652091 6.682377 36 H 6.252249 7.321424 7.322273 6.251605 4.964214 37 H 2.923184 4.253367 5.283253 5.303829 4.304288 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610643 9.731577 9.776930 8.708664 7.441616 43 H 8.506158 9.732168 10.013839 9.130664 7.814677 31 32 33 34 35 31 C 0.000000 32 H 15.015949 0.000000 33 H 13.462104 4.166288 0.000000 34 H 10.032631 5.508596 6.080825 0.000000 35 H 9.832966 7.932006 7.018356 4.190829 0.000000 36 H 8.640093 6.871130 4.871145 3.968228 5.152915 37 H 6.623097 9.745344 9.773909 5.012572 7.523101 38 H 4.583196 11.782324 11.260472 6.919306 8.556561 39 H 2.675308 14.049692 13.150997 9.044137 9.888492 40 H 2.676166 13.188666 11.224749 8.475776 7.744412 41 H 4.596527 10.717826 8.918617 6.129816 5.927994 42 H 11.084921 5.195145 2.573226 4.783073 6.261053 43 H 11.377295 4.811189 3.529854 4.756751 7.320703 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590243 2.280101 0.000000 39 H 8.311048 4.707120 2.454275 0.000000 40 H 6.582363 6.321494 4.956177 4.302434 0.000000 41 H 4.185644 4.775814 4.295743 4.955198 2.475998 42 H 2.492354 7.493157 8.823843 10.686766 8.987096 43 H 3.221967 6.970019 8.510249 10.583715 9.587281 41 42 43 41 H 0.000000 42 H 6.647869 0.000000 43 H 7.215510 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252941 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3147542617 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2806232810 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000004 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3335 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2297 40. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001713 -0.000000282 0.000000140 2 9 -0.000000165 -0.000002480 -0.000000158 3 9 -0.000001458 0.000001094 -0.000000079 4 8 0.000001482 0.000000496 0.000000170 5 1 0.000001680 0.000000691 0.000000161 6 7 0.000000418 0.000001847 0.000000189 7 7 0.000001156 0.000001452 0.000000187 8 7 0.000000502 0.000001805 0.000000107 9 7 0.000000019 0.000000016 0.000000010 10 7 -0.000001767 -0.000001484 -0.000000185 11 6 0.000001253 0.000001445 0.000000144 12 6 0.000000130 0.000002149 0.000000156 13 6 0.000000464 0.000001856 0.000000205 14 6 0.000000678 0.000001095 0.000000086 15 6 -0.000000219 -0.000000085 0.000000055 16 6 0.000000128 -0.000000865 -0.000000136 17 6 -0.000000469 -0.000001670 -0.000000161 18 6 -0.000001538 -0.000001291 -0.000000169 19 6 -0.000001817 -0.000000606 -0.000000128 20 6 -0.000001054 0.000000382 -0.000000108 21 6 -0.000000067 0.000000709 0.000000039 22 6 0.000000517 0.000000142 -0.000000006 23 6 0.000001361 -0.000000729 0.000000088 24 6 0.000000504 -0.000000516 -0.000000004 25 6 0.000000044 -0.000000720 -0.000000054 26 6 0.000000553 -0.000001068 0.000000028 27 6 0.000000117 -0.000001241 -0.000000086 28 6 -0.000000909 -0.000001068 -0.000000068 29 6 -0.000001431 -0.000000793 -0.000000144 30 6 -0.000000968 -0.000000481 -0.000000085 31 6 -0.000001281 -0.000001401 -0.000000347 32 1 0.000001691 0.000001135 0.000000216 33 1 -0.000000627 0.000002499 0.000000123 34 1 0.000000896 -0.000001057 -0.000000020 35 1 -0.000001973 -0.000002016 -0.000000213 36 1 -0.000000517 0.000001129 0.000000033 37 1 0.000001978 -0.000001077 0.000000063 38 1 0.000001348 -0.000001111 0.000000014 39 1 0.000000543 -0.000001505 -0.000000087 40 1 -0.000002200 -0.000000680 -0.000000219 41 1 -0.000001384 -0.000000307 -0.000000105 42 1 -0.000000278 0.000002179 0.000000126 43 1 0.000000950 0.000002412 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002499 RMS 0.000001003 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 0.000000063 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= -4.55D-12 DEPred=-1.38D-11 R= 3.28D-01 Trust test= 3.28D-01 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-8.02563073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60899 0.39101 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 -0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 -0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 0.00000 -0.00000 -0.00000 -0.00001 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73614 R29 2.55419 -0.00000 -0.00000 -0.00000 -0.00000 2.55418 R30 2.05715 0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 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0.00883 0.00000 -0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13435 -0.00000 -0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 -0.00000 -0.00000 0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 -0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 -0.00000 -0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.822136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708058 5.250764 7.303187 2 9 0 -1.091601 8.017437 3.885153 3 9 0 3.926302 9.708384 4.030366 4 8 0 3.114445 5.636642 4.849344 5 1 0 3.289060 5.419102 3.912011 6 7 0 5.231374 7.470076 0.931302 7 7 0 4.367654 6.040629 2.442237 8 7 0 4.965572 7.083330 3.067002 9 7 0 2.060510 7.508361 8.471416 10 7 0 -0.517376 9.401917 15.385915 11 6 0 4.551028 6.321900 1.164616 12 6 0 5.469515 7.922551 2.151296 13 6 0 4.957400 7.164376 4.517664 14 6 0 3.556731 6.923840 5.050516 15 6 0 2.444205 8.031708 4.946871 16 6 0 1.085417 7.559528 4.605715 17 6 0 0.142475 8.435580 4.209655 18 6 0 0.383050 9.854997 4.363907 19 6 0 1.672010 10.260669 4.334263 20 6 0 2.684662 9.396682 4.460452 21 6 0 3.107273 7.546341 6.302340 22 6 0 2.326243 6.878739 7.363694 23 6 0 1.051679 5.472466 8.871402 24 6 0 1.337729 6.723961 9.342313 25 6 0 0.940411 7.282705 10.649326 26 6 0 0.404749 6.470882 11.657034 27 6 0 0.025961 7.010883 12.875440 28 6 0 0.185255 8.382414 13.105124 29 6 0 0.725889 9.203146 12.109351 30 6 0 1.099080 8.652048 10.893564 31 6 0 -0.203304 8.946357 14.366543 32 1 0 4.181104 5.675190 0.382437 33 1 0 5.988413 8.832226 2.413376 34 1 0 0.853050 6.506311 4.692636 35 1 0 -0.451598 10.488745 4.658478 36 1 0 3.749303 8.320848 6.709080 37 1 0 0.490834 4.681457 9.347157 38 1 0 0.289795 5.404135 11.500325 39 1 0 -0.386539 6.375184 13.650464 40 1 0 0.849869 10.264917 12.289505 41 1 0 1.518209 9.281364 10.117752 42 1 0 5.348587 8.135728 4.806491 43 1 0 5.602518 6.381477 4.924282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213015 0.000000 3 F 5.958384 5.297144 0.000000 4 O 2.854500 4.928354 4.231894 0.000000 5 H 3.745394 5.093354 4.337975 0.977960 0.000000 6 N 7.611834 7.000347 4.039484 4.816007 4.106544 7 N 5.596979 5.982746 4.021116 2.743703 1.926109 8 N 5.649333 6.183144 2.983129 2.948953 2.508862 9 N 2.566267 5.588271 5.295679 4.211118 5.163575 10 N 9.354952 11.598019 12.197897 11.763790 12.728010 11 C 6.849224 6.489640 4.480077 4.013798 3.155280 12 C 6.915850 6.787010 3.016888 4.248670 3.757892 13 C 4.688206 6.141514 2.787938 2.416706 2.489208 14 C 3.360253 4.915385 2.988474 1.375851 1.905801 15 C 3.718573 3.691798 2.418231 2.488990 2.934352 16 C 3.604779 2.338439 3.608218 2.806029 3.149395 17 C 4.707870 1.342792 3.996188 4.132295 4.369064 18 C 5.620852 2.404252 3.561935 5.048831 5.322242 19 C 5.823655 3.587664 2.340770 4.871093 5.121905 20 C 5.120892 4.061213 1.350482 3.804452 4.060446 21 C 2.868653 4.867778 3.241467 2.399625 3.204975 22 C 1.742446 5.007848 4.655981 2.913078 3.869324 23 C 1.714434 5.994431 7.045715 4.523152 5.440981 24 C 2.542732 6.111900 6.619990 4.952348 5.915955 25 C 3.989325 7.100911 7.655723 6.409035 7.374318 26 C 4.705666 8.064306 9.002712 7.374487 8.331319 27 C 6.080911 9.115226 10.036159 8.708931 9.670813 28 C 6.766730 9.315119 9.904790 9.180268 10.145350 29 C 6.299619 8.505681 8.704476 8.434029 9.385372 30 C 4.983011 7.370185 7.497501 7.048898 7.999376 31 C 8.197665 10.559901 11.156652 10.608428 11.573044 32 H 7.361581 6.749560 5.444168 4.592658 3.649550 33 H 7.420146 7.277129 2.763081 4.940182 4.602373 34 H 3.020334 2.591756 4.487399 2.427918 2.779485 35 H 6.252603 2.667395 4.491047 6.024616 6.344368 36 H 3.734309 5.612573 3.021935 3.326654 4.056543 37 H 2.446132 6.592902 8.083360 5.293962 6.157516 38 H 4.432941 8.168749 9.356871 7.229679 8.159554 39 H 6.777875 9.927507 11.056993 9.500634 10.452826 40 H 7.123313 8.913675 8.831055 9.050151 9.980680 41 H 4.919711 6.874148 6.560300 6.602128 7.520917 42 H 5.273515 6.506833 2.257988 3.352411 3.524457 43 H 4.701544 6.969031 3.831071 2.598250 2.702396 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179802 6.620284 6.150425 0.000000 10 N 15.675330 14.237296 13.681893 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810231 15.408458 12 C 1.322811 2.200085 1.340435 7.192829 14.600909 13 C 3.609779 2.432695 1.452947 4.913498 12.373304 14 C 4.480037 2.870676 2.438155 3.779272 11.382429 15 C 4.920218 3.733262 3.284908 3.583787 10.937187 16 C 5.540602 4.214353 4.201191 3.987113 11.053328 17 C 6.129983 5.168336 5.137752 4.764578 11.237348 18 C 6.401318 5.841172 5.510318 5.019184 11.068004 19 C 5.660090 5.353036 4.748576 4.984192 11.299110 20 C 4.759459 4.262481 3.534947 4.476958 11.385026 21 C 5.776303 4.330835 3.759664 2.408743 9.954525 22 C 7.082735 5.393564 5.046730 1.301571 8.877423 23 C 9.192686 7.256215 7.183627 2.307075 7.767973 24 C 9.298508 7.566930 7.257404 1.377010 6.865712 25 C 10.624851 8.980259 8.586810 2.459437 5.389943 26 C 11.804068 10.040031 9.744991 3.737120 4.831753 27 C 13.037239 11.342108 10.982279 4.876709 3.509237 28 C 13.209754 11.690747 11.193879 5.074623 2.595205 29 C 12.175865 10.803567 10.209437 4.229430 3.510141 30 C 10.849865 9.430165 8.869369 2.845903 4.832852 31 C 14.567801 13.096793 12.564544 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157616 33 H 2.150605 3.228112 2.128866 7.340361 14.523658 34 H 5.852025 4.199237 4.459649 4.091606 11.162832 35 H 7.436423 6.922619 6.593586 5.452695 10.782552 36 H 6.025202 4.877264 4.034290 2.572545 9.729375 37 H 10.053643 8.034613 8.076672 3.349953 7.730837 38 H 11.848695 9.954046 9.787928 4.091147 5.633081 39 H 13.947645 12.179435 11.880919 5.839064 3.491421 40 H 12.490696 11.277770 10.588487 4.862309 3.493120 41 H 10.072697 8.805410 8.150383 2.479527 5.649042 42 H 3.933690 3.307773 2.068831 4.963539 12.162935 43 H 4.155320 2.793137 2.085136 5.137884 12.490874 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614090 1.517783 0.000000 15 C 4.654848 4.120638 2.693072 1.573476 0.000000 16 C 5.038189 5.037486 3.893090 2.590239 1.478393 17 C 5.759796 5.733881 4.989422 3.827472 2.450420 18 C 6.331689 5.873851 5.309215 4.374398 2.812933 19 C 5.818016 4.965197 4.518235 3.898668 2.437179 20 C 4.878539 3.906491 3.186189 2.687680 1.468870 21 C 5.475390 4.790918 2.598834 1.468531 1.585098 22 C 6.609713 6.175662 3.886447 2.620482 2.680351 23 C 8.506558 8.407141 6.088699 4.793844 4.887820 24 C 8.795548 8.379677 6.047580 4.835642 4.717456 25 C 10.194088 9.650839 7.331268 6.190362 5.944778 26 C 11.282937 10.868222 8.495774 7.333910 7.184834 27 C 12.573556 12.061122 9.705414 8.585065 8.351777 28 C 12.879496 12.170506 9.899568 8.852739 8.472481 29 C 11.946568 11.104268 8.927261 7.939524 7.458283 30 C 10.582909 9.801026 7.599468 6.570232 6.128404 31 C 14.275235 13.507084 11.260939 10.247770 9.827314 32 H 1.080222 3.136796 4.463228 4.872364 5.422551 33 H 3.150749 1.079561 2.876237 4.063192 4.429543 34 H 5.114291 5.456728 4.160451 2.759039 2.218838 35 H 7.388907 6.923214 6.350474 5.378563 3.808658 36 H 5.948079 4.887859 2.756670 2.177050 2.211846 37 H 9.280636 9.331258 7.031295 5.734905 5.865352 38 H 11.217277 10.980723 8.581524 7.387991 7.381963 39 H 13.426794 12.996868 10.610775 9.476787 9.301059 40 H 12.369685 11.384686 9.321302 8.419789 7.838584 41 H 9.905305 8.995756 6.904395 5.948981 5.399733 42 H 4.146001 2.666482 1.086265 2.176917 2.909633 43 H 3.904392 3.175225 1.092908 2.120222 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777398 2.384524 1.351616 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639434 3.736322 4.063103 3.647038 2.644790 22 C 3.099931 4.140115 4.651111 4.587256 3.859704 23 C 4.749006 5.598087 6.322274 6.625506 6.125568 24 C 4.816347 5.540979 5.958131 6.140082 5.726275 25 C 6.051685 6.590537 6.814237 7.020222 6.768564 26 C 7.167257 7.706639 8.040050 8.342147 8.096240 27 C 8.355346 8.782890 8.981240 9.285595 9.141812 28 C 8.586466 8.895730 8.866594 9.092100 9.055723 29 C 7.689948 7.958311 7.780382 7.903511 7.898094 30 C 6.382071 6.755485 6.678038 6.777930 6.667344 31 C 9.942729 10.175600 10.060922 10.290328 10.328299 32 H 5.565077 6.211109 6.910001 6.552793 5.720057 33 H 5.519555 6.128535 6.022519 4.935746 3.927328 34 H 1.082042 2.111934 3.397449 3.859317 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326852 36 H 3.478511 4.389703 4.380080 3.703755 2.710572 37 H 5.578360 6.372497 7.184004 7.592884 7.136253 38 H 7.267351 7.897166 8.411143 8.766350 8.440120 39 H 9.239957 9.677497 9.946934 10.301758 10.149780 40 H 8.149555 8.314496 7.949909 7.997612 8.087914 41 H 5.790906 6.124835 5.892739 5.867831 5.777452 42 H 4.306615 5.248783 5.273360 4.272655 2.967531 43 H 4.679048 5.877253 6.294618 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588746 2.539757 1.475920 0.000000 26 C 6.093685 4.721362 3.029043 2.508473 1.400524 27 C 7.279205 5.973952 4.410345 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794738 29 C 6.491330 5.521346 4.950599 3.765263 2.421938 30 C 5.131740 4.136488 3.768439 2.486132 1.399974 31 C 8.829005 7.727454 6.621139 5.705849 4.230074 32 H 6.300760 7.323045 9.049692 9.458545 10.885550 33 H 5.007846 6.460128 8.795763 8.607196 9.783364 34 H 2.958771 3.073036 4.309336 4.679934 6.007710 35 H 4.901591 5.297805 6.720984 6.270056 6.935895 36 H 1.085128 2.129155 4.479520 3.911477 4.949056 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288583 4.840795 2.737951 2.738088 2.162528 39 H 8.220294 6.865583 5.071765 4.653484 3.404588 40 H 6.952170 6.157069 5.889970 4.632744 3.404698 41 H 4.482499 3.743042 4.034693 2.678468 2.147337 42 H 2.758339 4.153778 6.486901 6.217214 7.368744 43 H 3.079319 4.114849 6.092306 6.150180 7.437982 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916817 13.233458 13.607447 12.724209 11.350962 33 H 11.054342 12.178789 12.173432 11.038283 9.790385 34 H 6.978902 8.239960 8.644979 7.892829 6.566294 35 H 8.115193 8.935438 8.728576 7.652108 6.682391 36 H 6.252253 7.321426 7.322268 6.251593 4.964200 37 H 2.923181 4.253365 5.283255 5.303833 4.304292 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610644 9.731575 9.776920 8.708644 7.441596 43 H 8.506159 9.732165 10.013823 9.130637 7.814651 31 32 33 34 35 31 C 0.000000 32 H 15.015951 0.000000 33 H 13.462117 4.166288 0.000000 34 H 10.032656 5.508586 6.080860 0.000000 35 H 9.832962 7.932009 7.018425 4.190829 0.000000 36 H 8.640087 6.871125 4.871160 3.968233 5.152894 37 H 6.623098 9.745348 9.773924 5.012571 7.523064 38 H 4.583196 11.782326 11.260494 6.919298 8.556506 39 H 2.675308 14.049693 13.151016 9.044139 9.888449 40 H 2.676166 13.188669 11.224757 8.475821 7.744449 41 H 4.596526 10.717829 8.918625 6.129865 5.928034 42 H 11.084909 5.195143 2.573225 4.783075 6.261050 43 H 11.377278 4.811197 3.529836 4.756752 7.320699 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590254 2.280091 0.000000 39 H 8.311053 4.707116 2.454274 0.000000 40 H 6.582345 6.321499 4.956177 4.302434 0.000000 41 H 4.185621 4.775820 4.295743 4.955198 2.475997 42 H 2.492353 7.493157 8.823854 10.686770 8.987069 43 H 3.221967 6.970022 8.510262 10.583718 9.587246 41 42 43 41 H 0.000000 42 H 6.647840 0.000000 43 H 7.215474 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252938 0.0642913 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3144910240 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2803600493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000020 -0.000023 0.000015 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 1871 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 89. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2931 1790. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001612 -0.000000337 0.000000043 2 9 -0.000000121 -0.000002495 -0.000000182 3 9 -0.000001385 0.000001106 0.000000002 4 8 0.000001538 0.000000645 0.000000139 5 1 0.000001734 0.000000650 0.000000149 6 7 0.000000431 0.000001884 0.000000176 7 7 0.000001414 0.000001345 0.000000176 8 7 0.000000660 0.000001794 0.000000279 9 7 -0.000000070 -0.000000002 -0.000000009 10 7 -0.000001710 -0.000001511 -0.000000220 11 6 0.000001111 0.000001456 0.000000189 12 6 -0.000000140 0.000002173 0.000000111 13 6 0.000000379 0.000001913 0.000000072 14 6 0.000000541 0.000000738 0.000000106 15 6 -0.000000248 0.000000292 -0.000000108 16 6 0.000000135 -0.000000921 -0.000000006 17 6 -0.000000545 -0.000001549 -0.000000129 18 6 -0.000001490 -0.000001541 -0.000000204 19 6 -0.000001743 -0.000000339 -0.000000180 20 6 -0.000001209 0.000000170 -0.000000021 21 6 0.000000179 0.000000615 0.000000092 22 6 0.000000441 0.000000100 0.000000096 23 6 0.000001527 -0.000000691 0.000000010 24 6 0.000000483 -0.000000407 -0.000000004 25 6 0.000000028 -0.000000667 -0.000000050 26 6 0.000000580 -0.000001001 -0.000000061 27 6 0.000000139 -0.000001162 -0.000000053 28 6 -0.000000876 -0.000001135 -0.000000124 29 6 -0.000001459 -0.000000808 -0.000000132 30 6 -0.000000974 -0.000000616 -0.000000117 31 6 -0.000001386 -0.000001331 -0.000000195 32 1 0.000001721 0.000001117 0.000000178 33 1 -0.000000679 0.000002559 0.000000139 34 1 0.000000887 -0.000001070 -0.000000013 35 1 -0.000001989 -0.000001978 -0.000000307 36 1 -0.000000514 0.000001145 0.000000055 37 1 0.000001980 -0.000001090 0.000000072 38 1 0.000001372 -0.000001139 0.000000020 39 1 0.000000555 -0.000001499 -0.000000052 40 1 -0.000002212 -0.000000674 -0.000000198 41 1 -0.000001385 -0.000000305 -0.000000142 42 1 -0.000000300 0.000002220 0.000000146 43 1 0.000000986 0.000002347 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002559 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000037 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= 1.68D-11 DEPred=-1.82D-11 R=-9.23D-01 Trust test=-9.23D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.77244729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00001 0.00001 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73614 -0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55418 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87610 0.00000 0.00000 0.00000 0.00000 1.87610 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00623 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02659 0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 -0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07602 0.00000 0.00000 -0.00000 -0.00000 2.07602 A30 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A31 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A34 2.10833 -0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 -0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A37 2.03795 0.00000 0.00000 0.00000 0.00000 2.03796 A38 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 -0.00000 0.00000 -0.00000 -0.00000 2.16806 A40 2.12496 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A41 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 -0.00000 0.00000 -0.00000 -0.00000 2.11427 A43 2.10334 0.00000 0.00000 0.00000 0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 -0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A63 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 -0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00712 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D3 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12272 0.00000 0.00000 -0.00000 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2.44632 -0.00000 0.00000 -0.00000 -0.00000 2.44632 D42 -0.10411 -0.00000 0.00000 -0.00000 -0.00000 -0.10411 D43 0.07995 0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 -0.00000 0.00000 0.00000 0.00000 2.67474 D45 -2.39599 -0.00000 0.00000 -0.00000 -0.00000 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88749 0.00000 0.00000 0.00001 0.00001 -2.88748 D48 0.27080 0.00000 0.00000 0.00001 0.00001 0.27081 D49 -0.26608 0.00000 0.00000 0.00001 0.00001 -0.26607 D50 2.89220 0.00000 0.00000 0.00001 0.00001 2.89221 D51 2.29319 0.00000 0.00000 0.00001 0.00001 2.29320 D52 -0.83171 0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04288 0.00000 0.00000 -0.00002 -0.00002 0.04287 D54 3.07870 0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52964 -0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 -0.00000 0.00000 -0.00001 -0.00001 0.50616 D57 1.20083 -0.00000 0.00000 -0.00002 -0.00002 1.20081 D58 -2.04654 -0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22919 0.00000 0.00000 -0.00001 -0.00001 -0.22920 D60 -2.56898 0.00000 0.00000 -0.00000 -0.00000 -2.56898 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13068 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20536 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00001 -0.00001 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00001 -0.00001 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69895 0.00000 0.00000 0.00001 0.00001 2.69896 D73 2.78064 0.00000 0.00000 0.00001 0.00001 2.78065 D74 -0.25188 0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06327 0.00000 0.00000 0.00002 0.00002 -0.06325 D76 3.06193 -0.00000 0.00000 0.00002 0.00002 3.06195 D77 1.27093 0.00000 0.00000 0.00002 0.00002 1.27095 D78 -1.88706 0.00000 0.00000 0.00002 0.00002 -1.88704 D79 -2.67956 0.00000 0.00000 0.00002 0.00002 -2.67954 D80 0.44564 0.00000 0.00000 0.00002 0.00002 0.44566 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95349 0.00000 0.00000 0.00003 0.00003 -2.95346 D86 0.18850 0.00000 0.00000 0.00003 0.00003 0.18853 D87 0.19844 0.00000 0.00000 0.00003 0.00003 0.19846 D88 -2.94275 0.00000 0.00000 0.00003 0.00003 -2.94273 D89 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.473996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708077 5.250751 7.303194 2 9 0 -1.091589 8.017471 3.885167 3 9 0 3.926330 9.708385 4.030400 4 8 0 3.114436 5.636640 4.849337 5 1 0 3.289056 5.419100 3.912005 6 7 0 5.231335 7.470080 0.931294 7 7 0 4.367655 6.040612 2.442232 8 7 0 4.965565 7.083320 3.066995 9 7 0 2.060514 7.508355 8.471416 10 7 0 -0.517406 9.401924 15.385899 11 6 0 4.551009 6.321892 1.164610 12 6 0 5.469482 7.922553 2.151286 13 6 0 4.957403 7.164361 4.517656 14 6 0 3.556734 6.923833 5.050516 15 6 0 2.444216 8.031713 4.946883 16 6 0 1.085425 7.559545 4.605729 17 6 0 0.142491 8.435604 4.209668 18 6 0 0.383077 9.855019 4.363918 19 6 0 1.672040 10.260684 4.334279 20 6 0 2.684684 9.396688 4.460472 21 6 0 3.107288 7.546330 6.302345 22 6 0 2.326254 6.878730 7.363697 23 6 0 1.051694 5.472456 8.871407 24 6 0 1.337735 6.723955 9.342313 25 6 0 0.940410 7.282703 10.649323 26 6 0 0.404781 6.470874 11.657045 27 6 0 0.025985 7.010878 12.875446 28 6 0 0.185238 8.382416 13.105114 29 6 0 0.725839 9.203154 12.109327 30 6 0 1.099038 8.652052 10.893543 31 6 0 -0.203329 8.946361 14.366529 32 1 0 4.181087 5.675180 0.382432 33 1 0 5.988369 8.832236 2.413364 34 1 0 0.853049 6.506330 4.692652 35 1 0 -0.451569 10.488774 4.658481 36 1 0 3.749327 8.320829 6.709086 37 1 0 0.490851 4.681447 9.347164 38 1 0 0.289861 5.404121 11.500349 39 1 0 -0.386489 6.375175 13.650482 40 1 0 0.849788 10.264930 12.289468 41 1 0 1.518142 9.281372 10.117722 42 1 0 5.348598 8.135708 4.806485 43 1 0 5.602517 6.381454 4.924268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213039 0.000000 3 F 5.958382 5.297150 0.000000 4 O 2.854500 4.928349 4.231895 0.000000 5 H 3.745397 5.093359 4.337984 0.977961 0.000000 6 N 7.611825 7.000312 4.039494 4.815997 4.106533 7 N 5.596980 5.982757 4.021145 2.743703 1.926107 8 N 5.649329 6.183135 2.983140 2.948950 2.508855 9 N 2.566267 5.588259 5.295661 4.211119 5.163577 10 N 9.354952 11.597984 12.197871 11.763791 12.728012 11 C 6.849220 6.489632 4.480102 4.013792 3.155272 12 C 6.915840 6.786973 3.016883 4.248661 3.757881 13 C 4.688202 6.141510 2.787936 2.416706 2.489203 14 C 3.360252 4.915383 2.988473 1.375851 1.905802 15 C 3.718581 3.691797 2.418229 2.488992 2.934361 16 C 3.604793 2.338439 3.608221 2.806028 3.149404 17 C 4.707892 1.342792 3.996192 4.132292 4.369070 18 C 5.620876 2.404251 3.561935 5.048829 5.322248 19 C 5.823674 3.587667 2.340769 4.871096 5.121913 20 C 5.120899 4.061213 1.350483 3.804452 4.060454 21 C 2.868653 4.867781 3.241458 2.399625 3.204976 22 C 1.742446 5.007850 4.655971 2.913079 3.869326 23 C 1.714434 5.994444 7.045706 4.523153 5.440983 24 C 2.542733 6.111894 6.619975 4.952349 5.915957 25 C 3.989325 7.100895 7.655703 6.409036 7.374321 26 C 4.705667 8.064315 9.002694 7.374487 8.331321 27 C 6.080911 9.115225 10.036139 8.708932 9.670815 28 C 6.766730 9.315090 9.904766 9.180269 10.145352 29 C 6.299618 8.505628 8.704451 8.434030 9.385373 30 C 4.983010 7.370135 7.497477 7.048899 7.999377 31 C 8.197665 10.559868 11.156627 10.608429 11.573046 32 H 7.361580 6.749562 5.444200 4.592653 3.649545 33 H 7.420133 7.277077 2.763051 4.940171 4.602360 34 H 3.020344 2.591756 4.487403 2.427917 2.779498 35 H 6.252636 2.667391 4.491046 6.024618 6.344375 36 H 3.734306 5.612577 3.021920 3.326654 4.056544 37 H 2.446132 6.592920 8.083353 5.293963 6.157518 38 H 4.432942 8.168782 9.356855 7.229679 8.159556 39 H 6.777876 9.927522 11.056973 9.500635 10.452829 40 H 7.123312 8.913602 8.831028 9.050152 9.980681 41 H 4.919710 6.874074 6.560274 6.602129 7.520918 42 H 5.273511 6.506829 2.257979 3.352411 3.524453 43 H 4.701536 6.969027 3.831067 2.598251 2.702389 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179793 6.620289 6.150427 0.000000 10 N 15.675320 14.237302 13.681897 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408455 12 C 1.322811 2.200085 1.340435 7.192820 14.600902 13 C 3.609778 2.432694 1.452947 4.913503 12.373315 14 C 4.480030 2.870682 2.438154 3.779272 11.382429 15 C 4.920206 3.733280 3.284909 3.583777 10.937172 16 C 5.540583 4.214370 4.201188 3.987098 11.053302 17 C 6.129952 5.168349 5.137745 4.764567 11.237320 18 C 6.401286 5.841185 5.510311 5.019179 11.067982 19 C 5.660068 5.353055 4.748574 4.984188 11.299091 20 C 4.759449 4.262503 3.534950 4.476947 11.385006 21 C 5.776295 4.330841 3.759663 2.408744 9.954526 22 C 7.082726 5.393569 5.046729 1.301571 8.877423 23 C 9.192677 7.256218 7.183625 2.307075 7.767973 24 C 9.298499 7.566935 7.257404 1.377009 6.865712 25 C 10.624841 8.980264 8.586811 2.459437 5.389943 26 C 11.804058 10.040034 9.744989 3.737118 4.831753 27 C 13.037228 11.342111 10.982278 4.876708 3.509237 28 C 13.209744 11.690753 11.193883 5.074623 2.595205 29 C 12.175856 10.803575 10.209444 4.229432 3.510142 30 C 10.849855 9.430172 8.869375 2.845906 4.832852 31 C 14.567791 13.096799 12.564548 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560900 16.157613 33 H 2.150605 3.228113 2.128866 7.340348 14.523647 34 H 5.852010 4.199255 4.459648 4.091586 11.162801 35 H 7.436387 6.922632 6.593579 5.452699 10.782535 36 H 6.025198 4.877270 4.034290 2.572550 9.729382 37 H 10.053633 8.034615 8.076669 3.349953 7.730835 38 H 11.848683 9.954045 9.787921 4.091143 5.633081 39 H 13.947634 12.179437 11.880915 5.839062 3.491421 40 H 12.490687 11.277780 10.588497 4.862313 3.493120 41 H 10.072688 8.805418 8.150393 2.479532 5.649043 42 H 3.933691 3.307774 2.068832 4.963546 12.162948 43 H 4.155325 2.793127 2.085135 5.137894 12.490894 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056006 3.614081 1.517783 0.000000 15 C 4.654853 4.120621 2.693073 1.573478 0.000000 16 C 5.038190 5.037462 3.893089 2.590238 1.478392 17 C 5.759791 5.733847 4.989418 3.827471 2.450419 18 C 6.331684 5.873814 5.309212 4.374399 2.812932 19 C 5.818019 4.965167 4.518236 3.898672 2.437181 20 C 4.878550 3.906471 3.186190 2.687682 1.468869 21 C 5.475391 4.790908 2.598834 1.468530 1.585099 22 C 6.609712 6.175652 3.886448 2.620482 2.680350 23 C 8.506555 8.407131 6.088698 4.793843 4.887822 24 C 8.795545 8.379668 6.047583 4.835642 4.717450 25 C 10.194085 9.650831 7.331273 6.190362 5.944768 26 C 11.282934 10.868211 8.495773 7.333908 7.184830 27 C 12.573553 12.061112 9.705416 8.585063 8.351770 28 C 12.879493 12.170499 9.899577 8.852739 8.472467 29 C 11.946566 11.104263 8.927277 7.939527 7.458263 30 C 10.582906 9.801021 7.599483 6.570235 6.128384 31 C 14.275232 13.507077 11.260949 10.247770 9.827299 32 H 1.080222 3.136796 4.463228 4.872366 5.422562 33 H 3.150749 1.079561 2.876238 4.063179 4.429512 34 H 5.114294 5.456710 4.160450 2.759037 2.218837 35 H 7.388899 6.923176 6.350475 5.378568 3.808661 36 H 5.948080 4.887852 2.756670 2.177050 2.211846 37 H 9.280632 9.331248 7.031294 5.734904 5.865355 38 H 11.217272 10.980708 8.581514 7.387986 7.381965 39 H 13.426791 12.996856 10.610772 9.476784 9.301055 40 H 12.369683 11.384684 9.321324 8.419793 7.838559 41 H 9.905302 8.995753 6.904418 5.948985 5.399707 42 H 4.146002 2.666483 1.086265 2.176918 2.909633 43 H 3.904388 3.175234 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639434 3.736326 4.063111 3.647046 2.644790 22 C 3.099928 4.140118 4.651119 4.587264 3.859702 23 C 4.749008 5.598098 6.322291 6.625518 6.125569 24 C 4.816337 5.540974 5.958133 6.140083 5.726268 25 C 6.051669 6.590524 6.814231 7.020216 6.768552 26 C 7.167254 7.706645 8.040062 8.342152 8.096233 27 C 8.355338 8.782888 8.981245 9.285595 9.141803 28 C 8.586442 8.895707 8.866577 9.092085 9.055705 29 C 7.689911 7.958268 7.780345 7.903483 7.898070 30 C 6.382034 6.755444 6.678004 6.777904 6.667320 31 C 9.942704 10.175573 10.060902 10.290311 10.328280 32 H 5.565087 6.211114 6.910005 6.552805 5.720074 33 H 5.519518 6.128484 6.022462 4.935694 3.927289 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326852 36 H 3.478511 4.389707 4.380090 3.703764 2.710572 37 H 5.578366 6.372512 7.184024 7.592899 7.136256 38 H 7.267362 7.897192 8.411173 8.766367 8.440120 39 H 9.239957 9.677507 9.946949 10.301765 10.149774 40 H 8.149507 8.314437 7.949854 7.997571 8.087883 41 H 5.790854 6.124772 5.892682 5.867789 5.777421 42 H 4.306613 5.248779 5.273358 4.272655 2.967530 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423901 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721360 3.029045 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209884 4.270528 2.794738 29 C 6.491333 5.521347 4.950597 3.765263 2.421938 30 C 5.131744 4.136490 3.768436 2.486132 1.399973 31 C 8.829005 7.727454 6.621138 5.705849 4.230074 32 H 6.300763 7.323046 9.049690 9.458543 10.885548 33 H 5.007830 6.460114 8.795749 8.607182 9.783352 34 H 2.958767 3.073027 4.309333 4.679918 6.007688 35 H 4.901605 5.297822 6.721011 6.270068 6.935898 36 H 1.085128 2.129156 4.479519 3.911479 4.949060 37 H 4.931959 3.482944 1.080086 2.211126 2.943510 38 H 6.288577 4.840791 2.737955 2.738087 2.162528 39 H 8.220291 6.865581 5.071768 4.653484 3.404588 40 H 6.952175 6.157071 5.889968 4.632744 3.404698 41 H 4.482505 3.743045 4.034689 2.678467 2.147336 42 H 2.758339 4.153780 6.486901 6.217218 7.368751 43 H 3.079318 4.114851 6.092305 6.150187 7.437994 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916816 13.233456 13.607445 12.724205 11.350958 33 H 11.054326 12.178774 12.173421 11.038275 9.790377 34 H 6.978894 8.239947 8.644951 7.892788 6.566254 35 H 8.115217 8.935454 8.728566 7.652072 6.682360 36 H 6.252249 7.321424 7.322274 6.251606 4.964215 37 H 2.923184 4.253367 5.283253 5.303828 4.304287 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610643 9.731577 9.776931 8.708665 7.441616 43 H 8.506159 9.732170 10.013840 9.130666 7.814678 31 32 33 34 35 31 C 0.000000 32 H 15.015948 0.000000 33 H 13.462106 4.166288 0.000000 34 H 10.032626 5.508597 6.080831 0.000000 35 H 9.832948 7.932010 7.018367 4.190830 0.000000 36 H 8.640094 6.871129 4.871147 3.968229 5.152911 37 H 6.623097 9.745346 9.773911 5.012571 7.523094 38 H 4.583196 11.782325 11.260474 6.919305 8.556551 39 H 2.675307 14.049693 13.150999 9.044134 9.888478 40 H 2.676166 13.188664 11.224752 8.475771 7.744391 41 H 4.596527 10.717824 8.918620 6.129811 5.927975 42 H 11.084922 5.195144 2.573225 4.783074 6.261052 43 H 11.377298 4.811190 3.529852 4.756751 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590243 2.280101 0.000000 39 H 8.311048 4.707121 2.454275 0.000000 40 H 6.582364 6.321493 4.956177 4.302433 0.000000 41 H 4.185645 4.775814 4.295743 4.955198 2.475998 42 H 2.492354 7.493156 8.823843 10.686766 8.987097 43 H 3.221966 6.970019 8.510249 10.583716 9.587283 41 42 43 41 H 0.000000 42 H 6.647870 0.000000 43 H 7.215512 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252942 0.0642915 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3149020731 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2807710886 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000018 0.000021 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3060. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1872 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3060. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2253 2162. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001697 -0.000000234 0.000000126 2 9 -0.000000272 -0.000002526 -0.000000216 3 9 -0.000001122 0.000001217 -0.000000138 4 8 0.000001495 0.000000545 0.000000202 5 1 0.000001692 0.000000663 0.000000134 6 7 0.000000389 0.000001864 0.000000369 7 7 0.000001019 0.000001212 0.000000122 8 7 0.000000571 0.000001996 0.000000111 9 7 0.000000120 -0.000000030 -0.000000053 10 7 -0.000001711 -0.000001545 -0.000000300 11 6 0.000001376 0.000001498 0.000000074 12 6 0.000000182 0.000002191 -0.000000105 13 6 0.000000355 0.000001840 0.000000425 14 6 0.000000590 0.000001214 0.000000159 15 6 -0.000000259 -0.000000349 0.000000196 16 6 0.000000168 -0.000000855 -0.000000108 17 6 -0.000000217 -0.000001575 -0.000000156 18 6 -0.000001463 -0.000001165 -0.000000198 19 6 -0.000002170 -0.000000653 -0.000000175 20 6 -0.000001295 0.000000272 0.000000024 21 6 -0.000000081 0.000000679 -0.000000090 22 6 0.000000568 0.000000243 -0.000000011 23 6 0.000001269 -0.000000775 0.000000096 24 6 0.000000536 -0.000000501 0.000000007 25 6 0.000000013 -0.000000752 -0.000000013 26 6 0.000000502 -0.000001068 -0.000000015 27 6 0.000000050 -0.000001453 -0.000000174 28 6 -0.000000843 -0.000001104 -0.000000235 29 6 -0.000001284 -0.000000692 -0.000000237 30 6 -0.000000915 -0.000000490 -0.000000088 31 6 -0.000001404 -0.000001211 0.000000073 32 1 0.000001691 0.000001141 0.000000261 33 1 -0.000000661 0.000002433 0.000000136 34 1 0.000000907 -0.000000983 -0.000000028 35 1 -0.000001897 -0.000002071 -0.000000237 36 1 -0.000000547 0.000001108 0.000000020 37 1 0.000001958 -0.000001081 0.000000063 38 1 0.000001261 -0.000001071 -0.000000006 39 1 0.000000460 -0.000001494 -0.000000079 40 1 -0.000002123 -0.000000682 -0.000000166 41 1 -0.000001328 -0.000000317 -0.000000069 42 1 -0.000000261 0.000002167 0.000000102 43 1 0.000000981 0.000002397 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002526 RMS 0.000001002 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 0.000000115 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= 2.77D-11 DEPred=-1.47D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.99818913D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21268 0.78732 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 -0.00000 0.00000 -0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 -0.00000 2.55204 R5 1.84808 0.00000 -0.00000 0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 0.00000 2.49975 R9 2.55991 0.00000 -0.00000 0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 0.00000 2.04007 R18 2.86819 0.00000 -0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 -0.00000 0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 -0.00000 0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.52677 0.00000 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-0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 -0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 -0.00000 -0.00000 -3.12041 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 -0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 -0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 -0.00000 0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 -0.00000 0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 -0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.366698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708052 5.250764 7.303185 2 9 0 -1.091595 8.017438 3.885136 3 9 0 3.926309 9.708387 4.030384 4 8 0 3.114443 5.636642 4.849344 5 1 0 3.289063 5.419101 3.912013 6 7 0 5.231364 7.470079 0.931304 7 7 0 4.367662 6.040623 2.442240 8 7 0 4.965572 7.083330 3.067004 9 7 0 2.060507 7.508360 8.471417 10 7 0 -0.517367 9.401915 15.385920 11 6 0 4.551029 6.321897 1.164619 12 6 0 5.469503 7.922556 2.151298 13 6 0 4.957400 7.164375 4.517666 14 6 0 3.556730 6.923840 5.050518 15 6 0 2.444204 8.031709 4.946872 16 6 0 1.085418 7.559529 4.605711 17 6 0 0.142479 8.435581 4.209643 18 6 0 0.383054 9.854998 4.363893 19 6 0 1.672014 10.260672 4.334257 20 6 0 2.684664 9.396684 4.460456 21 6 0 3.107271 7.546340 6.302342 22 6 0 2.326239 6.878739 7.363694 23 6 0 1.051674 5.472466 8.871401 24 6 0 1.337726 6.723961 9.342313 25 6 0 0.940410 7.282705 10.649327 26 6 0 0.404751 6.470881 11.657037 27 6 0 0.025966 7.010882 12.875443 28 6 0 0.185259 8.382413 13.105127 29 6 0 0.725889 9.203146 12.109352 30 6 0 1.099077 8.652047 10.893564 31 6 0 -0.203297 8.946355 14.366547 32 1 0 4.181110 5.675184 0.382441 33 1 0 5.988394 8.832236 2.413376 34 1 0 0.853050 6.506313 4.692634 35 1 0 -0.451598 10.488747 4.658453 36 1 0 3.749301 8.320848 6.709082 37 1 0 0.490829 4.681458 9.347156 38 1 0 0.289798 5.404134 11.500328 39 1 0 -0.386532 6.375182 13.650468 40 1 0 0.849869 10.264917 12.289506 41 1 0 1.518204 9.281364 10.117752 42 1 0 5.348587 8.135726 4.806494 43 1 0 5.602517 6.381474 4.924285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213019 0.000000 3 F 5.958380 5.297147 0.000000 4 O 2.854501 4.928351 4.231894 0.000000 5 H 3.745395 5.093353 4.337980 0.977960 0.000000 6 N 7.611830 7.000324 4.039491 4.816003 4.106539 7 N 5.596980 5.982744 4.021130 2.743703 1.926109 8 N 5.649333 6.183136 2.983135 2.948952 2.508859 9 N 2.566267 5.588281 5.295669 4.211118 5.163576 10 N 9.354953 11.598041 12.197885 11.763790 12.728011 11 C 6.849222 6.489628 4.480090 4.013795 3.155277 12 C 6.915846 6.786988 3.016887 4.248666 3.757888 13 C 4.688207 6.141511 2.787937 2.416706 2.489206 14 C 3.360254 4.915384 2.988472 1.375851 1.905801 15 C 3.718573 3.691797 2.418230 2.488991 2.934355 16 C 3.604780 2.338439 3.608220 2.806028 3.149397 17 C 4.707874 1.342792 3.996190 4.132293 4.369064 18 C 5.620857 2.404252 3.561935 5.048829 5.322242 19 C 5.823659 3.587666 2.340769 4.871095 5.121908 20 C 5.120891 4.061213 1.350482 3.804452 4.060449 21 C 2.868653 4.867781 3.241460 2.399624 3.204975 22 C 1.742446 5.007853 4.655974 2.913078 3.869325 23 C 1.714434 5.994441 7.045708 4.523153 5.440983 24 C 2.542733 6.111912 6.619981 4.952348 5.915956 25 C 3.989326 7.100927 7.655712 6.409036 7.374320 26 C 4.705666 8.064325 9.002702 7.374487 8.331320 27 C 6.080911 9.115246 10.036149 8.708931 9.670814 28 C 6.766731 9.315138 9.904778 9.180268 10.145352 29 C 6.299619 8.505698 8.704464 8.434029 9.385373 30 C 4.983011 7.370200 7.497489 7.048898 7.999377 31 C 8.197666 10.559922 11.156640 10.608428 11.573046 32 H 7.361579 6.749551 5.444184 4.592656 3.649548 33 H 7.420141 7.277102 2.763069 4.940177 4.602368 34 H 3.020333 2.591756 4.487401 2.427918 2.779488 35 H 6.252612 2.667393 4.491046 6.024617 6.344369 36 H 3.734309 5.612575 3.021923 3.326654 4.056543 37 H 2.446132 6.592913 8.083354 5.293963 6.157517 38 H 4.432942 8.168767 9.356862 7.229679 8.159555 39 H 6.777875 9.927529 11.056983 9.500634 10.452827 40 H 7.123313 8.913691 8.831042 9.050151 9.980681 41 H 4.919711 6.874160 6.560287 6.602128 7.520918 42 H 5.273516 6.506831 2.257983 3.352411 3.524456 43 H 4.701546 6.969028 3.831068 2.598250 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179798 6.620286 6.150425 0.000000 10 N 15.675325 14.237297 13.681891 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408458 12 C 1.322811 2.200085 1.340435 7.192824 14.600903 13 C 3.609779 2.432694 1.452947 4.913498 12.373302 14 C 4.480033 2.870678 2.438155 3.779272 11.382428 15 C 4.920211 3.733268 3.284908 3.583787 10.937189 16 C 5.540589 4.214357 4.201187 3.987116 11.053335 17 C 6.129963 5.168336 5.137745 4.764586 11.237365 18 C 6.401298 5.841173 5.510312 5.019195 11.068023 19 C 5.660076 5.353041 4.748574 4.984199 11.299120 20 C 4.759453 4.262490 3.534947 4.476957 11.385025 21 C 5.776299 4.330837 3.759663 2.408743 9.954525 22 C 7.082730 5.393565 5.046729 1.301571 8.877422 23 C 9.192682 7.256217 7.183627 2.307075 7.767974 24 C 9.298504 7.566932 7.257404 1.377009 6.865712 25 C 10.624846 8.980261 8.586809 2.459437 5.389943 26 C 11.804064 10.040032 9.744990 3.737120 4.831753 27 C 13.037234 11.342109 10.982277 4.876709 3.509237 28 C 13.209749 11.690749 11.193878 5.074622 2.595205 29 C 12.175860 10.803569 10.209436 4.229430 3.510141 30 C 10.849860 9.430167 8.869368 2.845903 4.832852 31 C 14.567796 13.096795 12.564543 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157617 33 H 2.150605 3.228113 2.128866 7.340354 14.523648 34 H 5.852015 4.199242 4.459647 4.091607 11.162837 35 H 7.436400 6.922620 6.593580 5.452712 10.782583 36 H 6.025199 4.877266 4.034289 2.572544 9.729373 37 H 10.053639 8.034614 8.076671 3.349953 7.730837 38 H 11.848690 9.954046 9.787926 4.091147 5.633081 39 H 13.947641 12.179436 11.880917 5.839064 3.491421 40 H 12.490691 11.277773 10.588486 4.862310 3.493120 41 H 10.072692 8.805412 8.150383 2.479527 5.649042 42 H 3.933690 3.307774 2.068831 4.963539 12.162932 43 H 4.155322 2.793133 2.085135 5.137884 12.490871 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614085 1.517783 0.000000 15 C 4.654848 4.120629 2.693073 1.573477 0.000000 16 C 5.038185 5.037473 3.893089 2.590239 1.478392 17 C 5.759787 5.733861 4.989419 3.827471 2.450419 18 C 6.331680 5.873830 5.309213 4.374399 2.812933 19 C 5.818013 4.965181 4.518236 3.898670 2.437181 20 C 4.878542 3.906481 3.186189 2.687681 1.468869 21 C 5.475390 4.790913 2.598835 1.468531 1.585099 22 C 6.609712 6.175657 3.886447 2.620482 2.680352 23 C 8.506557 8.407136 6.088699 4.793844 4.887821 24 C 8.795547 8.379673 6.047580 4.835642 4.717457 25 C 10.194087 9.650834 7.331267 6.190361 5.944779 26 C 11.282936 10.868217 8.495773 7.333910 7.184835 27 C 12.573555 12.061117 9.705413 8.585064 8.351778 28 C 12.879495 12.170500 9.899567 8.852738 8.472482 29 C 11.946568 11.104262 8.927260 7.939524 7.458284 30 C 10.582908 9.801021 7.599467 6.570232 6.128404 31 C 14.275234 13.507078 11.260937 10.247769 9.827315 32 H 1.080222 3.136796 4.463228 4.872364 5.422553 33 H 3.150749 1.079561 2.876238 4.063186 4.429529 34 H 5.114288 5.456718 4.160450 2.759038 2.218837 35 H 7.388896 6.923193 6.350474 5.378566 3.808660 36 H 5.948079 4.887855 2.756671 2.177050 2.211845 37 H 9.280635 9.331254 7.031295 5.734905 5.865353 38 H 11.217275 10.980718 8.581522 7.387990 7.381965 39 H 13.426793 12.996862 10.610773 9.476786 9.301061 40 H 12.369685 11.384680 9.321302 8.419788 7.838584 41 H 9.905305 8.995750 6.904395 5.948980 5.399733 42 H 4.146002 2.666483 1.086265 2.176917 2.909634 43 H 3.904390 3.175229 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348784 1.337110 0.000000 21 C 2.639435 3.736325 4.063108 3.647042 2.644789 22 C 3.099933 4.140121 4.651118 4.587262 3.859703 23 C 4.749009 5.598095 6.322284 6.625512 6.125567 24 C 4.816351 5.540989 5.958143 6.140089 5.726274 25 C 6.051690 6.590549 6.814251 7.020231 6.768563 26 C 7.167263 7.706653 8.040066 8.342156 8.096240 27 C 8.355353 8.782905 8.981258 9.285605 9.141812 28 C 8.586472 8.895745 8.866612 9.092109 9.055722 29 C 7.689953 7.958324 7.780398 7.903520 7.898093 30 C 6.382075 6.755497 6.678053 6.777938 6.667342 31 C 9.942736 10.175615 10.060941 10.290339 10.328299 32 H 5.565076 6.211103 6.909995 6.552794 5.720062 33 H 5.519536 6.128509 6.022491 4.935721 3.927310 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389706 4.380086 3.703759 2.710570 37 H 5.578363 6.372506 7.184014 7.592891 7.136253 38 H 7.267357 7.897180 8.411159 8.766359 8.440121 39 H 9.239965 9.677513 9.946952 10.301768 10.149780 40 H 8.149559 8.314508 7.949925 7.997620 8.087912 41 H 5.790908 6.124844 5.892752 5.867838 5.777450 42 H 4.306614 5.248781 5.273359 4.272656 2.967531 43 H 4.679047 5.877251 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588745 2.539757 1.475920 0.000000 26 C 6.093684 4.721361 3.029044 2.508473 1.400524 27 C 7.279204 5.973951 4.410346 3.779689 2.421918 28 C 7.450843 6.309428 5.209885 4.270528 2.794739 29 C 6.491329 5.521346 4.950599 3.765263 2.421938 30 C 5.131740 4.136488 3.768438 2.486132 1.399973 31 C 8.829004 7.727454 6.621139 5.705849 4.230074 32 H 6.300760 7.323045 9.049691 9.458545 10.885550 33 H 5.007839 6.460122 8.795757 8.607189 9.783357 34 H 2.958771 3.073036 4.309337 4.679936 6.007712 35 H 4.901599 5.297817 6.720999 6.270075 6.935918 36 H 1.085128 2.129155 4.479519 3.911476 4.949054 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288582 4.840795 2.737952 2.738088 2.162528 39 H 8.220294 6.865582 5.071766 4.653484 3.404588 40 H 6.952169 6.157069 5.889970 4.632744 3.404698 41 H 4.482499 3.743042 4.034692 2.678467 2.147337 42 H 2.758340 4.153779 6.486902 6.217214 7.368743 43 H 3.079319 4.114850 6.092307 6.150180 7.437982 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916817 13.233458 13.607448 12.724210 11.350963 33 H 11.054335 12.178781 12.173423 11.038273 9.790376 34 H 6.978906 8.239965 8.644983 7.892832 6.566296 35 H 8.115218 8.935465 8.728604 7.652134 6.682415 36 H 6.252251 7.321424 7.322266 6.251591 4.964199 37 H 2.923182 4.253366 5.283255 5.303833 4.304292 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610642 9.731573 9.776918 8.708643 7.441596 43 H 8.506158 9.732163 10.013821 9.130637 7.814651 31 32 33 34 35 31 C 0.000000 32 H 15.015952 0.000000 33 H 13.462108 4.166288 0.000000 34 H 10.032660 5.508586 6.080845 0.000000 35 H 9.832992 7.932001 7.018396 4.190829 0.000000 36 H 8.640085 6.871126 4.871154 3.968232 5.152904 37 H 6.623099 9.745347 9.773919 5.012573 7.523079 38 H 4.583196 11.782325 11.260487 6.919303 8.556530 39 H 2.675308 14.049694 13.151008 9.044145 9.888477 40 H 2.676166 13.188670 11.224747 8.475823 7.744475 41 H 4.596527 10.717830 8.918616 6.129865 5.928056 42 H 11.084907 5.195144 2.573225 4.783075 6.261052 43 H 11.377276 4.811194 3.529843 4.756751 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590252 2.280092 0.000000 39 H 8.311051 4.707118 2.454274 0.000000 40 H 6.582344 6.321499 4.956177 4.302434 0.000000 41 H 4.185620 4.775820 4.295743 4.955198 2.475998 42 H 2.492354 7.493157 8.823852 10.686767 8.987068 43 H 3.221968 6.970022 8.510260 10.583715 9.587246 41 42 43 41 H 0.000000 42 H 6.647840 0.000000 43 H 7.215475 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252936 0.0642913 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3143939665 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2802629943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000010 -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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1803 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2152 1830. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001700 -0.000000307 0.000000127 2 9 -0.000000102 -0.000002473 -0.000000171 3 9 -0.000001498 0.000001098 0.000000025 4 8 0.000001498 0.000000580 0.000000118 5 1 0.000001715 0.000000670 0.000000199 6 7 0.000000310 0.000001952 0.000000136 7 7 0.000001421 0.000001374 0.000000179 8 7 0.000000498 0.000001810 0.000000167 9 7 -0.000000040 0.000000017 -0.000000003 10 7 -0.000001729 -0.000001515 -0.000000244 11 6 0.000001209 0.000001395 0.000000208 12 6 0.000000035 0.000002134 0.000000183 13 6 0.000000479 0.000001930 0.000000121 14 6 0.000000526 0.000000778 0.000000088 15 6 -0.000000152 0.000000266 0.000000015 16 6 0.000000103 -0.000000893 -0.000000059 17 6 -0.000000577 -0.000001677 -0.000000163 18 6 -0.000001504 -0.000001372 -0.000000220 19 6 -0.000001668 -0.000000577 -0.000000129 20 6 -0.000001134 0.000000328 -0.000000159 21 6 0.000000094 0.000000700 0.000000039 22 6 0.000000471 0.000000132 0.000000028 23 6 0.000001420 -0.000000681 0.000000069 24 6 0.000000475 -0.000000523 0.000000028 25 6 0.000000047 -0.000000697 -0.000000055 26 6 0.000000597 -0.000001027 -0.000000047 27 6 0.000000129 -0.000001311 -0.000000072 28 6 -0.000000872 -0.000001147 -0.000000183 29 6 -0.000001412 -0.000000727 -0.000000229 30 6 -0.000000987 -0.000000580 -0.000000114 31 6 -0.000001384 -0.000001283 -0.000000088 32 1 0.000001699 0.000001122 0.000000194 33 1 -0.000000664 0.000002548 0.000000137 34 1 0.000000890 -0.000001088 -0.000000004 35 1 -0.000002011 -0.000001980 -0.000000266 36 1 -0.000000504 0.000001118 0.000000059 37 1 0.000001972 -0.000001074 0.000000062 38 1 0.000001365 -0.000001121 0.000000029 39 1 0.000000556 -0.000001502 -0.000000055 40 1 -0.000002225 -0.000000661 -0.000000202 41 1 -0.000001407 -0.000000299 -0.000000111 42 1 -0.000000292 0.000002174 0.000000130 43 1 0.000000953 0.000002390 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002548 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000038 Search for a local minimum. Step number 211 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -2.50D-11 DEPred=-7.37D-11 R= 3.40D-01 Trust test= 3.40D-01 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.12061609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76546 0.23454 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49975 0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 0.00000 0.00000 2.74567 R13 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D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 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=-6.511744D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708061 5.250761 7.303188 2 9 0 -1.091595 8.017448 3.885149 3 9 0 3.926313 9.708386 4.030381 4 8 0 3.114441 5.636642 4.849342 5 1 0 3.289059 5.419102 3.912010 6 7 0 5.231360 7.470077 0.931301 7 7 0 4.367658 6.040621 2.442237 8 7 0 4.965570 7.083327 3.067001 9 7 0 2.060509 7.508360 8.471416 10 7 0 -0.517380 9.401917 15.385914 11 6 0 4.551024 6.321895 1.164616 12 6 0 5.469502 7.922552 2.151294 13 6 0 4.957400 7.164371 4.517663 14 6 0 3.556731 6.923838 5.050517 15 6 0 2.444207 8.031710 4.946875 16 6 0 1.085419 7.559534 4.605717 17 6 0 0.142481 8.435588 4.209653 18 6 0 0.383059 9.855005 4.363903 19 6 0 1.672020 10.260674 4.334264 20 6 0 2.684669 9.396685 4.460458 21 6 0 3.107276 7.546338 6.302342 22 6 0 2.326244 6.878737 7.363695 23 6 0 1.051681 5.472463 8.871403 24 6 0 1.337729 6.723960 9.342313 25 6 0 0.940410 7.282705 10.649325 26 6 0 0.404760 6.470879 11.657039 27 6 0 0.025972 7.010880 12.875444 28 6 0 0.185252 8.382414 13.105123 29 6 0 0.725873 9.203148 12.109345 30 6 0 1.099065 8.652049 10.893558 31 6 0 -0.203308 8.946356 14.366542 32 1 0 4.181102 5.675184 0.382438 33 1 0 5.988394 8.832232 2.413373 34 1 0 0.853050 6.506319 4.692639 35 1 0 -0.451590 10.488755 4.658468 36 1 0 3.749309 8.320843 6.709082 37 1 0 0.490837 4.681454 9.347159 38 1 0 0.289817 5.404130 11.500334 39 1 0 -0.386519 6.375180 13.650472 40 1 0 0.849843 10.264921 12.289495 41 1 0 1.518185 9.281367 10.117743 42 1 0 5.348590 8.135722 4.806491 43 1 0 5.602517 6.381469 4.924280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213025 0.000000 3 F 5.958383 5.297147 0.000000 4 O 2.854500 4.928351 4.231894 0.000000 5 H 3.745395 5.093355 4.337979 0.977960 0.000000 6 N 7.611830 7.000329 4.039489 4.816002 4.106539 7 N 5.596979 5.982749 4.021129 2.743703 1.926109 8 N 5.649331 6.183138 2.983134 2.948951 2.508859 9 N 2.566267 5.588272 5.295671 4.211118 5.163576 10 N 9.354953 11.598021 12.197888 11.763790 12.728011 11 C 6.849222 6.489634 4.480088 4.013795 3.155276 12 C 6.915846 6.786992 3.016886 4.248666 3.757887 13 C 4.688205 6.141512 2.787937 2.416706 2.489206 14 C 3.360252 4.915384 2.988473 1.375851 1.905801 15 C 3.718576 3.691797 2.418230 2.488991 2.934356 16 C 3.604784 2.338439 3.608220 2.806028 3.149398 17 C 4.707879 1.342792 3.996190 4.132293 4.369066 18 C 5.620862 2.404252 3.561935 5.048830 5.322244 19 C 5.823663 3.587665 2.340769 4.871094 5.121908 20 C 5.120894 4.061213 1.350482 3.804452 4.060449 21 C 2.868653 4.867780 3.241463 2.399625 3.204975 22 C 1.742446 5.007851 4.655976 2.913078 3.869325 23 C 1.714434 5.994440 7.045711 4.523152 5.440982 24 C 2.542733 6.111904 6.619984 4.952348 5.915956 25 C 3.989325 7.100914 7.655715 6.409036 7.374319 26 C 4.705666 8.064319 9.002705 7.374487 8.331319 27 C 6.080911 9.115237 10.036151 8.708931 9.670814 28 C 6.766730 9.315120 9.904780 9.180268 10.145351 29 C 6.299619 8.505673 8.704466 8.434030 9.385373 30 C 4.983010 7.370177 7.497491 7.048898 7.999377 31 C 8.197665 10.559902 11.156643 10.608428 11.573045 32 H 7.361580 6.749557 5.444182 4.592656 3.649548 33 H 7.420140 7.277105 2.763067 4.940177 4.602367 34 H 3.020337 2.591756 4.487401 2.427917 2.779490 35 H 6.252617 2.667394 4.491046 6.024617 6.344371 36 H 3.734308 5.612575 3.021928 3.326654 4.056543 37 H 2.446132 6.592913 8.083357 5.293962 6.157517 38 H 4.432941 8.168769 9.356864 7.229678 8.159555 39 H 6.777875 9.927523 11.056985 9.500633 10.452827 40 H 7.123313 8.913661 8.831045 9.050151 9.980681 41 H 4.919711 6.874131 6.560290 6.602128 7.520918 42 H 5.273514 6.506831 2.257984 3.352411 3.524456 43 H 4.701541 6.969028 3.831069 2.598250 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179798 6.620286 6.150426 0.000000 10 N 15.675326 14.237298 13.681894 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408458 12 C 1.322811 2.200085 1.340435 7.192825 14.600905 13 C 3.609779 2.432694 1.452947 4.913499 12.373306 14 C 4.480033 2.870679 2.438155 3.779272 11.382429 15 C 4.920212 3.733270 3.284909 3.583784 10.937184 16 C 5.540592 4.214360 4.201189 3.987110 11.053325 17 C 6.129967 5.168340 5.137748 4.764578 11.237349 18 C 6.401302 5.841177 5.510314 5.019187 11.068008 19 C 5.660079 5.353043 4.748575 4.984194 11.299111 20 C 4.759454 4.262491 3.534948 4.476955 11.385022 21 C 5.776299 4.330838 3.759663 2.408743 9.954526 22 C 7.082731 5.393566 5.046729 1.301571 8.877423 23 C 9.192682 7.256216 7.183626 2.307075 7.767973 24 C 9.298504 7.566932 7.257404 1.377009 6.865712 25 C 10.624846 8.980261 8.586810 2.459437 5.389943 26 C 11.804063 10.040032 9.744990 3.737119 4.831753 27 C 13.037234 11.342109 10.982278 4.876708 3.509237 28 C 13.209750 11.690750 11.193880 5.074623 2.595205 29 C 12.175862 10.803570 10.209439 4.229431 3.510142 30 C 10.849861 9.430168 8.869371 2.845904 4.832852 31 C 14.567797 13.096796 12.564545 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157617 33 H 2.150605 3.228113 2.128866 7.340355 14.523652 34 H 5.852017 4.199244 4.459648 4.091601 11.162826 35 H 7.436404 6.922624 6.593582 5.452703 10.782562 36 H 6.025200 4.877267 4.034290 2.572547 9.729376 37 H 10.053638 8.034614 8.076671 3.349953 7.730836 38 H 11.848689 9.954045 9.787924 4.091146 5.633081 39 H 13.947640 12.179435 11.880916 5.839063 3.491421 40 H 12.490693 11.277775 10.588491 4.862311 3.493120 41 H 10.072694 8.805414 8.150387 2.479529 5.649043 42 H 3.933690 3.307774 2.068831 4.963541 12.162938 43 H 4.155322 2.793132 2.085135 5.137886 12.490878 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614086 1.517783 0.000000 15 C 4.654850 4.120630 2.693072 1.573477 0.000000 16 C 5.038188 5.037475 3.893089 2.590238 1.478392 17 C 5.759791 5.733864 4.989420 3.827471 2.450420 18 C 6.331685 5.873833 5.309214 4.374399 2.812933 19 C 5.818016 4.965183 4.518235 3.898670 2.437180 20 C 4.878544 3.906482 3.186189 2.687681 1.468869 21 C 5.475391 4.790913 2.598834 1.468531 1.585098 22 C 6.609713 6.175657 3.886447 2.620482 2.680351 23 C 8.506557 8.407136 6.088698 4.793843 4.887821 24 C 8.795547 8.379673 6.047581 4.835642 4.717455 25 C 10.194087 9.650835 7.331269 6.190362 5.944776 26 C 11.282936 10.868217 8.495773 7.333909 7.184834 27 C 12.573555 12.061117 9.705413 8.585064 8.351776 28 C 12.879495 12.170502 9.899570 8.852739 8.472478 29 C 11.946568 11.104265 8.927265 7.939525 7.458278 30 C 10.582909 9.801023 7.599472 6.570233 6.128398 31 C 14.275234 13.507080 11.260941 10.247770 9.827311 32 H 1.080222 3.136796 4.463228 4.872365 5.422555 33 H 3.150749 1.079561 2.876238 4.063186 4.429529 34 H 5.114291 5.456719 4.160450 2.759038 2.218837 35 H 7.388901 6.923196 6.350474 5.378565 3.808659 36 H 5.948079 4.887855 2.756670 2.177050 2.211846 37 H 9.280635 9.331253 7.031294 5.734904 5.865353 38 H 11.217274 10.980716 8.581519 7.387989 7.381964 39 H 13.426793 12.996862 10.610772 9.476786 9.301059 40 H 12.369685 11.384685 9.321309 8.419791 7.838577 41 H 9.905305 8.995754 6.904402 5.948982 5.399725 42 H 4.146002 2.666483 1.086265 2.176917 2.909633 43 H 3.904390 3.175229 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777399 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639434 3.736324 4.063107 3.647042 2.644790 22 C 3.099931 4.140119 4.651116 4.587261 3.859703 23 C 4.749008 5.598095 6.322284 6.625513 6.125569 24 C 4.816346 5.540982 5.958137 6.140086 5.726274 25 C 6.051683 6.590539 6.814242 7.020225 6.768562 26 C 7.167259 7.706648 8.040062 8.342154 8.096239 27 C 8.355348 8.782898 8.981251 9.285601 9.141811 28 C 8.586462 8.895731 8.866598 9.092101 9.055719 29 C 7.689940 7.958305 7.780379 7.903508 7.898088 30 C 6.382063 6.755479 6.678035 6.777927 6.667338 31 C 9.942726 10.175600 10.060926 10.290330 10.328296 32 H 5.565080 6.211109 6.910000 6.552797 5.720064 33 H 5.519538 6.128511 6.022493 4.935722 3.927310 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389706 4.380086 3.703760 2.710572 37 H 5.578364 6.372506 7.184015 7.592892 7.136255 38 H 7.267358 7.897181 8.411160 8.766360 8.440122 39 H 9.239962 9.677509 9.946948 10.301766 10.149780 40 H 8.149543 8.314485 7.949900 7.997605 8.087906 41 H 5.790892 6.124821 5.892728 5.867822 5.777443 42 H 4.306614 5.248781 5.273359 4.272656 2.967531 43 H 4.679048 5.877251 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093683 4.721361 3.029044 2.508473 1.400524 27 C 7.279204 5.973951 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794738 29 C 6.491331 5.521346 4.950599 3.765263 2.421938 30 C 5.131741 4.136489 3.768438 2.486132 1.399973 31 C 8.829005 7.727454 6.621139 5.705849 4.230074 32 H 6.300761 7.323045 9.049691 9.458544 10.885550 33 H 5.007839 6.460122 8.795757 8.607189 9.783358 34 H 2.958770 3.073033 4.309336 4.679930 6.007705 35 H 4.901598 5.297814 6.720999 6.270068 6.935906 36 H 1.085128 2.129155 4.479519 3.911478 4.949057 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288580 4.840793 2.737952 2.738088 2.162528 39 H 8.220293 6.865582 5.071766 4.653484 3.404588 40 H 6.952172 6.157069 5.889969 4.632744 3.404698 41 H 4.482501 3.743043 4.034691 2.678468 2.147337 42 H 2.758339 4.153779 6.486901 6.217215 7.368745 43 H 3.079319 4.114849 6.092305 6.150181 7.437984 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916816 13.233457 13.607447 12.724209 11.350962 33 H 11.054335 12.178782 12.173426 11.038278 9.790380 34 H 6.978902 8.239959 8.644973 7.892818 6.566283 35 H 8.115211 8.935455 8.728586 7.652108 6.682392 36 H 6.252251 7.321424 7.322269 6.251596 4.964205 37 H 2.923182 4.253365 5.283254 5.303831 4.304290 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610642 9.731574 9.776922 8.708650 7.441602 43 H 8.506157 9.732164 10.013826 9.130645 7.814659 31 32 33 34 35 31 C 0.000000 32 H 15.015951 0.000000 33 H 13.462111 4.166288 0.000000 34 H 10.032650 5.508589 6.080846 0.000000 35 H 9.832972 7.932007 7.018398 4.190829 0.000000 36 H 8.640089 6.871127 4.871154 3.968231 5.152903 37 H 6.623098 9.745347 9.773918 5.012572 7.523080 38 H 4.583196 11.782325 11.260485 6.919303 8.556531 39 H 2.675308 14.049693 13.151008 9.044141 9.888471 40 H 2.676166 13.188668 11.224753 8.475808 7.744443 41 H 4.596527 10.717829 8.918622 6.129849 5.928025 42 H 11.084912 5.195144 2.573225 4.783074 6.261051 43 H 11.377282 4.811194 3.529843 4.756751 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590249 2.280094 0.000000 39 H 8.311051 4.707118 2.454274 0.000000 40 H 6.582351 6.321497 4.956177 4.302434 0.000000 41 H 4.185629 4.775818 4.295743 4.955199 2.475998 42 H 2.492353 7.493157 8.823849 10.686767 8.987077 43 H 3.221967 6.970020 8.510256 10.583714 9.587257 41 42 43 41 H 0.000000 42 H 6.647850 0.000000 43 H 7.215486 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252938 0.0642913 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3144952444 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2803642694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1365. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1758. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2299 1928. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001612 -0.000000305 0.000000070 2 9 -0.000000167 -0.000002511 -0.000000203 3 9 -0.000001375 0.000001131 0.000000020 4 8 0.000001525 0.000000590 0.000000152 5 1 0.000001716 0.000000653 0.000000157 6 7 0.000000422 0.000001914 0.000000114 7 7 0.000001377 0.000001390 0.000000204 8 7 0.000000566 0.000001812 0.000000148 9 7 0.000000018 -0.000000008 0.000000026 10 7 -0.000001730 -0.000001483 -0.000000166 11 6 0.000001174 0.000001411 0.000000208 12 6 -0.000000059 0.000002139 0.000000206 13 6 0.000000407 0.000001891 0.000000137 14 6 0.000000590 0.000000918 0.000000105 15 6 -0.000000237 0.000000115 -0.000000043 16 6 0.000000140 -0.000000901 -0.000000025 17 6 -0.000000461 -0.000001546 -0.000000131 18 6 -0.000001499 -0.000001470 -0.000000205 19 6 -0.000001804 -0.000000436 -0.000000175 20 6 -0.000001186 0.000000212 -0.000000048 21 6 0.000000056 0.000000623 0.000000073 22 6 0.000000495 0.000000135 0.000000048 23 6 0.000001437 -0.000000702 0.000000030 24 6 0.000000507 -0.000000459 -0.000000012 25 6 0.000000029 -0.000000682 -0.000000053 26 6 0.000000535 -0.000001023 -0.000000015 27 6 0.000000102 -0.000001107 -0.000000055 28 6 -0.000000895 -0.000001085 -0.000000072 29 6 -0.000001440 -0.000000846 -0.000000032 30 6 -0.000000953 -0.000000564 -0.000000089 31 6 -0.000001293 -0.000001434 -0.000000414 32 1 0.000001717 0.000001121 0.000000184 33 1 -0.000000681 0.000002540 0.000000123 34 1 0.000000891 -0.000001049 -0.000000013 35 1 -0.000001977 -0.000001988 -0.000000304 36 1 -0.000000527 0.000001143 0.000000035 37 1 0.000001966 -0.000001086 0.000000060 38 1 0.000001311 -0.000001127 -0.000000005 39 1 0.000000516 -0.000001492 -0.000000095 40 1 -0.000002159 -0.000000701 -0.000000198 41 1 -0.000001347 -0.000000306 -0.000000120 42 1 -0.000000296 0.000002196 0.000000137 43 1 0.000000976 0.000002375 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002540 RMS 0.000001001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000051 Search for a local minimum. Step number 212 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -2.73D-12 DEPred=-6.51D-12 R= 4.19D-01 Trust test= 4.19D-01 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-6.93769269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 -0.00000 -0.00000 3.29274 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 0.00000 0.00000 0.00000 0.00000 2.78909 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64390 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27741 0.00000 0.00000 -0.00000 -0.00000 2.27741 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 -0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 -0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 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2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 -0.00000 0.00000 0.00001 0.00001 2.13130 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 -0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 -0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07692 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 -0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09597 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D4 3.12272 -0.00000 0.00000 0.00000 0.00000 3.12272 D5 -0.84999 0.00000 0.00000 -0.00001 -0.00001 -0.84999 D6 1.68291 -0.00000 0.00000 -0.00001 -0.00001 1.68290 D7 2.90550 0.00000 0.00000 -0.00001 -0.00001 2.90549 D8 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D9 3.13431 0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00710 0.00000 0.00000 0.00000 0.00000 0.00711 D11 -3.13171 0.00000 0.00000 0.00000 0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D13 3.11875 0.00000 0.00000 -0.00000 -0.00000 3.11875 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 -0.00000 0.00000 -0.00000 -0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D17 3.13467 -0.00000 0.00000 -0.00000 -0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D19 0.01826 -0.00000 0.00000 0.00000 0.00000 0.01826 D20 -0.84110 -0.00000 0.00000 0.00000 0.00000 -0.84110 D21 -2.99360 -0.00000 0.00000 0.00000 0.00000 -2.99360 D22 1.21646 -0.00000 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-0.00001 -0.00001 -2.58405 D41 2.44632 0.00000 0.00000 -0.00001 -0.00001 2.44631 D42 -0.10411 0.00000 0.00000 -0.00001 -0.00001 -0.10412 D43 0.07995 -0.00000 0.00000 0.00001 0.00001 0.07995 D44 2.67474 -0.00000 0.00000 0.00000 0.00000 2.67475 D45 -2.39599 -0.00000 0.00000 0.00001 0.00001 -2.39598 D46 0.19881 -0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88748 0.00000 0.00000 0.00000 0.00000 -2.88748 D48 0.27080 0.00000 0.00000 0.00000 0.00000 0.27080 D49 -0.26608 0.00000 0.00000 0.00000 0.00000 -0.26608 D50 2.89220 -0.00000 0.00000 0.00000 0.00000 2.89220 D51 2.29320 0.00000 0.00000 0.00000 0.00000 2.29320 D52 -0.83170 0.00000 0.00000 0.00000 0.00000 -0.83170 D53 0.04287 -0.00000 0.00000 -0.00001 -0.00001 0.04287 D54 3.07869 -0.00000 0.00000 -0.00000 -0.00000 3.07869 D55 -2.52965 -0.00000 0.00000 -0.00001 -0.00001 -2.52965 D56 0.50617 -0.00000 0.00000 -0.00000 -0.00000 0.50617 D57 1.20082 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D58 -2.04655 -0.00000 0.00000 -0.00001 -0.00001 -2.04656 D59 -0.22920 -0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 -0.00000 0.00000 -0.00000 -0.00000 -2.56899 D61 2.28200 -0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69896 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 -0.00000 0.00000 0.00000 0.00000 2.78065 D74 -0.25188 0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06326 -0.00000 0.00000 -0.00006 -0.00006 -0.06332 D76 3.06193 -0.00000 0.00000 -0.00005 -0.00005 3.06188 D77 1.27094 -0.00000 0.00000 -0.00005 -0.00005 1.27088 D78 -1.88705 -0.00000 0.00000 -0.00005 -0.00005 -1.88710 D79 -2.67955 -0.00000 0.00000 -0.00005 -0.00005 -2.67960 D80 0.44564 -0.00000 0.00000 -0.00005 -0.00005 0.44560 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 -0.00000 -0.00000 -3.12180 D84 0.00988 0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95348 -0.00000 0.00000 -0.00005 -0.00005 -2.95353 D86 0.18851 -0.00000 0.00000 -0.00005 -0.00005 0.18847 D87 0.19845 -0.00000 0.00000 -0.00005 -0.00005 0.19840 D88 -2.94274 -0.00000 0.00000 -0.00005 -0.00005 -2.94279 D89 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02158 -0.00000 0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12042 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-4.039477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707994 5.250791 7.303167 2 9 0 -1.091596 8.017374 3.885048 3 9 0 3.926281 9.708399 4.030386 4 8 0 3.114456 5.636647 4.849360 5 1 0 3.289085 5.419102 3.912031 6 7 0 5.231393 7.470084 0.931327 7 7 0 4.367689 6.040630 2.442264 8 7 0 4.965584 7.083346 3.067027 9 7 0 2.060494 7.508368 8.471421 10 7 0 -0.517282 9.401895 15.385967 11 6 0 4.551067 6.321897 1.164642 12 6 0 5.469516 7.922571 2.151319 13 6 0 4.957396 7.164401 4.517688 14 6 0 3.556723 6.923854 5.050526 15 6 0 2.444182 8.031705 4.946853 16 6 0 1.085410 7.559503 4.605670 17 6 0 0.142466 8.435538 4.209577 18 6 0 0.383017 9.854959 4.363818 19 6 0 1.671972 10.260652 4.334205 20 6 0 2.684632 9.396679 4.460432 21 6 0 3.107237 7.546359 6.302337 22 6 0 2.326208 6.878755 7.363689 23 6 0 1.051628 5.472488 8.871389 24 6 0 1.337705 6.723972 9.342313 25 6 0 0.940410 7.282709 10.649336 26 6 0 0.404698 6.470892 11.657024 27 6 0 0.025934 7.010887 12.875440 28 6 0 0.185303 8.382404 13.105156 29 6 0 0.725985 9.203129 12.109404 30 6 0 1.099151 8.652037 10.893606 31 6 0 -0.203231 8.946339 14.366587 32 1 0 4.181161 5.675176 0.382465 33 1 0 5.988395 8.832258 2.413397 34 1 0 0.853055 6.506284 4.692597 35 1 0 -0.451650 10.488699 4.658355 36 1 0 3.749250 8.320881 6.709077 37 1 0 0.490775 4.681482 9.347139 38 1 0 0.289683 5.404156 11.500291 39 1 0 -0.386606 6.375193 13.650447 40 1 0 0.850023 10.264888 12.289582 41 1 0 1.518317 9.281348 10.117811 42 1 0 5.348569 8.135759 4.806513 43 1 0 5.602518 6.381511 4.924318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212985 0.000000 3 F 5.958369 5.297148 0.000000 4 O 2.854504 4.928349 4.231895 0.000000 5 H 3.745394 5.093340 4.337983 0.977960 0.000000 6 N 7.611830 7.000299 4.039497 4.816005 4.106543 7 N 5.596982 5.982720 4.021132 2.743703 1.926111 8 N 5.649339 6.183121 2.983138 2.948953 2.508862 9 N 2.566267 5.588342 5.295667 4.211116 5.163575 10 N 9.354954 11.598184 12.197887 11.763788 12.728012 11 C 6.849220 6.489599 4.480093 4.013797 3.155279 12 C 6.915851 6.786972 3.016893 4.248668 3.757891 13 C 4.688221 6.141506 2.787935 2.416706 2.489207 14 C 3.360258 4.915383 2.988469 1.375852 1.905801 15 C 3.718557 3.691797 2.418229 2.488990 2.934350 16 C 3.604753 2.338439 3.608221 2.806027 3.149387 17 C 4.707843 1.342792 3.996191 4.132291 4.369053 18 C 5.620827 2.404251 3.561935 5.048828 5.322234 19 C 5.823636 3.587666 2.340769 4.871095 5.121904 20 C 5.120874 4.061212 1.350482 3.804452 4.060447 21 C 2.868653 4.867786 3.241452 2.399623 3.204973 22 C 1.742446 5.007872 4.655967 2.913077 3.869323 23 C 1.714434 5.994451 7.045700 4.523154 5.440982 24 C 2.542733 6.111966 6.619977 4.952347 5.915956 25 C 3.989326 7.101012 7.655711 6.409034 7.374320 26 C 4.705667 8.064373 9.002700 7.374486 8.331319 27 C 6.080912 9.115318 10.036148 8.708930 9.670813 28 C 6.766732 9.315262 9.904779 9.180266 10.145352 29 C 6.299621 8.505859 8.704466 8.434027 9.385375 30 C 4.983012 7.370349 7.497490 7.048896 7.999379 31 C 8.197667 10.560057 11.156642 10.608426 11.573046 32 H 7.361575 6.749515 5.444188 4.592657 3.649550 33 H 7.420148 7.277092 2.763076 4.940179 4.602371 34 H 3.020308 2.591755 4.487402 2.427916 2.779477 35 H 6.252580 2.667392 4.491046 6.024616 6.344360 36 H 3.734316 5.612579 3.021909 3.326653 4.056543 37 H 2.446131 6.592913 8.083345 5.293964 6.157517 38 H 4.432942 8.168767 9.356860 7.229680 8.159554 39 H 6.777875 9.927577 11.056982 9.500633 10.452825 40 H 7.123315 8.913888 8.831046 9.050148 9.980683 41 H 4.919713 6.874344 6.560290 6.602126 7.520922 42 H 5.273529 6.506830 2.257979 3.352410 3.524457 43 H 4.701571 6.969023 3.831066 2.598248 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179798 6.620283 6.150420 0.000000 10 N 15.675325 14.237293 13.681878 7.618486 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408460 12 C 1.322811 2.200085 1.340435 7.192821 14.600892 13 C 3.609779 2.432694 1.452947 4.913488 12.373277 14 C 4.480032 2.870676 2.438154 3.779270 11.382424 15 C 4.920205 3.733260 3.284904 3.583807 10.937221 16 C 5.540575 4.214340 4.201178 3.987158 11.053408 17 C 6.129943 5.168316 5.137733 4.764639 11.237474 18 C 6.401279 5.841155 5.510302 5.019245 11.068134 19 C 5.660065 5.353029 4.748568 4.984232 11.299192 20 C 4.759448 4.262482 3.534944 4.476974 11.385061 21 C 5.776297 4.330834 3.759663 2.408742 9.954521 22 C 7.082730 5.393564 5.046729 1.301571 8.877422 23 C 9.192683 7.256218 7.183629 2.307075 7.767976 24 C 9.298504 7.566931 7.257401 1.377009 6.865712 25 C 10.624847 8.980259 8.586804 2.459437 5.389943 26 C 11.804066 10.040032 9.744991 3.737123 4.831753 27 C 13.037236 11.342108 10.982275 4.876711 3.509238 28 C 13.209750 11.690746 11.193868 5.074622 2.595205 29 C 12.175860 10.803565 10.209420 4.229426 3.510141 30 C 10.849859 9.430163 8.869354 2.845899 4.832852 31 C 14.567796 13.096791 12.564531 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560902 16.157627 33 H 2.150605 3.228112 2.128866 7.340350 14.523633 34 H 5.852000 4.199225 4.459638 4.091649 11.162910 35 H 7.436380 6.922601 6.593571 5.452770 10.782723 36 H 6.025198 4.877265 4.034290 2.572533 9.729353 37 H 10.053639 8.034616 8.076675 3.349953 7.730843 38 H 11.848694 9.954049 9.787935 4.091153 5.633081 39 H 13.947642 12.179435 11.880918 5.839067 3.491422 40 H 12.490689 11.277767 10.588465 4.862304 3.493119 41 H 10.072691 8.805407 8.150363 2.479519 5.649042 42 H 3.933691 3.307774 2.068832 4.963528 12.162901 43 H 4.155323 2.793134 2.085136 5.137867 12.490828 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056003 3.614085 1.517783 0.000000 15 C 4.654839 4.120626 2.693073 1.573477 0.000000 16 C 5.038166 5.037464 3.893087 2.590239 1.478392 17 C 5.759762 5.733848 4.989416 3.827471 2.450419 18 C 6.331658 5.873818 5.309211 4.374398 2.812933 19 C 5.817999 4.965174 4.518235 3.898670 2.437182 20 C 4.878534 3.906478 3.186189 2.687680 1.468869 21 C 5.475387 4.790913 2.598837 1.468531 1.585099 22 C 6.609710 6.175656 3.886447 2.620482 2.680356 23 C 8.506557 8.407138 6.088703 4.793846 4.887819 24 C 8.795548 8.379671 6.047574 4.835642 4.717470 25 C 10.194088 9.650830 7.331255 6.190360 5.944800 26 C 11.282937 10.868219 8.495772 7.333912 7.184847 27 C 12.573556 12.061116 9.705406 8.585065 8.351795 28 C 12.879498 12.170493 9.899547 8.852735 8.472511 29 C 11.946571 11.104250 8.927228 7.939517 7.458322 30 C 10.582911 9.801009 7.599438 6.570226 6.128441 31 C 14.275237 13.507069 11.260914 10.247765 9.827346 32 H 1.080222 3.136796 4.463228 4.872362 5.422542 33 H 3.150749 1.079561 2.876238 4.063186 4.429529 34 H 5.114270 5.456708 4.160448 2.759040 2.218837 35 H 7.388873 6.923181 6.350474 5.378566 3.808660 36 H 5.948076 4.887855 2.756674 2.177050 2.211845 37 H 9.280635 9.331256 7.031301 5.734907 5.865348 38 H 11.217276 10.980726 8.581536 7.387997 7.381966 39 H 13.426794 12.996864 10.610773 9.476789 9.301072 40 H 12.369689 11.384662 9.321260 8.419779 7.838630 41 H 9.905309 8.995734 6.904354 5.948971 5.399781 42 H 4.146002 2.666483 1.086265 2.176917 2.909637 43 H 3.904391 3.175229 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440045 2.729345 2.348784 1.337110 0.000000 21 C 2.639439 3.736329 4.063111 3.647043 2.644787 22 C 3.099946 4.140136 4.651130 4.587268 3.859704 23 C 4.749013 5.598101 6.322285 6.625510 6.125563 24 C 4.816383 5.541032 5.958181 6.140113 5.726285 25 C 6.051738 6.590617 6.814316 7.020272 6.768584 26 C 7.167289 7.706690 8.040102 8.342179 8.096251 27 C 8.355391 8.782960 8.981312 9.285640 9.141829 28 C 8.586537 8.895841 8.866708 9.092172 9.055753 29 C 7.690039 7.958452 7.780528 7.903604 7.898135 30 C 6.382159 6.755617 6.678173 6.778016 6.667381 31 C 9.942806 10.175720 10.061046 10.290407 10.328333 32 H 5.565054 6.211074 6.909968 6.552776 5.720053 33 H 5.519532 6.128501 6.022485 4.935719 3.927311 34 H 1.082042 2.111933 3.397448 3.859320 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478514 4.389708 4.380087 3.703756 2.710564 37 H 5.578362 6.372504 7.184008 7.592883 7.136246 38 H 7.267358 7.897180 8.411160 8.766360 8.440121 39 H 9.239990 9.677550 9.946988 10.301791 10.149792 40 H 8.149664 8.314665 7.950087 7.997727 8.087965 41 H 5.791014 6.124997 5.892908 5.867942 5.777502 42 H 4.306615 5.248781 5.273361 4.272659 2.967533 43 H 4.679045 5.877248 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612342 2.217216 1.367415 0.000000 25 C 4.864263 3.588746 2.539758 1.475920 0.000000 26 C 6.093687 4.721364 3.029042 2.508474 1.400524 27 C 7.279206 5.973953 4.410346 3.779689 2.421919 28 C 7.450840 6.309428 5.209887 4.270529 2.794739 29 C 6.491323 5.521344 4.950603 3.765264 2.421939 30 C 5.131733 4.136485 3.768442 2.486132 1.399973 31 C 8.829001 7.727454 6.621141 5.705850 4.230074 32 H 6.300756 7.323042 9.049690 9.458546 10.885554 33 H 5.007840 6.460122 8.795759 8.607187 9.783351 34 H 2.958776 3.073052 4.309347 4.679972 6.007763 35 H 4.901604 5.297831 6.721002 6.270121 6.935997 36 H 1.085128 2.129153 4.479520 3.911470 4.949043 37 H 4.931958 3.482944 1.080086 2.211126 2.943514 38 H 6.288590 4.840801 2.737947 2.738089 2.162529 39 H 8.220298 6.865585 5.071765 4.653484 3.404588 40 H 6.952160 6.157065 5.889974 4.632744 3.404698 41 H 4.482487 3.743037 4.034697 2.678468 2.147337 42 H 2.758342 4.153778 6.486905 6.217206 7.368728 43 H 3.079323 4.114850 6.092314 6.150170 7.437960 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916817 13.233460 13.607456 12.724221 11.350973 33 H 11.054337 12.178780 12.173412 11.038254 9.790359 34 H 6.978935 8.240005 8.645049 7.892917 6.566379 35 H 8.115261 8.935532 8.728725 7.652296 6.682564 36 H 6.252253 7.321420 7.322249 6.251561 4.964169 37 H 2.923178 4.253365 5.283260 5.303840 4.304299 38 H 1.084307 2.131240 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872060 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871268 3.392530 2.144843 1.083324 42 H 8.610642 9.731565 9.776893 8.708604 7.441559 43 H 8.506154 9.732150 10.013786 9.130583 7.814602 31 32 33 34 35 31 C 0.000000 32 H 15.015960 0.000000 33 H 13.462094 4.166288 0.000000 34 H 10.032731 5.508563 6.080841 0.000000 35 H 9.833124 7.931972 7.018391 4.190829 0.000000 36 H 8.640067 6.871123 4.871154 3.968236 5.152907 37 H 6.623104 9.745346 9.773922 5.012576 7.523073 38 H 4.583196 11.782322 11.260499 6.919304 8.556531 39 H 2.675308 14.049693 13.151011 9.044171 9.888523 40 H 2.676166 13.188684 11.224720 8.475925 7.744680 41 H 4.596526 10.717844 8.918591 6.129967 5.928247 42 H 11.084878 5.195144 2.573226 4.783076 6.261055 43 H 11.377236 4.811195 3.529843 4.756749 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590267 2.280078 0.000000 39 H 8.311054 4.707114 2.454273 0.000000 40 H 6.582303 6.321508 4.956177 4.302434 0.000000 41 H 4.185573 4.775829 4.295744 4.955198 2.475997 42 H 2.492357 7.493162 8.823868 10.686767 8.987015 43 H 3.221975 6.970033 8.510279 10.583712 9.587176 41 42 43 41 H 0.000000 42 H 6.647788 0.000000 43 H 7.215408 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252920 0.0642909 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3133910126 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2792600653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000006 -0.000017 0.000009 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1231. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2588 833. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1311. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2430 2005. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 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 0.000001757 -0.000000325 0.000000149 2 9 -0.000000128 -0.000002466 -0.000000193 3 9 -0.000001341 0.000001153 -0.000000098 4 8 0.000001592 0.000000790 0.000000098 5 1 0.000001750 0.000000649 0.000000197 6 7 0.000000291 0.000001997 0.000000308 7 7 0.000001421 0.000001249 0.000000074 8 7 0.000000477 0.000001959 0.000000201 9 7 -0.000000058 0.000000013 -0.000000167 10 7 -0.000001715 -0.000001504 -0.000000169 11 6 0.000001141 0.000001318 0.000000181 12 6 0.000000177 0.000002178 0.000000073 13 6 0.000000425 0.000001993 0.000000200 14 6 0.000000165 0.000000351 0.000000153 15 6 -0.000000039 0.000000475 0.000000141 16 6 0.000000062 -0.000000885 -0.000000060 17 6 -0.000000489 -0.000001783 -0.000000152 18 6 -0.000001370 -0.000001177 -0.000000176 19 6 -0.000001920 -0.000000640 -0.000000152 20 6 -0.000001279 0.000000216 -0.000000089 21 6 0.000000383 0.000000759 -0.000000134 22 6 0.000000319 0.000000212 0.000000062 23 6 0.000001458 -0.000000737 0.000000046 24 6 0.000000430 -0.000000515 0.000000031 25 6 0.000000043 -0.000000717 -0.000000036 26 6 0.000000558 -0.000001052 -0.000000021 27 6 0.000000156 -0.000001206 -0.000000041 28 6 -0.000000876 -0.000001111 -0.000000066 29 6 -0.000001458 -0.000000776 -0.000000176 30 6 -0.000000977 -0.000000511 -0.000000078 31 6 -0.000001378 -0.000001363 -0.000000333 32 1 0.000001700 0.000001114 0.000000203 33 1 -0.000000671 0.000002524 0.000000157 34 1 0.000000900 -0.000001066 -0.000000007 35 1 -0.000001989 -0.000002022 -0.000000272 36 1 -0.000000481 0.000001053 0.000000112 37 1 0.000001959 -0.000001074 0.000000091 38 1 0.000001390 -0.000001130 0.000000027 39 1 0.000000578 -0.000001509 -0.000000065 40 1 -0.000002235 -0.000000676 -0.000000224 41 1 -0.000001418 -0.000000303 -0.000000136 42 1 -0.000000288 0.000002171 0.000000122 43 1 0.000000981 0.000002375 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002524 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000063 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= 2.46D-11 DEPred=-4.04D-11 R=-6.08D-01 Trust test=-6.08D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.03695908D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42913 0.57087 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 -0.00000 0.00000 3.29274 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 -0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 -0.00000 0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 -0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 0.00000 2.05059 R34 2.58404 -0.00000 -0.00000 0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78909 0.00000 -0.00000 0.00000 -0.00000 2.78909 R37 2.64661 0.00000 -0.00000 0.00000 -0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 -0.00000 0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 -0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 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-0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 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 0.000034 0.000004 NO Predicted change in Energy=-4.425161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708028 5.250775 7.303178 2 9 0 -1.091593 8.017415 3.885094 3 9 0 3.926301 9.708393 4.030389 4 8 0 3.114446 5.636645 4.849350 5 1 0 3.289072 5.419101 3.912020 6 7 0 5.231372 7.470081 0.931314 7 7 0 4.367677 6.040621 2.442251 8 7 0 4.965576 7.083335 3.067014 9 7 0 2.060500 7.508364 8.471418 10 7 0 -0.517329 9.401904 15.385942 11 6 0 4.551046 6.321893 1.164629 12 6 0 5.469503 7.922563 2.151307 13 6 0 4.957398 7.164384 4.517676 14 6 0 3.556726 6.923845 5.050521 15 6 0 2.444196 8.031709 4.946865 16 6 0 1.085415 7.559521 4.605694 17 6 0 0.142476 8.435566 4.209613 18 6 0 0.383041 9.854985 4.363857 19 6 0 1.672000 10.260666 4.334233 20 6 0 2.684653 9.396683 4.460447 21 6 0 3.107257 7.546348 6.302340 22 6 0 2.326225 6.878746 7.363692 23 6 0 1.051655 5.472475 8.871396 24 6 0 1.337716 6.723966 9.342313 25 6 0 0.940409 7.282707 10.649331 26 6 0 0.404733 6.470884 11.657033 27 6 0 0.025957 7.010882 12.875444 28 6 0 0.185277 8.382408 13.105140 29 6 0 0.725924 9.203139 12.109373 30 6 0 1.099102 8.652044 10.893580 31 6 0 -0.203268 8.946347 14.366565 32 1 0 4.181134 5.675175 0.382452 33 1 0 5.988386 8.832248 2.413385 34 1 0 0.853052 6.506305 4.692619 35 1 0 -0.451617 10.488731 4.658405 36 1 0 3.749281 8.320860 6.709081 37 1 0 0.490807 4.681467 9.347150 38 1 0 0.289758 5.404141 11.500315 39 1 0 -0.386553 6.375184 13.650463 40 1 0 0.849924 10.264906 12.289536 41 1 0 1.518242 9.281359 10.117774 42 1 0 5.348580 8.135738 4.806502 43 1 0 5.602516 6.381487 4.924299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213010 0.000000 3 F 5.958376 5.297148 0.000000 4 O 2.854502 4.928349 4.231895 0.000000 5 H 3.745395 5.093348 4.337983 0.977960 0.000000 6 N 7.611828 7.000306 4.039494 4.816001 4.106538 7 N 5.596981 5.982737 4.021137 2.743704 1.926109 8 N 5.649335 6.183127 2.983138 2.948951 2.508859 9 N 2.566267 5.588308 5.295666 4.211117 5.163576 10 N 9.354953 11.598107 12.197884 11.763789 12.728012 11 C 6.849221 6.489614 4.480096 4.013795 3.155276 12 C 6.915846 6.786973 3.016888 4.248665 3.757887 13 C 4.688212 6.141508 2.787936 2.416706 2.489205 14 C 3.360255 4.915383 2.988471 1.375851 1.905801 15 C 3.718568 3.691797 2.418230 2.488991 2.934355 16 C 3.604771 2.338439 3.608221 2.806027 3.149394 17 C 4.707865 1.342792 3.996191 4.132291 4.369061 18 C 5.620849 2.404251 3.561935 5.048828 5.322240 19 C 5.823653 3.587666 2.340769 4.871095 5.121907 20 C 5.120886 4.061212 1.350482 3.804452 4.060450 21 C 2.868653 4.867784 3.241456 2.399624 3.204975 22 C 1.742446 5.007863 4.655970 2.913078 3.869325 23 C 1.714434 5.994450 7.045704 4.523153 5.440983 24 C 2.542733 6.111938 6.619979 4.952348 5.915956 25 C 3.989326 7.100966 7.655710 6.409035 7.374320 26 C 4.705666 8.064353 9.002700 7.374486 8.331320 27 C 6.080911 9.115284 10.036147 8.708931 9.670814 28 C 6.766731 9.315195 9.904777 9.180267 10.145352 29 C 6.299620 8.505767 8.704463 8.434029 9.385374 30 C 4.983011 7.370263 7.497488 7.048898 7.999379 31 C 8.197666 10.559984 11.156639 10.608427 11.573046 32 H 7.361577 6.749536 5.444192 4.592656 3.649548 33 H 7.420141 7.277086 2.763064 4.940176 4.602366 34 H 3.020324 2.591755 4.487402 2.427916 2.779486 35 H 6.252605 2.667393 4.491046 6.024616 6.344367 36 H 3.734312 5.612579 3.021916 3.326653 4.056543 37 H 2.446131 6.592919 8.083350 5.293964 6.157518 38 H 4.432941 8.168777 9.356860 7.229679 8.159554 39 H 6.777875 9.927559 11.056981 9.500633 10.452827 40 H 7.123314 8.913772 8.831042 9.050150 9.980683 41 H 4.919712 6.874233 6.560287 6.602128 7.520921 42 H 5.273521 6.506829 2.257980 3.352411 3.524456 43 H 4.701555 6.969025 3.831067 2.598249 2.702391 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179796 6.620286 6.150423 0.000000 10 N 15.675323 14.237297 13.681886 7.618486 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408459 12 C 1.322811 2.200085 1.340435 7.192821 14.600897 13 C 3.609779 2.432694 1.452947 4.913494 12.373292 14 C 4.480031 2.870679 2.438154 3.779271 11.382426 15 C 4.920206 3.733270 3.284907 3.583795 10.937202 16 C 5.540580 4.214354 4.201183 3.987133 11.053366 17 C 6.129948 5.168331 5.137739 4.764609 11.237415 18 C 6.401283 5.841170 5.510306 5.019218 11.068075 19 C 5.660066 5.353041 4.748571 4.984214 11.299154 20 C 4.759449 4.262492 3.534947 4.476964 11.385041 21 C 5.776297 4.330838 3.759663 2.408743 9.954523 22 C 7.082728 5.393566 5.046729 1.301571 8.877422 23 C 9.192680 7.256218 7.183627 2.307075 7.767975 24 C 9.298502 7.566933 7.257402 1.377009 6.865712 25 C 10.624845 8.980262 8.586807 2.459437 5.389943 26 C 11.804062 10.040033 9.744989 3.737121 4.831753 27 C 13.037233 11.342109 10.982276 4.876709 3.509237 28 C 13.209748 11.690749 11.193874 5.074622 2.595205 29 C 12.175859 10.803570 10.209430 4.229429 3.510141 30 C 10.849859 9.430168 8.869363 2.845902 4.832852 31 C 14.567794 13.096795 12.564538 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560902 16.157623 33 H 2.150605 3.228113 2.128866 7.340349 14.523638 34 H 5.852005 4.199239 4.459643 4.091623 11.162867 35 H 7.436385 6.922616 6.593575 5.452741 10.782650 36 H 6.025198 4.877267 4.034289 2.572540 9.729365 37 H 10.053637 8.034616 8.076672 3.349953 7.730839 38 H 11.848689 9.954047 9.787928 4.091149 5.633081 39 H 13.947639 12.179436 11.880916 5.839064 3.491421 40 H 12.490689 11.277773 10.588479 4.862308 3.493120 41 H 10.072691 8.805413 8.150376 2.479524 5.649042 42 H 3.933691 3.307774 2.068832 4.963535 12.162919 43 H 4.155324 2.793131 2.085135 5.137878 12.490853 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056005 3.614083 1.517783 0.000000 15 C 4.654846 4.120625 2.693073 1.573478 0.000000 16 C 5.038178 5.037464 3.893088 2.590238 1.478392 17 C 5.759776 5.733848 4.989417 3.827471 2.450419 18 C 6.331671 5.873818 5.309212 4.374399 2.812933 19 C 5.818008 4.965171 4.518235 3.898671 2.437181 20 C 4.878541 3.906475 3.186190 2.687681 1.468869 21 C 5.475389 4.790911 2.598835 1.468531 1.585099 22 C 6.609711 6.175655 3.886447 2.620482 2.680353 23 C 8.506556 8.407135 6.088700 4.793845 4.887821 24 C 8.795547 8.379670 6.047577 4.835642 4.717462 25 C 10.194088 9.650830 7.331262 6.190361 5.944787 26 C 11.282936 10.868215 8.495771 7.333910 7.184841 27 C 12.573556 12.061114 9.705409 8.585064 8.351785 28 C 12.879497 12.170495 9.899558 8.852737 8.472493 29 C 11.946570 11.104256 8.927248 7.939521 7.458298 30 C 10.582910 9.801015 7.599456 6.570230 6.128418 31 C 14.275236 13.507072 11.260927 10.247767 9.827327 32 H 1.080222 3.136796 4.463228 4.872364 5.422552 33 H 3.150749 1.079561 2.876238 4.063183 4.429523 34 H 5.114282 5.456710 4.160449 2.759038 2.218837 35 H 7.388886 6.923180 6.350474 5.378567 3.808660 36 H 5.948078 4.887853 2.756672 2.177050 2.211845 37 H 9.280634 9.331253 7.031297 5.734905 5.865352 38 H 11.217274 10.980718 8.581525 7.387992 7.381966 39 H 13.426793 12.996860 10.610771 9.476786 9.301066 40 H 12.369688 11.384672 9.321286 8.419785 7.838601 41 H 9.905308 8.995743 6.904381 5.948978 5.399751 42 H 4.146002 2.666483 1.086265 2.176917 2.909635 43 H 3.904390 3.175231 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348784 1.337110 0.000000 21 C 2.639436 3.736328 4.063111 3.647044 2.644789 22 C 3.099938 4.140129 4.651126 4.587266 3.859704 23 C 4.749012 5.598102 6.322290 6.625515 6.125567 24 C 4.816364 5.541009 5.958163 6.140102 5.726279 25 C 6.051710 6.590580 6.814283 7.020251 6.768572 26 C 7.167276 7.706674 8.040088 8.342170 8.096245 27 C 8.355371 8.782934 8.981288 9.285624 9.141820 28 C 8.586499 8.895789 8.866657 9.092139 9.055736 29 C 7.689987 7.958378 7.780455 7.903557 7.898110 30 C 6.382108 6.755547 6.678105 6.777972 6.667358 31 C 9.942766 10.175663 10.060991 10.290371 10.328314 32 H 5.565070 6.211093 6.909986 6.552790 5.720063 33 H 5.519526 6.128495 6.022476 4.935709 3.927302 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478513 4.389708 4.380089 3.703761 2.710569 37 H 5.578365 6.372510 7.184017 7.592892 7.136252 38 H 7.267361 7.897188 8.411168 8.766365 8.440122 39 H 9.239978 9.677536 9.946976 10.301783 10.149786 40 H 8.149600 8.314573 7.949993 7.997666 8.087934 41 H 5.790948 6.124905 5.892816 5.867880 5.777470 42 H 4.306614 5.248781 5.273360 4.272657 2.967532 43 H 4.679046 5.877249 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093685 4.721362 3.029043 2.508473 1.400524 27 C 7.279205 5.973952 4.410346 3.779689 2.421918 28 C 7.450842 6.309428 5.209885 4.270528 2.794739 29 C 6.491327 5.521345 4.950600 3.765264 2.421938 30 C 5.131738 4.136487 3.768440 2.486132 1.399974 31 C 8.829003 7.727454 6.621140 5.705849 4.230074 32 H 6.300760 7.323044 9.049691 9.458546 10.885553 33 H 5.007836 6.460119 8.795755 8.607185 9.783351 34 H 2.958772 3.073041 4.309342 4.679950 6.007732 35 H 4.901604 5.297827 6.721007 6.270100 6.935958 36 H 1.085128 2.129154 4.479519 3.911474 4.949050 37 H 4.931959 3.482944 1.080086 2.211126 2.943512 38 H 6.288584 4.840796 2.737950 2.738088 2.162529 39 H 8.220295 6.865583 5.071766 4.653484 3.404588 40 H 6.952166 6.157067 5.889972 4.632744 3.404698 41 H 4.482495 3.743041 4.034694 2.678468 2.147337 42 H 2.758341 4.153779 6.486902 6.217211 7.368737 43 H 3.079321 4.114850 6.092308 6.150176 7.437972 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916817 13.233459 13.607452 12.724216 11.350968 33 H 11.054332 12.178777 12.173416 11.038263 9.790367 34 H 6.978919 8.239982 8.645010 7.892865 6.566327 35 H 8.115246 8.935504 8.728663 7.652206 6.682481 36 H 6.252251 7.321422 7.322259 6.251580 4.964188 37 H 2.923180 4.253366 5.283257 5.303835 4.304294 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610641 9.731569 9.776908 8.708628 7.441583 43 H 8.506154 9.732156 10.013806 9.130616 7.814633 31 32 33 34 35 31 C 0.000000 32 H 15.015957 0.000000 33 H 13.462099 4.166288 0.000000 34 H 10.032689 5.508579 6.080837 0.000000 35 H 9.833056 7.931991 7.018382 4.190829 0.000000 36 H 8.640077 6.871126 4.871151 3.968233 5.152909 37 H 6.623101 9.745346 9.773917 5.012575 7.523084 38 H 4.583196 11.782324 11.260488 6.919306 8.556543 39 H 2.675308 14.049694 13.151005 9.044158 9.888509 40 H 2.676166 13.188678 11.224734 8.475862 7.744563 41 H 4.596526 10.717837 8.918604 6.129903 5.928135 42 H 11.084895 5.195144 2.573226 4.783074 6.261054 43 H 11.377259 4.811193 3.529847 4.756750 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590256 2.280088 0.000000 39 H 8.311051 4.707116 2.454273 0.000000 40 H 6.582329 6.321502 4.956177 4.302434 0.000000 41 H 4.185604 4.775823 4.295743 4.955198 2.475997 42 H 2.492355 7.493159 8.823856 10.686765 8.987049 43 H 3.221970 6.970025 8.510264 10.583711 9.587219 41 42 43 41 H 0.000000 42 H 6.647822 0.000000 43 H 7.215451 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252928 0.0642911 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3138907095 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2797597497 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000008 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3245. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2144 1833. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3245. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3249 241. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001662 -0.000000328 0.000000101 2 9 -0.000000170 -0.000002488 -0.000000181 3 9 -0.000001257 0.000001172 -0.000000084 4 8 0.000001528 0.000000643 0.000000126 5 1 0.000001727 0.000000647 0.000000171 6 7 0.000000391 0.000001955 0.000000155 7 7 0.000001350 0.000001344 0.000000171 8 7 0.000000530 0.000001889 0.000000155 9 7 0.000000003 0.000000002 -0.000000016 10 7 -0.000001724 -0.000001513 -0.000000232 11 6 0.000001171 0.000001389 0.000000206 12 6 0.000000046 0.000002112 0.000000171 13 6 0.000000428 0.000001931 0.000000164 14 6 0.000000449 0.000000791 0.000000077 15 6 -0.000000206 0.000000064 0.000000055 16 6 0.000000150 -0.000000885 -0.000000033 17 6 -0.000000437 -0.000001635 -0.000000158 18 6 -0.000001534 -0.000001342 -0.000000187 19 6 -0.000001911 -0.000000445 -0.000000176 20 6 -0.000001209 0.000000180 -0.000000018 21 6 0.000000114 0.000000676 0.000000002 22 6 0.000000447 0.000000171 0.000000074 23 6 0.000001435 -0.000000717 0.000000044 24 6 0.000000487 -0.000000469 -0.000000001 25 6 0.000000031 -0.000000711 -0.000000035 26 6 0.000000586 -0.000001044 -0.000000041 27 6 0.000000125 -0.000001238 -0.000000083 28 6 -0.000000881 -0.000001095 -0.000000130 29 6 -0.000001430 -0.000000769 -0.000000132 30 6 -0.000000975 -0.000000571 -0.000000124 31 6 -0.000001363 -0.000001324 -0.000000178 32 1 0.000001707 0.000001126 0.000000193 33 1 -0.000000681 0.000002523 0.000000130 34 1 0.000000900 -0.000001024 -0.000000014 35 1 -0.000001946 -0.000002020 -0.000000278 36 1 -0.000000493 0.000001131 0.000000067 37 1 0.000001963 -0.000001078 0.000000063 38 1 0.000001326 -0.000001112 0.000000009 39 1 0.000000519 -0.000001504 -0.000000069 40 1 -0.000002181 -0.000000681 -0.000000199 41 1 -0.000001368 -0.000000303 -0.000000122 42 1 -0.000000291 0.000002181 0.000000130 43 1 0.000000981 0.000002370 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002523 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000021 Search for a local minimum. Step number 214 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 5.91D-12 DEPred=-4.43D-11 R=-1.34D-01 Trust test=-1.34D-01 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-4.86352674D-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= 1.88685462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78909 -0.00000 0.00000 0.00000 0.00000 2.78909 R37 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 -0.00000 0.00000 0.00000 0.00000 2.64389 R44 2.71239 0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27741 A8 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87611 0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 -0.00000 0.00000 0.00000 0.00000 2.00622 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00736 A24 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A26 2.02658 -0.00000 0.00000 0.00000 0.00000 2.02658 A27 2.16561 0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A30 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 -0.00000 -0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 -0.00000 0.00000 -0.00000 -0.00000 2.07570 A36 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 -0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 -0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 -0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 -0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 -0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12272 -0.00000 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2.44632 0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10411 0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07995 -0.00000 0.00000 -0.00000 -0.00000 0.07995 D44 2.67474 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 -0.00000 0.00000 -0.00000 -0.00000 -2.39598 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88748 -0.00000 0.00000 -0.00000 -0.00000 -2.88748 D48 0.27081 -0.00000 0.00000 -0.00000 -0.00000 0.27080 D49 -0.26608 -0.00000 0.00000 -0.00000 -0.00000 -0.26608 D50 2.89221 -0.00000 0.00000 -0.00000 -0.00000 2.89220 D51 2.29320 -0.00000 0.00000 -0.00000 -0.00000 2.29320 D52 -0.83170 -0.00000 0.00000 -0.00000 -0.00000 -0.83170 D53 0.04287 -0.00000 0.00000 0.00000 0.00000 0.04287 D54 3.07868 -0.00000 0.00000 0.00000 0.00000 3.07869 D55 -2.52965 0.00000 0.00000 0.00000 0.00000 -2.52965 D56 0.50617 -0.00000 0.00000 0.00000 0.00000 0.50617 D57 1.20081 0.00000 0.00000 0.00000 0.00000 1.20081 D58 -2.04656 0.00000 0.00000 0.00000 0.00000 -2.04656 D59 -0.22920 -0.00000 0.00000 0.00000 0.00000 -0.22920 D60 -2.56899 -0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02779 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48988 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69896 D73 2.78065 -0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06329 0.00000 0.00000 -0.00000 -0.00000 -0.06329 D76 3.06191 0.00000 0.00000 -0.00000 -0.00000 3.06191 D77 1.27091 -0.00000 0.00000 -0.00000 -0.00000 1.27091 D78 -1.88708 0.00000 0.00000 -0.00000 -0.00000 -1.88708 D79 -2.67957 -0.00000 0.00000 -0.00000 -0.00000 -2.67958 D80 0.44562 -0.00000 0.00000 -0.00000 -0.00000 0.44562 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12179 0.00000 0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95350 -0.00000 0.00000 -0.00000 -0.00000 -2.95351 D86 0.18849 -0.00000 0.00000 -0.00000 -0.00000 0.18849 D87 0.19842 -0.00000 0.00000 -0.00000 -0.00000 0.19842 D88 -2.94277 -0.00000 0.00000 -0.00000 -0.00000 -2.94277 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02158 -0.00000 0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12042 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.473843D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708028 5.250776 7.303178 2 9 0 -1.091596 8.017410 3.885100 3 9 0 3.926296 9.708392 4.030382 4 8 0 3.114448 5.636645 4.849350 5 1 0 3.289073 5.419101 3.912020 6 7 0 5.231375 7.470081 0.931313 7 7 0 4.367677 6.040624 2.442250 8 7 0 4.965577 7.083336 3.067013 9 7 0 2.060502 7.508364 8.471418 10 7 0 -0.517331 9.401906 15.385940 11 6 0 4.551047 6.321895 1.164629 12 6 0 5.469506 7.922563 2.151306 13 6 0 4.957398 7.164386 4.517675 14 6 0 3.556727 6.923846 5.050521 15 6 0 2.444195 8.031708 4.946865 16 6 0 1.085415 7.559519 4.605695 17 6 0 0.142474 8.435563 4.209616 18 6 0 0.383038 9.854982 4.363862 19 6 0 1.671996 10.260663 4.334235 20 6 0 2.684650 9.396682 4.460445 21 6 0 3.107257 7.546348 6.302340 22 6 0 2.326226 6.878746 7.363692 23 6 0 1.051654 5.472475 8.871396 24 6 0 1.337717 6.723966 9.342313 25 6 0 0.940410 7.282707 10.649331 26 6 0 0.404727 6.470886 11.657031 27 6 0 0.025951 7.010884 12.875441 28 6 0 0.185277 8.382409 13.105139 29 6 0 0.725931 9.203138 12.109374 30 6 0 1.099109 8.652043 10.893582 31 6 0 -0.203269 8.946348 14.366564 32 1 0 4.181135 5.675177 0.382451 33 1 0 5.988390 8.832248 2.413384 34 1 0 0.853053 6.506302 4.692620 35 1 0 -0.451620 10.488727 4.658414 36 1 0 3.749281 8.320861 6.709080 37 1 0 0.490805 4.681468 9.347149 38 1 0 0.289747 5.404143 11.500311 39 1 0 -0.386565 6.375187 13.650458 40 1 0 0.849936 10.264904 12.289539 41 1 0 1.518254 9.281357 10.117777 42 1 0 5.348579 8.135741 4.806501 43 1 0 5.602518 6.381490 4.924299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213004 0.000000 3 F 5.958377 5.297147 0.000000 4 O 2.854502 4.928350 4.231895 0.000000 5 H 3.745396 5.093348 4.337981 0.977960 0.000000 6 N 7.611830 7.000313 4.039492 4.816003 4.106540 7 N 5.596982 5.982738 4.021133 2.743704 1.926110 8 N 5.649336 6.183130 2.983136 2.948952 2.508860 9 N 2.566267 5.588306 5.295670 4.211118 5.163576 10 N 9.354953 11.598100 12.197887 11.763789 12.728012 11 C 6.849222 6.489619 4.480092 4.013796 3.155277 12 C 6.915848 6.786980 3.016888 4.248666 3.757888 13 C 4.688213 6.141509 2.787937 2.416706 2.489206 14 C 3.360255 4.915383 2.988472 1.375851 1.905801 15 C 3.718566 3.691797 2.418230 2.488991 2.934354 16 C 3.604768 2.338439 3.608220 2.806027 3.149394 17 C 4.707860 1.342792 3.996190 4.132292 4.369061 18 C 5.620844 2.404252 3.561935 5.048829 5.322241 19 C 5.823649 3.587665 2.340769 4.871094 5.121907 20 C 5.120884 4.061213 1.350482 3.804452 4.060449 21 C 2.868653 4.867783 3.241458 2.399624 3.204975 22 C 1.742446 5.007860 4.655972 2.913078 3.869325 23 C 1.714434 5.994444 7.045706 4.523154 5.440983 24 C 2.542733 6.111933 6.619981 4.952348 5.915956 25 C 3.989326 7.100961 7.655714 6.409036 7.374320 26 C 4.705666 8.064343 9.002703 7.374487 8.331320 27 C 6.080911 9.115275 10.036150 8.708931 9.670814 28 C 6.766731 9.315189 9.904780 9.180268 10.145353 29 C 6.299620 8.505765 8.704467 8.434029 9.385374 30 C 4.983011 7.370262 7.497491 7.048898 7.999379 31 C 8.197666 10.559977 11.156642 10.608428 11.573046 32 H 7.361578 6.749541 5.444187 4.592656 3.649549 33 H 7.420143 7.277094 2.763067 4.940177 4.602368 34 H 3.020322 2.591755 4.487401 2.427916 2.779485 35 H 6.252598 2.667393 4.491046 6.024616 6.344367 36 H 3.734312 5.612578 3.021920 3.326653 4.056543 37 H 2.446131 6.592911 8.083352 5.293964 6.157518 38 H 4.432941 8.168764 9.356863 7.229680 8.159555 39 H 6.777875 9.927547 11.056984 9.500634 10.452827 40 H 7.123314 8.913774 8.831046 9.050150 9.980682 41 H 4.919712 6.874237 6.560290 6.602128 7.520920 42 H 5.273522 6.506830 2.257982 3.352411 3.524456 43 H 4.701556 6.969026 3.831068 2.598250 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179797 6.620286 6.150423 0.000000 10 N 15.675325 14.237297 13.681886 7.618486 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408460 12 C 1.322811 2.200085 1.340435 7.192822 14.600898 13 C 3.609778 2.432694 1.452947 4.913493 12.373292 14 C 4.480032 2.870679 2.438154 3.779271 11.382426 15 C 4.920208 3.733268 3.284907 3.583795 10.937201 16 C 5.540584 4.214354 4.201184 3.987133 11.053365 17 C 6.129955 5.168332 5.137741 4.764608 11.237410 18 C 6.401290 5.841170 5.510309 5.019215 11.068069 19 C 5.660071 5.353040 4.748572 4.984212 11.299150 20 C 4.759451 4.262490 3.534947 4.476965 11.385041 21 C 5.776298 4.330837 3.759663 2.408743 9.954523 22 C 7.082730 5.393566 5.046729 1.301571 8.877422 23 C 9.192682 7.256218 7.183628 2.307075 7.767975 24 C 9.298504 7.566933 7.257403 1.377009 6.865712 25 C 10.624846 8.980261 8.586807 2.459437 5.389943 26 C 11.804064 10.040033 9.744991 3.737121 4.831753 27 C 13.037234 11.342110 10.982277 4.876710 3.509237 28 C 13.209749 11.690749 11.193874 5.074622 2.595204 29 C 12.175860 10.803569 10.209430 4.229428 3.510141 30 C 10.849859 9.430167 8.869362 2.845901 4.832852 31 C 14.567796 13.096794 12.564538 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560902 16.157623 33 H 2.150605 3.228113 2.128866 7.340351 14.523640 34 H 5.852008 4.199238 4.459643 4.091623 11.162866 35 H 7.436392 6.922617 6.593577 5.452736 10.782640 36 H 6.025198 4.877267 4.034289 2.572540 9.729365 37 H 10.053639 8.034616 8.076673 3.349953 7.730839 38 H 11.848692 9.954048 9.787930 4.091150 5.633080 39 H 13.947641 12.179436 11.880918 5.839065 3.491421 40 H 12.490690 11.277772 10.588477 4.862307 3.493120 41 H 10.072691 8.805412 8.150374 2.479523 5.649042 42 H 3.933690 3.307774 2.068831 4.963534 12.162919 43 H 4.155323 2.793132 2.085135 5.137877 12.490853 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614085 1.517783 0.000000 15 C 4.654847 4.120627 2.693073 1.573477 0.000000 16 C 5.038180 5.037468 3.893088 2.590238 1.478392 17 C 5.759780 5.733855 4.989418 3.827471 2.450420 18 C 6.331675 5.873824 5.309213 4.374399 2.812933 19 C 5.818010 4.965177 4.518235 3.898670 2.437181 20 C 4.878541 3.906479 3.186189 2.687681 1.468870 21 C 5.475389 4.790912 2.598835 1.468531 1.585099 22 C 6.609712 6.175656 3.886447 2.620482 2.680353 23 C 8.506557 8.407137 6.088701 4.793845 4.887820 24 C 8.795548 8.379672 6.047578 4.835642 4.717462 25 C 10.194088 9.650832 7.331262 6.190361 5.944787 26 C 11.282937 10.868218 8.495773 7.333911 7.184839 27 C 12.573557 12.061116 9.705410 8.585064 8.351784 28 C 12.879497 12.170497 9.899559 8.852737 8.472493 29 C 11.946570 11.104256 8.927246 7.939521 7.458299 30 C 10.582911 9.801015 7.599455 6.570229 6.128419 31 C 14.275236 13.507073 11.260927 10.247767 9.827327 32 H 1.080222 3.136797 4.463228 4.872364 5.422552 33 H 3.150749 1.079561 2.876238 4.063185 4.429527 34 H 5.114283 5.456713 4.160449 2.759038 2.218837 35 H 7.388890 6.923187 6.350474 5.378566 3.808660 36 H 5.948078 4.887854 2.756671 2.177050 2.211845 37 H 9.280635 9.331254 7.031298 5.734906 5.865350 38 H 11.217276 10.980721 8.581529 7.387993 7.381964 39 H 13.426794 12.996863 10.610774 9.476788 9.301064 40 H 12.369688 11.384672 9.321284 8.419785 7.838603 41 H 9.905308 8.995742 6.904377 5.948976 5.399752 42 H 4.146002 2.666483 1.086265 2.176917 2.909634 43 H 3.904390 3.175230 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337110 0.000000 21 C 2.639436 3.736327 4.063110 3.647042 2.644789 22 C 3.099937 4.140127 4.651123 4.587264 3.859704 23 C 4.749009 5.598096 6.322284 6.625510 6.125566 24 C 4.816363 5.541005 5.958158 6.140099 5.726279 25 C 6.051709 6.590576 6.814277 7.020247 6.768572 26 C 7.167272 7.706667 8.040080 8.342165 8.096244 27 C 8.355367 8.782926 8.981279 9.285619 9.141819 28 C 8.586498 8.895784 8.866651 9.092135 9.055735 29 C 7.689988 7.958377 7.780452 7.903555 7.898111 30 C 6.382109 6.755547 6.678103 6.777971 6.667359 31 C 9.942764 10.175658 10.060984 10.290367 10.328313 32 H 5.565071 6.211096 6.909989 6.552790 5.720062 33 H 5.519532 6.128503 6.022485 4.935717 3.927307 34 H 1.082042 2.111933 3.397448 3.859318 3.429716 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478513 4.389708 4.380088 3.703759 2.710569 37 H 5.578361 6.372503 7.184010 7.592887 7.136250 38 H 7.267355 7.897178 8.411157 8.766358 8.440120 39 H 9.239973 9.677527 9.946966 10.301777 10.149785 40 H 8.149602 8.314574 7.949993 7.997666 8.087935 41 H 5.790952 6.124908 5.892818 5.867882 5.777472 42 H 4.306614 5.248781 5.273360 4.272657 2.967532 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093686 4.721363 3.029043 2.508473 1.400524 27 C 7.279205 5.973952 4.410346 3.779689 2.421918 28 C 7.450842 6.309428 5.209885 4.270528 2.794739 29 C 6.491327 5.521345 4.950601 3.765264 2.421938 30 C 5.131737 4.136487 3.768440 2.486132 1.399974 31 C 8.829003 7.727454 6.621140 5.705849 4.230074 32 H 6.300760 7.323045 9.049691 9.458547 10.885553 33 H 5.007838 6.460121 8.795757 8.607187 9.783353 34 H 2.958772 3.073041 4.309340 4.679949 6.007732 35 H 4.901601 5.297823 6.720999 6.270093 6.935949 36 H 1.085128 2.129154 4.479520 3.911474 4.949050 37 H 4.931959 3.482944 1.080086 2.211126 2.943512 38 H 6.288586 4.840797 2.737950 2.738088 2.162529 39 H 8.220296 6.865584 5.071765 4.653484 3.404588 40 H 6.952165 6.157067 5.889972 4.632744 3.404698 41 H 4.482494 3.743040 4.034695 2.678468 2.147337 42 H 2.758340 4.153779 6.486903 6.217211 7.368737 43 H 3.079320 4.114850 6.092310 6.150176 7.437973 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916818 13.233460 13.607453 12.724216 11.350969 33 H 11.054335 12.178780 12.173417 11.038264 9.790368 34 H 6.978916 8.239980 8.645009 7.892866 6.566330 35 H 8.115233 8.935491 8.728653 7.652201 6.682476 36 H 6.252253 7.321423 7.322259 6.251579 4.964187 37 H 2.923180 4.253365 5.283257 5.303836 4.304295 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610643 9.731570 9.776907 8.708626 7.441580 43 H 8.506157 9.732158 10.013806 9.130614 7.814630 31 32 33 34 35 31 C 0.000000 32 H 15.015957 0.000000 33 H 13.462101 4.166288 0.000000 34 H 10.032688 5.508580 6.080841 0.000000 35 H 9.833045 7.931994 7.018391 4.190829 0.000000 36 H 8.640078 6.871126 4.871153 3.968233 5.152906 37 H 6.623101 9.745347 9.773919 5.012572 7.523075 38 H 4.583196 11.782324 11.260492 6.919301 8.556528 39 H 2.675308 14.049694 13.151009 9.044154 9.888493 40 H 2.676166 13.188678 11.224734 8.475865 7.744561 41 H 4.596526 10.717838 8.918604 6.129907 5.928136 42 H 11.084895 5.195144 2.573226 4.783074 6.261053 43 H 11.377259 4.811194 3.529844 4.756750 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590259 2.280086 0.000000 39 H 8.311053 4.707115 2.454273 0.000000 40 H 6.582327 6.321503 4.956177 4.302434 0.000000 41 H 4.185601 4.775824 4.295744 4.955198 2.475997 42 H 2.492354 7.493160 8.823860 10.686768 8.987045 43 H 3.221970 6.970027 8.510269 10.583715 9.587215 41 42 43 41 H 0.000000 42 H 6.647818 0.000000 43 H 7.215446 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252929 0.0642911 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3139373473 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2798063870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1742. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1803 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2233 212. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001684 -0.000000340 0.000000091 2 9 -0.000000186 -0.000002517 -0.000000210 3 9 -0.000001240 0.000001176 -0.000000028 4 8 0.000001539 0.000000668 0.000000136 5 1 0.000001734 0.000000640 0.000000159 6 7 0.000000382 0.000001940 0.000000169 7 7 0.000001403 0.000001302 0.000000170 8 7 0.000000602 0.000001871 0.000000199 9 7 -0.000000099 0.000000017 -0.000000074 10 7 -0.000001734 -0.000001490 -0.000000178 11 6 0.000001163 0.000001421 0.000000193 12 6 -0.000000050 0.000002138 0.000000124 13 6 0.000000390 0.000001910 0.000000170 14 6 0.000000456 0.000000786 0.000000140 15 6 -0.000000219 0.000000145 -0.000000029 16 6 0.000000132 -0.000000876 -0.000000027 17 6 -0.000000395 -0.000001539 -0.000000115 18 6 -0.000001462 -0.000001459 -0.000000216 19 6 -0.000001871 -0.000000402 -0.000000174 20 6 -0.000001345 0.000000146 0.000000004 21 6 0.000000176 0.000000634 0.000000005 22 6 0.000000443 0.000000153 0.000000093 23 6 0.000001480 -0.000000717 0.000000022 24 6 0.000000517 -0.000000443 -0.000000012 25 6 0.000000016 -0.000000687 -0.000000033 26 6 0.000000594 -0.000001033 -0.000000014 27 6 0.000000179 -0.000001112 -0.000000023 28 6 -0.000000900 -0.000001094 -0.000000071 29 6 -0.000001528 -0.000000828 -0.000000073 30 6 -0.000000997 -0.000000557 -0.000000112 31 6 -0.000001305 -0.000001417 -0.000000374 32 1 0.000001709 0.000001126 0.000000190 33 1 -0.000000689 0.000002538 0.000000135 34 1 0.000000887 -0.000001045 -0.000000007 35 1 -0.000001957 -0.000002005 -0.000000310 36 1 -0.000000511 0.000001119 0.000000056 37 1 0.000001978 -0.000001093 0.000000074 38 1 0.000001397 -0.000001141 0.000000029 39 1 0.000000594 -0.000001508 -0.000000060 40 1 -0.000002242 -0.000000683 -0.000000231 41 1 -0.000001418 -0.000000296 -0.000000156 42 1 -0.000000289 0.000002196 0.000000134 43 1 0.000000984 0.000002359 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002538 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000073 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 Trust test= 0.00D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.38087461D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 -0.00000 0.00000 0.00001 0.00001 2.97345 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79375 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78909 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27741 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11505 A25 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A26 2.02658 0.00000 0.00000 -0.00001 -0.00001 2.02658 A27 2.16561 -0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 -0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07602 0.00000 0.00000 -0.00000 -0.00000 2.07602 A30 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09353 A31 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 0.00000 0.00000 -0.00000 -0.00000 2.08256 A33 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A34 2.10833 -0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 -0.00000 0.00000 -0.00000 -0.00000 2.07570 A36 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A37 2.03795 0.00000 0.00000 0.00000 0.00000 2.03796 A38 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 -0.00000 0.00000 -0.00000 -0.00000 2.16806 A40 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A41 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 -0.00000 0.00000 -0.00000 -0.00000 2.11427 A43 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A44 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00001 -0.00001 2.13129 A47 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24875 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.12271 D5 -0.84999 0.00000 0.00000 0.00003 0.00003 -0.84996 D6 1.68291 -0.00000 0.00000 0.00002 0.00002 1.68293 D7 2.90549 0.00000 0.00000 0.00002 0.00002 2.90552 D8 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D9 3.13431 0.00000 0.00000 0.00000 0.00000 3.13432 D10 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00711 D11 -3.13171 0.00000 0.00000 0.00000 0.00000 -3.13171 D12 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D13 3.11875 -0.00000 0.00000 -0.00001 -0.00001 3.11875 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13679 0.00000 0.00000 -0.00000 -0.00000 -3.13679 D16 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00428 D17 3.13467 -0.00000 0.00000 -0.00000 -0.00000 3.13467 D18 -3.12069 0.00000 0.00000 0.00001 0.00001 -3.12068 D19 0.01826 0.00000 0.00000 0.00001 0.00001 0.01826 D20 -0.84110 -0.00000 0.00000 -0.00003 -0.00003 -0.84113 D21 -2.99360 -0.00000 0.00000 -0.00003 -0.00003 -2.99363 D22 1.21646 -0.00000 0.00000 -0.00003 -0.00003 1.21643 D23 2.27305 -0.00000 0.00000 -0.00004 -0.00004 2.27302 D24 0.12056 -0.00000 0.00000 -0.00004 -0.00004 0.12052 D25 -1.95257 -0.00000 0.00000 -0.00004 -0.00004 -1.95261 D26 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D27 -3.13095 0.00000 0.00000 0.00001 0.00001 -3.13094 D28 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D29 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D30 1.17441 -0.00000 0.00000 -0.00001 -0.00001 1.17440 D31 -1.31616 -0.00000 0.00000 -0.00001 -0.00001 -1.31616 D32 -2.62172 0.00000 0.00000 -0.00000 -0.00000 -2.62173 D33 -2.99869 -0.00000 0.00000 -0.00001 -0.00001 -2.99869 D34 0.79394 -0.00000 0.00000 -0.00000 -0.00000 0.79393 D35 -0.51163 0.00000 0.00000 -0.00000 -0.00000 -0.51163 D36 -0.90097 0.00000 0.00000 -0.00001 -0.00001 -0.90097 D37 2.89166 -0.00000 0.00000 -0.00000 -0.00000 2.89165 D38 1.58609 0.00000 0.00000 -0.00000 -0.00000 1.58608 D39 -0.03362 -0.00000 0.00000 0.00000 0.00000 -0.03361 D40 -2.58405 -0.00000 0.00000 0.00001 0.00001 -2.58404 D41 2.44632 -0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10411 -0.00000 0.00000 0.00001 0.00001 -0.10411 D43 0.07995 0.00000 0.00000 -0.00001 -0.00001 0.07994 D44 2.67474 0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 0.00000 0.00000 -0.00000 -0.00000 0.19880 D47 -2.88748 0.00000 0.00000 0.00002 0.00002 -2.88746 D48 0.27080 0.00000 0.00000 0.00001 0.00001 0.27082 D49 -0.26608 0.00000 0.00000 0.00001 0.00001 -0.26606 D50 2.89220 0.00000 0.00000 0.00001 0.00001 2.89222 D51 2.29320 0.00000 0.00000 0.00002 0.00002 2.29322 D52 -0.83170 -0.00000 0.00000 0.00002 0.00002 -0.83168 D53 0.04287 -0.00000 0.00000 -0.00002 -0.00002 0.04285 D54 3.07869 -0.00000 0.00000 -0.00002 -0.00002 3.07867 D55 -2.52965 -0.00000 0.00000 -0.00002 -0.00002 -2.52967 D56 0.50617 -0.00000 0.00000 -0.00001 -0.00001 0.50615 D57 1.20081 -0.00000 0.00000 -0.00003 -0.00003 1.20079 D58 -2.04656 -0.00000 0.00000 -0.00002 -0.00002 -2.04658 D59 -0.22920 0.00000 0.00000 -0.00001 -0.00001 -0.22921 D60 -2.56898 0.00000 0.00000 -0.00001 -0.00001 -2.56899 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 0.00000 0.00000 -0.00001 -0.00001 0.47430 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00001 -0.00001 -2.47650 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25569 D72 2.69896 0.00000 0.00000 0.00001 0.00001 2.69896 D73 2.78065 0.00000 0.00000 0.00001 0.00001 2.78066 D74 -0.25188 -0.00000 0.00000 0.00001 0.00001 -0.25187 D75 -0.06329 0.00000 0.00000 0.00007 0.00007 -0.06322 D76 3.06191 -0.00000 0.00000 0.00006 0.00006 3.06196 D77 1.27091 0.00000 0.00000 0.00007 0.00007 1.27098 D78 -1.88708 0.00000 0.00000 0.00006 0.00006 -1.88702 D79 -2.67958 0.00000 0.00000 0.00006 0.00006 -2.67951 D80 0.44562 0.00000 0.00000 0.00005 0.00005 0.44567 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D82 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 0.00001 0.00001 -3.12179 D84 0.00988 0.00000 0.00000 0.00001 0.00001 0.00988 D85 -2.95351 0.00000 0.00000 0.00007 0.00007 -2.95343 D86 0.18849 0.00000 0.00000 0.00007 0.00007 0.18856 D87 0.19842 0.00000 0.00000 0.00007 0.00007 0.19849 D88 -2.94277 0.00000 0.00000 0.00007 0.00007 -2.94270 D89 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12042 0.00000 0.00000 0.00001 0.00001 -3.12041 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00001 -0.00001 3.12465 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000431 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-7.306749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708091 5.250742 7.303201 2 9 0 -1.091575 8.017503 3.885157 3 9 0 3.926358 9.708387 4.030434 4 8 0 3.114422 5.636641 4.849330 5 1 0 3.289049 5.419099 3.912000 6 7 0 5.231308 7.470081 0.931291 7 7 0 4.367658 6.040597 2.442230 8 7 0 4.965559 7.083310 3.066992 9 7 0 2.060508 7.508354 8.471414 10 7 0 -0.517414 9.401922 15.385896 11 6 0 4.550998 6.321884 1.164607 12 6 0 5.469458 7.922553 2.151283 13 6 0 4.957401 7.164346 4.517654 14 6 0 3.556732 6.923827 5.050517 15 6 0 2.444223 8.031721 4.946893 16 6 0 1.085430 7.559563 4.605737 17 6 0 0.142505 8.435628 4.209665 18 6 0 0.383100 9.855041 4.363910 19 6 0 1.672066 10.260700 4.334281 20 6 0 2.684702 9.396695 4.460487 21 6 0 3.107295 7.546322 6.302349 22 6 0 2.326256 6.878725 7.363699 23 6 0 1.051704 5.472448 8.871413 24 6 0 1.337734 6.723952 9.342314 25 6 0 0.940405 7.282700 10.649321 26 6 0 0.404814 6.470865 11.657058 27 6 0 0.026017 7.010870 12.875459 28 6 0 0.185229 8.382415 13.105110 29 6 0 0.725791 9.203160 12.109308 30 6 0 1.098992 8.652058 10.893526 31 6 0 -0.203338 8.946360 14.366526 32 1 0 4.181079 5.675170 0.382430 33 1 0 5.988335 8.832242 2.413360 34 1 0 0.853045 6.506351 4.692663 35 1 0 -0.451545 10.488803 4.658461 36 1 0 3.749344 8.320813 6.709092 37 1 0 0.490865 4.681438 9.347173 38 1 0 0.289928 5.404107 11.500375 39 1 0 -0.386425 6.375162 13.650507 40 1 0 0.849708 10.264942 12.289437 41 1 0 1.518068 9.281383 10.117693 42 1 0 5.348607 8.135688 4.806486 43 1 0 5.602510 6.381431 4.924260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213073 0.000000 3 F 5.958382 5.297155 0.000000 4 O 2.854500 4.928341 4.231896 0.000000 5 H 3.745400 5.093358 4.337993 0.977961 0.000000 6 N 7.611818 7.000275 4.039504 4.815988 4.106523 7 N 5.596982 5.982761 4.021172 2.743704 1.926105 8 N 5.649325 6.183121 2.983150 2.948947 2.508849 9 N 2.566268 5.588257 5.295644 4.211120 5.163580 10 N 9.354952 11.597986 12.197851 11.763792 12.728014 11 C 6.849219 6.489619 4.480127 4.013787 3.155266 12 C 6.915831 6.786935 3.016880 4.248652 3.757871 13 C 4.688195 6.141502 2.787935 2.416705 2.489197 14 C 3.360250 4.915379 2.988472 1.375850 1.905802 15 C 3.718592 3.691796 2.418229 2.488994 2.934371 16 C 3.604813 2.338439 3.608225 2.806025 3.149412 17 C 4.707922 1.342792 3.996195 4.132286 4.369072 18 C 5.620908 2.404251 3.561936 5.048826 5.322250 19 C 5.823698 3.587668 2.340769 4.871096 5.121919 20 C 5.120910 4.061213 1.350483 3.804453 4.060461 21 C 2.868652 4.867786 3.241448 2.399624 3.204978 22 C 1.742446 5.007858 4.655961 2.913079 3.869329 23 C 1.714434 5.994472 7.045700 4.523153 5.440986 24 C 2.542733 6.111905 6.619962 4.952349 5.915960 25 C 3.989325 7.100901 7.655687 6.409037 7.374323 26 C 4.705667 8.064349 9.002679 7.374488 8.331323 27 C 6.080911 9.115254 10.036122 8.708932 9.670818 28 C 6.766730 9.315092 9.904746 9.180270 10.145354 29 C 6.299618 8.505602 8.704430 8.434032 9.385375 30 C 4.983009 7.370108 7.497457 7.048900 7.999380 31 C 8.197665 10.559869 11.156607 10.608430 11.573048 32 H 7.361581 6.749556 5.444231 4.592650 3.649541 33 H 7.420120 7.277027 2.763025 4.940161 4.602349 34 H 3.020359 2.591755 4.487408 2.427914 2.779509 35 H 6.252676 2.667389 4.491046 6.024618 6.344379 36 H 3.734303 5.612585 3.021905 3.326653 4.056543 37 H 2.446133 6.592956 8.083350 5.293964 6.157522 38 H 4.432942 8.168840 9.356841 7.229678 8.159558 39 H 6.777876 9.927567 11.056957 9.500635 10.452831 40 H 7.123312 8.913557 8.831006 9.050154 9.980683 41 H 4.919709 6.874019 6.560253 6.602131 7.520920 42 H 5.273505 6.506824 2.257971 3.352410 3.524449 43 H 4.701523 6.969020 3.831063 2.598251 2.702380 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354646 0.000000 9 N 8.179786 6.620296 6.150427 0.000000 10 N 15.675313 14.237308 13.681898 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408455 12 C 1.322811 2.200085 1.340435 7.192813 14.600896 13 C 3.609778 2.432693 1.452946 4.913507 12.373320 14 C 4.480025 2.870689 2.438154 3.779272 11.382429 15 C 4.920198 3.733299 3.284912 3.583768 10.937162 16 C 5.540566 4.214385 4.201185 3.987087 11.053290 17 C 6.129921 5.168357 5.137734 4.764565 11.237320 18 C 6.401252 5.841194 5.510301 5.019186 11.067991 19 C 5.660044 5.353068 4.748570 4.984192 11.299094 20 C 4.759440 4.262522 3.534951 4.476939 11.384996 21 C 5.776289 4.330848 3.759662 2.408744 9.954526 22 C 7.082719 5.393574 5.046728 1.301570 8.877422 23 C 9.192669 7.256221 7.183623 2.307075 7.767972 24 C 9.298491 7.566939 7.257404 1.377009 6.865711 25 C 10.624833 8.980269 8.586812 2.459437 5.389942 26 C 11.804049 10.040036 9.744984 3.737116 4.831752 27 C 13.037220 11.342114 10.982274 4.876706 3.509236 28 C 13.209737 11.690759 11.193884 5.074623 2.595204 29 C 12.175850 10.803583 10.209450 4.229434 3.510141 30 C 10.849849 9.430181 8.869382 2.845909 4.832852 31 C 14.567783 13.096805 12.564549 6.476511 1.159869 32 H 2.150799 2.100267 3.131316 8.560902 16.157614 33 H 2.150605 3.228113 2.128866 7.340335 14.523636 34 H 5.851999 4.199272 4.459648 4.091568 11.162782 35 H 7.436349 6.922639 6.593570 5.452715 10.782556 36 H 6.025193 4.877275 4.034289 2.572554 9.729386 37 H 10.053626 8.034617 8.076666 3.349953 7.730833 38 H 11.848672 9.954044 9.787911 4.091138 5.633081 39 H 13.947625 12.179438 11.880909 5.839059 3.491420 40 H 12.490682 11.277790 10.588508 4.862316 3.493120 41 H 10.072683 8.805429 8.150404 2.479537 5.649043 42 H 3.933692 3.307775 2.068832 4.963551 12.162955 43 H 4.155328 2.793116 2.085134 5.137902 12.490904 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056007 3.614074 1.517783 0.000000 15 C 4.654861 4.120607 2.693075 1.573481 0.000000 16 C 5.038193 5.037441 3.893086 2.590236 1.478391 17 C 5.759783 5.733813 4.989413 3.827469 2.450419 18 C 6.331675 5.873778 5.309210 4.374401 2.812933 19 C 5.818019 4.965138 4.518236 3.898676 2.437184 20 C 4.878560 3.906454 3.186191 2.687684 1.468868 21 C 5.475392 4.790899 2.598834 1.468529 1.585099 22 C 6.609712 6.175644 3.886448 2.620481 2.680348 23 C 8.506553 8.407123 6.088695 4.793841 4.887826 24 C 8.795545 8.379661 6.047584 4.835641 4.717446 25 C 10.194084 9.650823 7.331276 6.190361 5.944761 26 C 11.282932 10.868200 8.495767 7.333904 7.184829 27 C 12.573552 12.061102 9.705412 8.585060 8.351767 28 C 12.879493 12.170492 9.899582 8.852739 8.472458 29 C 11.946566 11.104260 8.927290 7.939529 7.458248 30 C 10.582907 9.801018 7.599497 6.570238 6.128369 31 C 14.275231 13.507070 11.260954 10.247770 9.827289 32 H 1.080222 3.136797 4.463227 4.872369 5.422576 33 H 3.150749 1.079561 2.876240 4.063168 4.429487 34 H 5.114300 5.456694 4.160448 2.759034 2.218836 35 H 7.388888 6.923139 6.350475 5.378573 3.808663 36 H 5.948082 4.887845 2.756669 2.177049 2.211845 37 H 9.280631 9.331240 7.031289 5.734902 5.865361 38 H 11.217269 10.980693 8.581500 7.387979 7.381969 39 H 13.426789 12.996843 10.610763 9.476780 9.301056 40 H 12.369684 11.384684 9.321344 8.419798 7.838539 41 H 9.905303 8.995754 6.904440 5.948991 5.399683 42 H 4.146004 2.666484 1.086265 2.176918 2.909634 43 H 3.904383 3.175242 1.092908 2.120222 3.563530 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777403 2.384528 1.351618 0.000000 20 C 2.440046 2.729346 2.348783 1.337110 0.000000 21 C 2.639433 3.736331 4.063123 3.647056 2.644791 22 C 3.099927 4.140127 4.651134 4.587275 3.859702 23 C 4.749019 5.598122 6.322320 6.625539 6.125574 24 C 4.816333 5.540983 5.958150 6.140094 5.726265 25 C 6.051661 6.590528 6.814244 7.020224 6.768546 26 C 7.167261 7.706671 8.040095 8.342173 8.096234 27 C 8.355341 8.782910 8.981274 9.285613 9.141801 28 C 8.586431 8.895707 8.866587 9.092089 9.055696 29 C 7.689885 7.958247 7.780333 7.903473 7.898054 30 C 6.382007 6.755421 6.677990 6.777893 6.667305 31 C 9.942692 10.175573 10.060911 10.290314 10.328271 32 H 5.565097 6.211114 6.910004 6.552813 5.720091 33 H 5.519484 6.128437 6.022410 4.935646 3.927254 34 H 1.082042 2.111934 3.397448 3.859322 3.429717 35 H 3.308401 2.183996 1.088598 2.160289 3.326851 36 H 3.478512 4.389716 4.380106 3.703778 2.710573 37 H 5.578380 6.372542 7.184058 7.592923 7.136264 38 H 7.267383 7.897235 8.411221 8.766397 8.440126 39 H 9.239969 9.677541 9.946990 10.301789 10.149776 40 H 8.149472 8.314400 7.949825 7.997549 8.087862 41 H 5.790811 6.124726 5.892644 5.867762 5.777396 42 H 4.306611 5.248776 5.273358 4.272657 2.967531 43 H 4.679045 5.877246 6.294616 5.553844 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423901 0.000000 24 C 3.612343 2.217215 1.367415 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093679 4.721358 3.029047 2.508473 1.400524 27 C 7.279201 5.973948 4.410348 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491336 5.521348 4.950596 3.765263 2.421938 30 C 5.131748 4.136491 3.768434 2.486132 1.399973 31 C 8.829005 7.727453 6.621138 5.705849 4.230073 32 H 6.300767 7.323048 9.049691 9.458544 10.885549 33 H 5.007816 6.460102 8.795737 8.607170 9.783340 34 H 2.958762 3.073019 4.309335 4.679906 6.007672 35 H 4.901622 5.297844 6.721052 6.270096 6.935923 36 H 1.085128 2.129157 4.479517 3.911481 4.949063 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288570 4.840787 2.737959 2.738086 2.162528 39 H 8.220287 6.865578 5.071770 4.653483 3.404588 40 H 6.952180 6.157073 5.889965 4.632744 3.404698 41 H 4.482513 3.743048 4.034686 2.678467 2.147336 42 H 2.758339 4.153782 6.486898 6.217220 7.368755 43 H 3.079318 4.114852 6.092299 6.150190 7.438000 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720099 2.453977 1.435335 2.454436 3.720807 32 H 11.916818 13.233458 13.607446 12.724205 11.350958 33 H 11.054310 12.178758 12.173410 11.038268 9.790370 34 H 6.978894 8.239943 8.644932 7.892756 6.566220 35 H 8.115266 8.935500 8.728587 7.652067 6.682353 36 H 6.252244 7.321420 7.322278 6.251619 4.964229 37 H 2.923188 4.253369 5.283251 5.303825 4.304283 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157154 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610636 9.731573 9.776937 8.708681 7.441634 43 H 8.506152 9.732166 10.013850 9.130688 7.814701 31 32 33 34 35 31 C 0.000000 32 H 15.015949 0.000000 33 H 13.462095 4.166288 0.000000 34 H 10.032607 5.508610 6.080806 0.000000 35 H 9.832968 7.932005 7.018313 4.190829 0.000000 36 H 8.640098 6.871133 4.871135 3.968224 5.152935 37 H 6.623095 9.745347 9.773899 5.012578 7.523141 38 H 4.583196 11.782327 11.260453 6.919320 8.556618 39 H 2.675307 14.049695 13.150980 9.044139 9.888538 40 H 2.676166 13.188664 11.224750 8.475729 7.744364 41 H 4.596527 10.717823 8.918618 6.129763 5.927938 42 H 11.084928 5.195146 2.573226 4.783071 6.261056 43 H 11.377307 4.811183 3.529865 4.756749 7.320705 36 37 38 39 40 36 H 0.000000 37 H 5.551775 0.000000 38 H 6.590229 2.280112 0.000000 39 H 8.311040 4.707125 2.454275 0.000000 40 H 6.582383 6.321488 4.956177 4.302433 0.000000 41 H 4.185671 4.775808 4.295743 4.955198 2.475998 42 H 2.492353 7.493153 8.823827 10.686756 8.987122 43 H 3.221964 6.970011 8.510228 10.583703 9.587315 41 42 43 41 H 0.000000 42 H 6.647899 0.000000 43 H 7.215548 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252941 0.0642915 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3147158194 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2805848389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000037 0.000046 -0.000029 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2152. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3335 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2152. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1953 1830. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001704 -0.000000207 0.000000157 2 9 -0.000000170 -0.000002505 -0.000000148 3 9 -0.000001753 0.000001031 0.000000111 4 8 0.000001377 0.000000255 0.000000192 5 1 0.000001635 0.000000710 0.000000188 6 7 0.000000289 0.000001897 -0.000000051 7 7 0.000001273 0.000001557 0.000000322 8 7 0.000000345 0.000001667 -0.000000039 9 7 0.000000083 0.000000020 0.000000208 10 7 -0.000001795 -0.000001508 -0.000000302 11 6 0.000001392 0.000001476 0.000000201 12 6 0.000000117 0.000002061 0.000000353 13 6 0.000000603 0.000001784 0.000000195 14 6 0.000001029 0.000001492 0.000000036 15 6 -0.000000231 -0.000000166 0.000000005 16 6 0.000000151 -0.000000877 -0.000000141 17 6 -0.000000557 -0.000001596 -0.000000179 18 6 -0.000001665 -0.000001393 -0.000000256 19 6 -0.000001402 -0.000000733 -0.000000059 20 6 -0.000000903 0.000000584 -0.000000314 21 6 -0.000000455 0.000000662 0.000000171 22 6 0.000000777 0.000000079 -0.000000121 23 6 0.000001242 -0.000000638 0.000000160 24 6 0.000000543 -0.000000629 0.000000027 25 6 0.000000076 -0.000000698 -0.000000077 26 6 0.000000594 -0.000001062 -0.000000013 27 6 0.000000059 -0.000001499 -0.000000156 28 6 -0.000000905 -0.000001137 -0.000000249 29 6 -0.000001294 -0.000000668 -0.000000325 30 6 -0.000000969 -0.000000546 -0.000000127 31 6 -0.000001312 -0.000001229 0.000000109 32 1 0.000001683 0.000001152 0.000000217 33 1 -0.000000646 0.000002539 0.000000095 34 1 0.000000879 -0.000001122 -0.000000003 35 1 -0.000002039 -0.000001954 -0.000000204 36 1 -0.000000569 0.000001181 -0.000000033 37 1 0.000001959 -0.000001064 0.000000020 38 1 0.000001304 -0.000001092 0.000000011 39 1 0.000000505 -0.000001504 -0.000000077 40 1 -0.000002197 -0.000000643 -0.000000196 41 1 -0.000001388 -0.000000301 -0.000000051 42 1 -0.000000283 0.000002165 0.000000121 43 1 0.000000912 0.000002460 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002539 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000084 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= 1.00D-11 DEPred=-7.31D-11 R=-1.37D-01 Trust test=-1.37D-01 RLast= 2.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.03695110D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57935 0.42065 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 -0.00000 0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97345 -0.00000 -0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79375 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 -0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 -0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 -0.00000 0.00000 0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.279664D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708073 5.250754 7.303193 2 9 0 -1.091586 8.017471 3.885150 3 9 0 3.926333 9.708387 4.030404 4 8 0 3.114433 5.636642 4.849338 5 1 0 3.289055 5.419100 3.912007 6 7 0 5.231336 7.470079 0.931296 7 7 0 4.367658 6.040610 2.442235 8 7 0 4.965565 7.083319 3.066997 9 7 0 2.060510 7.508357 8.471416 10 7 0 -0.517395 9.401918 15.385907 11 6 0 4.551012 6.321889 1.164613 12 6 0 5.469482 7.922553 2.151289 13 6 0 4.957401 7.164360 4.517659 14 6 0 3.556732 6.923834 5.050517 15 6 0 2.444215 8.031715 4.946883 16 6 0 1.085424 7.559547 4.605725 17 6 0 0.142492 8.435605 4.209657 18 6 0 0.383077 9.855020 4.363904 19 6 0 1.672041 10.260685 4.334270 20 6 0 2.684684 9.396689 4.460470 21 6 0 3.107284 7.546332 6.302346 22 6 0 2.326250 6.878733 7.363697 23 6 0 1.051690 5.472458 8.871407 24 6 0 1.337732 6.723956 9.342314 25 6 0 0.940408 7.282703 10.649324 26 6 0 0.404784 6.470872 11.657047 27 6 0 0.025992 7.010875 12.875451 28 6 0 0.185243 8.382414 13.105118 29 6 0 0.725837 9.203153 12.109330 30 6 0 1.099033 8.652053 10.893545 31 6 0 -0.203321 8.946357 14.366535 32 1 0 4.181092 5.675176 0.382435 33 1 0 5.988367 8.832237 2.413367 34 1 0 0.853048 6.506333 4.692650 35 1 0 -0.451570 10.488776 4.658463 36 1 0 3.749324 8.320831 6.709087 37 1 0 0.490846 4.681449 9.347163 38 1 0 0.289866 5.404120 11.500352 39 1 0 -0.386477 6.375171 13.650487 40 1 0 0.849784 10.264930 12.289470 41 1 0 1.518134 9.281374 10.117722 42 1 0 5.348598 8.135707 4.806488 43 1 0 5.602514 6.381453 4.924271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213044 0.000000 3 F 5.958382 5.297150 0.000000 4 O 2.854499 4.928346 4.231895 0.000000 5 H 3.745396 5.093355 4.337986 0.977960 0.000000 6 N 7.611824 7.000303 4.039496 4.815996 4.106532 7 N 5.596980 5.982753 4.021149 2.743704 1.926107 8 N 5.649328 6.183129 2.983142 2.948949 2.508855 9 N 2.566267 5.588268 5.295660 4.211119 5.163577 10 N 9.354952 11.598008 12.197872 11.763790 12.728012 11 C 6.849220 6.489625 4.480106 4.013792 3.155272 12 C 6.915839 6.786965 3.016883 4.248660 3.757880 13 C 4.688201 6.141507 2.787936 2.416706 2.489202 14 C 3.360251 4.915382 2.988473 1.375851 1.905802 15 C 3.718582 3.691797 2.418230 2.488993 2.934362 16 C 3.604795 2.338439 3.608222 2.806026 3.149404 17 C 4.707896 1.342792 3.996192 4.132290 4.369068 18 C 5.620881 2.404251 3.561935 5.048828 5.322247 19 C 5.823677 3.587666 2.340769 4.871095 5.121912 20 C 5.120900 4.061213 1.350483 3.804452 4.060455 21 C 2.868653 4.867783 3.241456 2.399625 3.204977 22 C 1.742446 5.007855 4.655969 2.913078 3.869326 23 C 1.714434 5.994454 7.045706 4.523152 5.440983 24 C 2.542733 6.111906 6.619974 4.952348 5.915957 25 C 3.989325 7.100911 7.655703 6.409036 7.374320 26 C 4.705666 8.064334 9.002693 7.374486 8.331320 27 C 6.080911 9.115246 10.036139 8.708931 9.670815 28 C 6.766730 9.315110 9.904766 9.180268 10.145352 29 C 6.299618 8.505645 8.704451 8.434030 9.385374 30 C 4.983010 7.370149 7.497477 7.048899 7.999378 31 C 8.197665 10.559890 11.156627 10.608428 11.573046 32 H 7.361579 6.749554 5.444205 4.592653 3.649545 33 H 7.420131 7.277068 2.763048 4.940170 4.602359 34 H 3.020345 2.591755 4.487404 2.427916 2.779498 35 H 6.252642 2.667392 4.491046 6.024617 6.344374 36 H 3.734306 5.612580 3.021917 3.326653 4.056543 37 H 2.446132 6.592929 8.083353 5.293962 6.157518 38 H 4.432941 8.168801 9.356854 7.229677 8.159555 39 H 6.777875 9.927544 11.056973 9.500633 10.452828 40 H 7.123312 8.913618 8.831029 9.050152 9.980681 41 H 4.919710 6.874084 6.560274 6.602129 7.520919 42 H 5.273511 6.506828 2.257978 3.352411 3.524453 43 H 4.701534 6.969024 3.831066 2.598251 2.702387 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179793 6.620290 6.150426 0.000000 10 N 15.675321 14.237303 13.681896 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408457 12 C 1.322811 2.200085 1.340435 7.192820 14.600902 13 C 3.609779 2.432694 1.452947 4.913503 12.373313 14 C 4.480029 2.870683 2.438154 3.779272 11.382429 15 C 4.920205 3.733283 3.284910 3.583778 10.937175 16 C 5.540579 4.214370 4.201186 3.987102 11.053311 17 C 6.129945 5.168347 5.137740 4.764575 11.237338 18 C 6.401278 5.841184 5.510307 5.019190 11.068003 19 C 5.660062 5.353054 4.748572 4.984195 11.299106 20 C 4.759447 4.262504 3.534949 4.476950 11.385012 21 C 5.776295 4.330842 3.759663 2.408744 9.954526 22 C 7.082725 5.393570 5.046729 1.301571 8.877422 23 C 9.192676 7.256218 7.183625 2.307075 7.767972 24 C 9.298498 7.566935 7.257404 1.377009 6.865711 25 C 10.624841 8.980265 8.586811 2.459437 5.389942 26 C 11.804057 10.040033 9.744987 3.737118 4.831753 27 C 13.037228 11.342111 10.982276 4.876707 3.509237 28 C 13.209744 11.690754 11.193882 5.074623 2.595205 29 C 12.175857 10.803576 10.209444 4.229432 3.510141 30 C 10.849856 9.430174 8.869376 2.845907 4.832852 31 C 14.567791 13.096800 12.564547 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560901 16.157615 33 H 2.150605 3.228113 2.128866 7.340346 14.523646 34 H 5.852008 4.199256 4.459647 4.091588 11.162807 35 H 7.436378 6.922630 6.593576 5.452711 10.782562 36 H 6.025197 4.877271 4.034289 2.572550 9.729381 37 H 10.053632 8.034614 8.076669 3.349953 7.730834 38 H 11.848681 9.954044 9.787918 4.091142 5.633081 39 H 13.947633 12.179436 11.880913 5.839061 3.491421 40 H 12.490689 11.277782 10.588499 4.862313 3.493120 41 H 10.072690 8.805421 8.150395 2.479533 5.649043 42 H 3.933691 3.307774 2.068832 4.963546 12.162946 43 H 4.155325 2.793125 2.085135 5.137893 12.490890 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056006 3.614080 1.517783 0.000000 15 C 4.654855 4.120619 2.693073 1.573479 0.000000 16 C 5.038189 5.037459 3.893088 2.590237 1.478392 17 C 5.759786 5.733840 4.989416 3.827470 2.450419 18 C 6.331679 5.873807 5.309212 4.374400 2.812933 19 C 5.818016 4.965161 4.518235 3.898672 2.437181 20 C 4.878550 3.906468 3.186190 2.687682 1.468869 21 C 5.475391 4.790907 2.598834 1.468530 1.585098 22 C 6.609712 6.175651 3.886448 2.620481 2.680350 23 C 8.506554 8.407130 6.088697 4.793842 4.887823 24 C 8.795546 8.379668 6.047583 4.835642 4.717451 25 C 10.194085 9.650830 7.331272 6.190362 5.944770 26 C 11.282934 10.868210 8.495770 7.333907 7.184832 27 C 12.573553 12.061111 9.705413 8.585062 8.351772 28 C 12.879494 12.170498 9.899576 8.852739 8.472469 29 C 11.946567 11.104264 8.927277 7.939527 7.458266 30 C 10.582908 9.801022 7.599483 6.570235 6.128386 31 C 14.275233 13.507076 11.260947 10.247770 9.827302 32 H 1.080222 3.136797 4.463228 4.872367 5.422564 33 H 3.150749 1.079561 2.876239 4.063178 4.429510 34 H 5.114294 5.456707 4.160449 2.759036 2.218837 35 H 7.388894 6.923169 6.350475 5.378568 3.808661 36 H 5.948081 4.887851 2.756670 2.177050 2.211845 37 H 9.280632 9.331247 7.031293 5.734903 5.865356 38 H 11.217271 10.980706 8.581511 7.387984 7.381966 39 H 13.426791 12.996854 10.610768 9.476783 9.301058 40 H 12.369685 11.384685 9.321325 8.419794 7.838561 41 H 9.905305 8.995755 6.904420 5.948987 5.399708 42 H 4.146003 2.666483 1.086265 2.176918 2.909633 43 H 3.904387 3.175235 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639434 3.736328 4.063115 3.647048 2.644790 22 C 3.099930 4.140123 4.651125 4.587268 3.859703 23 C 4.749012 5.598106 6.322300 6.625524 6.125571 24 C 4.816341 5.540984 5.958145 6.140091 5.726271 25 C 6.051674 6.590536 6.814245 7.020226 6.768556 26 C 7.167261 7.706659 8.040079 8.342163 8.096238 27 C 8.355346 8.782905 8.981264 9.285608 9.141808 28 C 8.586449 8.895723 8.866596 9.092098 9.055711 29 C 7.689917 7.958282 7.780362 7.903495 7.898075 30 C 6.382040 6.755455 6.678018 6.777914 6.667325 31 C 9.942712 10.175590 10.060922 10.290325 10.328286 32 H 5.565086 6.211109 6.910000 6.552803 5.720075 33 H 5.519513 6.128477 6.022455 4.935687 3.927284 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389711 4.380095 3.703768 2.710573 37 H 5.578369 6.372520 7.184033 7.592904 7.136258 38 H 7.267369 7.897206 8.411188 8.766377 8.440124 39 H 9.239965 9.677524 9.946969 10.301778 10.149779 40 H 8.149513 8.314450 7.949870 7.997583 8.087889 41 H 5.790858 6.124781 5.892694 5.867798 5.777424 42 H 4.306613 5.248779 5.273359 4.272656 2.967531 43 H 4.679046 5.877249 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491333 5.521347 4.950597 3.765263 2.421938 30 C 5.131744 4.136490 3.768436 2.486132 1.399973 31 C 8.829005 7.727454 6.621138 5.705849 4.230073 32 H 6.300764 7.323046 9.049690 9.458544 10.885549 33 H 5.007828 6.460113 8.795748 8.607181 9.783350 34 H 2.958767 3.073028 4.309334 4.679920 6.007691 35 H 4.901609 5.297829 6.721022 6.270082 6.935916 36 H 1.085128 2.129156 4.479519 3.911479 4.949060 37 H 4.931959 3.482944 1.080086 2.211125 2.943510 38 H 6.288576 4.840790 2.737955 2.738087 2.162528 39 H 8.220291 6.865580 5.071768 4.653483 3.404588 40 H 6.952176 6.157071 5.889967 4.632744 3.404698 41 H 4.482507 3.743045 4.034689 2.678467 2.147337 42 H 2.758340 4.153780 6.486901 6.217218 7.368750 43 H 3.079319 4.114851 6.092303 6.150185 7.437991 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916816 13.233457 13.607446 12.724207 11.350960 33 H 11.054324 12.178772 12.173420 11.038274 9.790377 34 H 6.978899 8.239952 8.644956 7.892792 6.566256 35 H 8.115237 8.935477 8.728590 7.652093 6.682377 36 H 6.252248 7.321423 7.322273 6.251607 4.964216 37 H 2.923185 4.253367 5.283252 5.303828 4.304287 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610640 9.731574 9.776930 8.708665 7.441617 43 H 8.506155 9.732165 10.013837 9.130664 7.814678 31 32 33 34 35 31 C 0.000000 32 H 15.015950 0.000000 33 H 13.462105 4.166288 0.000000 34 H 10.032631 5.508597 6.080827 0.000000 35 H 9.832973 7.932005 7.018359 4.190829 0.000000 36 H 8.640093 6.871130 4.871146 3.968228 5.152917 37 H 6.623096 9.745345 9.773910 5.012573 7.523105 38 H 4.583196 11.782325 11.260471 6.919310 8.556571 39 H 2.675307 14.049693 13.150996 9.044140 9.888503 40 H 2.676166 13.188667 11.224753 8.475774 7.744411 41 H 4.596527 10.717827 8.918621 6.129812 5.927990 42 H 11.084920 5.195145 2.573226 4.783073 6.261053 43 H 11.377293 4.811189 3.529853 4.756750 7.320703 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590241 2.280102 0.000000 39 H 8.311046 4.707121 2.454275 0.000000 40 H 6.582366 6.321492 4.956177 4.302434 0.000000 41 H 4.185648 4.775813 4.295743 4.955198 2.475998 42 H 2.492354 7.493156 8.823840 10.686762 8.987098 43 H 3.221966 6.970017 8.510244 10.583710 9.587283 41 42 43 41 H 0.000000 42 H 6.647873 0.000000 43 H 7.215514 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252940 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3146140493 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2804830715 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000019 -0.000020 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2472 1750. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3335 1232. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001690 -0.000000279 0.000000090 2 9 -0.000000149 -0.000002500 -0.000000173 3 9 -0.000001640 0.000001054 0.000000070 4 8 0.000001489 0.000000458 0.000000175 5 1 0.000001685 0.000000698 0.000000164 6 7 0.000000357 0.000001881 0.000000117 7 7 0.000001359 0.000001426 0.000000247 8 7 0.000000520 0.000001695 0.000000143 9 7 -0.000000016 0.000000020 0.000000031 10 7 -0.000001761 -0.000001482 -0.000000191 11 6 0.000001228 0.000001489 0.000000164 12 6 -0.000000021 0.000002167 0.000000190 13 6 0.000000506 0.000001839 0.000000121 14 6 0.000000809 0.000001079 0.000000102 15 6 -0.000000355 0.000000157 -0.000000170 16 6 0.000000191 -0.000000912 -0.000000064 17 6 -0.000000532 -0.000001538 -0.000000115 18 6 -0.000001643 -0.000001635 -0.000000181 19 6 -0.000001539 -0.000000314 -0.000000161 20 6 -0.000000962 0.000000222 -0.000000112 21 6 -0.000000085 0.000000599 0.000000178 22 6 0.000000528 0.000000074 0.000000004 23 6 0.000001395 -0.000000718 0.000000042 24 6 0.000000543 -0.000000454 -0.000000007 25 6 0.000000038 -0.000000670 -0.000000056 26 6 0.000000556 -0.000001043 0.000000023 27 6 0.000000123 -0.000001170 -0.000000053 28 6 -0.000000911 -0.000001109 -0.000000096 29 6 -0.000001464 -0.000000825 -0.000000126 30 6 -0.000000969 -0.000000517 -0.000000083 31 6 -0.000001284 -0.000001406 -0.000000340 32 1 0.000001707 0.000001126 0.000000197 33 1 -0.000000670 0.000002548 0.000000114 34 1 0.000000883 -0.000001060 0.000000000 35 1 -0.000002022 -0.000001951 -0.000000296 36 1 -0.000000542 0.000001161 0.000000003 37 1 0.000001984 -0.000001093 0.000000064 38 1 0.000001387 -0.000001136 0.000000022 39 1 0.000000575 -0.000001503 -0.000000074 40 1 -0.000002231 -0.000000675 -0.000000223 41 1 -0.000001402 -0.000000303 -0.000000121 42 1 -0.000000294 0.000002198 0.000000141 43 1 0.000000940 0.000002402 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002548 RMS 0.000001008 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 0.000000046 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= -1.18D-11 DEPred=-3.28D-11 R= 3.61D-01 Trust test= 3.61D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.15021392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97345 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79375 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 -0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27741 -0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 -0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87610 0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00623 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00737 -0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11505 A25 2.11126 0.00000 0.00000 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2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 -0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13129 A47 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 0.00000 0.00000 -0.00000 -0.00000 2.24875 A55 1.99692 0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 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-2.58404 D41 2.44632 -0.00000 0.00000 0.00000 0.00000 2.44632 D42 -0.10411 -0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07994 0.00000 0.00000 -0.00000 -0.00000 0.07994 D44 2.67474 0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 0.00000 0.00000 -0.00000 -0.00000 -2.39599 D46 0.19881 0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88747 0.00000 0.00000 0.00000 0.00000 -2.88747 D48 0.27081 0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26607 -0.00000 0.00000 0.00000 0.00000 -0.26607 D50 2.89221 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29321 -0.00000 0.00000 0.00000 0.00000 2.29321 D52 -0.83170 -0.00000 0.00000 0.00000 0.00000 -0.83169 D53 0.04286 0.00000 0.00000 -0.00000 -0.00000 0.04286 D54 3.07868 0.00000 0.00000 -0.00000 -0.00000 3.07868 D55 -2.52966 -0.00000 0.00000 -0.00001 -0.00001 -2.52966 D56 0.50616 0.00000 0.00000 -0.00000 -0.00000 0.50616 D57 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D58 -2.04656 0.00000 0.00000 -0.00000 -0.00000 -2.04657 D59 -0.22920 0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56899 0.00000 0.00000 0.00000 0.00000 -2.56899 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47430 D69 0.48987 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47650 D71 -0.25570 -0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69896 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78066 0.00000 0.00000 0.00000 0.00000 2.78066 D74 -0.25187 0.00000 0.00000 0.00000 0.00000 -0.25187 D75 -0.06325 0.00000 0.00000 0.00003 0.00003 -0.06322 D76 3.06194 0.00000 0.00000 0.00003 0.00003 3.06197 D77 1.27095 0.00000 0.00000 0.00003 0.00003 1.27098 D78 -1.88704 0.00000 0.00000 0.00002 0.00002 -1.88702 D79 -2.67954 0.00000 0.00000 0.00002 0.00002 -2.67951 D80 0.44566 0.00000 0.00000 0.00002 0.00002 0.44568 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12179 0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95346 0.00000 0.00000 0.00003 0.00003 -2.95343 D86 0.18854 0.00000 0.00000 0.00003 0.00003 0.18856 D87 0.19847 0.00000 0.00000 0.00003 0.00003 0.19850 D88 -2.94272 0.00000 0.00000 0.00003 0.00003 -2.94269 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.212269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708105 5.250738 7.303204 2 9 0 -1.091580 8.017510 3.885193 3 9 0 3.926356 9.708382 4.030418 4 8 0 3.114425 5.636639 4.849330 5 1 0 3.289044 5.419099 3.911998 6 7 0 5.231307 7.470079 0.931283 7 7 0 4.367644 6.040602 2.442223 8 7 0 4.965556 7.083309 3.066985 9 7 0 2.060519 7.508351 8.471415 10 7 0 -0.517446 9.401929 15.385880 11 6 0 4.550985 6.321889 1.164600 12 6 0 5.469464 7.922547 2.151276 13 6 0 4.957404 7.164343 4.517647 14 6 0 3.556737 6.923825 5.050514 15 6 0 2.444229 8.031719 4.946896 16 6 0 1.085432 7.559564 4.605748 17 6 0 0.142505 8.435632 4.209690 18 6 0 0.383104 9.855044 4.363939 19 6 0 1.672071 10.260699 4.334297 20 6 0 2.684707 9.396692 4.460488 21 6 0 3.107305 7.546320 6.302350 22 6 0 2.326269 6.878722 7.363701 23 6 0 1.051715 5.472445 8.871414 24 6 0 1.337744 6.723950 9.342314 25 6 0 0.940409 7.282700 10.649319 26 6 0 0.404819 6.470865 11.657057 27 6 0 0.026014 7.010871 12.875455 28 6 0 0.185216 8.382418 13.105101 29 6 0 0.725777 9.203163 12.109299 30 6 0 1.098987 8.652059 10.893520 31 6 0 -0.203360 8.946365 14.366513 32 1 0 4.181058 5.675179 0.382423 33 1 0 5.988351 8.832230 2.413353 34 1 0 0.853047 6.506352 4.692673 35 1 0 -0.451536 10.488807 4.658502 36 1 0 3.749356 8.320810 6.709091 37 1 0 0.490874 4.681436 9.347173 38 1 0 0.289941 5.404105 11.500377 39 1 0 -0.386428 6.375163 13.650502 40 1 0 0.849686 10.264947 12.289424 41 1 0 1.518061 9.281384 10.117686 42 1 0 5.348611 8.135685 4.806478 43 1 0 5.602514 6.381428 4.924250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213066 0.000000 3 F 5.958385 5.297152 0.000000 4 O 2.854497 4.928346 4.231895 0.000000 5 H 3.745396 5.093361 4.337988 0.977961 0.000000 6 N 7.611820 7.000297 4.039496 4.815992 4.106527 7 N 5.596979 5.982764 4.021157 2.743704 1.926106 8 N 5.649324 6.183130 2.983144 2.948948 2.508852 9 N 2.566268 5.588238 5.295652 4.211120 5.163578 10 N 9.354951 11.597932 12.197860 11.763791 12.728011 11 C 6.849218 6.489631 4.480113 4.013789 3.155269 12 C 6.915833 6.786957 3.016879 4.248656 3.757876 13 C 4.688194 6.141507 2.787935 2.416706 2.489200 14 C 3.360249 4.915381 2.988473 1.375850 1.905802 15 C 3.718591 3.691796 2.418229 2.488994 2.934367 16 C 3.604811 2.338439 3.608223 2.806027 3.149410 17 C 4.707917 1.342792 3.996194 4.132289 4.369073 18 C 5.620902 2.404251 3.561935 5.048828 5.322250 19 C 5.823694 3.587668 2.340769 4.871096 5.121917 20 C 5.120910 4.061213 1.350483 3.804452 4.060458 21 C 2.868652 4.867782 3.241455 2.399625 3.204978 22 C 1.742446 5.007849 4.655967 2.913078 3.869327 23 C 1.714434 5.994453 7.045705 4.523151 5.440983 24 C 2.542733 6.111881 6.619969 4.952348 5.915957 25 C 3.989325 7.100868 7.655695 6.409036 7.374320 26 C 4.705666 8.064316 9.002686 7.374486 8.331320 27 C 6.080911 9.115215 10.036130 8.708931 9.670815 28 C 6.766729 9.315045 9.904755 9.180269 10.145352 29 C 6.299617 8.505556 8.704439 8.434031 9.385373 30 C 4.983009 7.370066 7.497466 7.048900 7.999377 31 C 8.197664 10.559818 11.156616 10.608429 11.573045 32 H 7.361580 6.749565 5.444214 4.592651 3.649543 33 H 7.420123 7.277053 2.763035 4.940165 4.602354 34 H 3.020358 2.591756 4.487406 2.427916 2.779506 35 H 6.252668 2.667390 4.491046 6.024619 6.344379 36 H 3.734302 5.612579 3.021915 3.326653 4.056544 37 H 2.446133 6.592934 8.083353 5.293961 6.157518 38 H 4.432941 8.168813 9.356847 7.229676 8.159555 39 H 6.777875 9.927528 11.056965 9.500633 10.452828 40 H 7.123311 8.913506 8.831016 9.050154 9.980680 41 H 4.919708 6.873978 6.560262 6.602130 7.520917 42 H 5.273504 6.506827 2.257975 3.352410 3.524451 43 H 4.701522 6.969025 3.831065 2.598252 2.702384 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179789 6.620293 6.150429 0.000000 10 N 15.675317 14.237306 13.681904 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408453 12 C 1.322811 2.200085 1.340435 7.192818 14.600904 13 C 3.609778 2.432693 1.452946 4.913509 12.373329 14 C 4.480027 2.870686 2.438154 3.779273 11.382431 15 C 4.920202 3.733291 3.284911 3.583767 10.937156 16 C 5.540576 4.214381 4.201188 3.987079 11.053269 17 C 6.129939 5.168357 5.137741 4.764549 11.237281 18 C 6.401270 5.841192 5.510306 5.019168 11.067948 19 C 5.660055 5.353063 4.748572 4.984181 11.299068 20 C 4.759443 4.262513 3.534950 4.476938 11.384989 21 C 5.776292 4.330845 3.759663 2.408744 9.954528 22 C 7.082722 5.393572 5.046729 1.301571 8.877422 23 C 9.192671 7.256217 7.183623 2.307075 7.767971 24 C 9.298494 7.566936 7.257405 1.377009 6.865711 25 C 10.624836 8.980267 8.586814 2.459437 5.389942 26 C 11.804051 10.040034 9.744986 3.737115 4.831752 27 C 13.037223 11.342112 10.982277 4.876706 3.509236 28 C 13.209740 11.690757 11.193888 5.074623 2.595204 29 C 12.175854 10.803581 10.209454 4.229435 3.510141 30 C 10.849853 9.430178 8.869385 2.845910 4.832852 31 C 14.567787 13.096803 12.564554 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560900 16.157608 33 H 2.150605 3.228113 2.128866 7.340343 14.523649 34 H 5.852007 4.199268 4.459650 4.091562 11.162763 35 H 7.436369 6.922638 6.593575 5.452691 10.782498 36 H 6.025196 4.877273 4.034289 2.572556 9.729392 37 H 10.053628 8.034614 8.076666 3.349953 7.730831 38 H 11.848674 9.954042 9.787911 4.091138 5.633081 39 H 13.947628 12.179436 11.880911 5.839059 3.491420 40 H 12.490686 11.277788 10.588512 4.862317 3.493120 41 H 10.072687 8.805426 8.150408 2.479539 5.649043 42 H 3.933691 3.307775 2.068832 4.963553 12.162966 43 H 4.155326 2.793121 2.085134 5.137905 12.490918 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056006 3.614077 1.517783 0.000000 15 C 4.654858 4.120613 2.693074 1.573480 0.000000 16 C 5.038194 5.037452 3.893088 2.590237 1.478391 17 C 5.759791 5.733831 4.989416 3.827470 2.450419 18 C 6.331682 5.873796 5.309211 4.374400 2.812933 19 C 5.818020 4.965151 4.518236 3.898674 2.437182 20 C 4.878555 3.906461 3.186190 2.687683 1.468868 21 C 5.475392 4.790903 2.598834 1.468530 1.585099 22 C 6.609711 6.175648 3.886448 2.620481 2.680348 23 C 8.506552 8.407126 6.088696 4.793841 4.887824 24 C 8.795543 8.379665 6.047587 4.835641 4.717444 25 C 10.194083 9.650828 7.331280 6.190362 5.944757 26 C 11.282931 10.868205 8.495771 7.333905 7.184826 27 C 12.573551 12.061107 9.705417 8.585061 8.351763 28 C 12.879491 12.170499 9.899589 8.852740 8.472452 29 C 11.946564 11.104268 8.927297 7.939531 7.458242 30 C 10.582905 9.801025 7.599503 6.570239 6.128364 31 C 14.275230 13.507078 11.260962 10.247772 9.827283 32 H 1.080222 3.136797 4.463227 4.872368 5.422570 33 H 3.150749 1.079561 2.876239 4.063173 4.429498 34 H 5.114302 5.456704 4.160450 2.759036 2.218837 35 H 7.388896 6.923157 6.350475 5.378570 3.808662 36 H 5.948082 4.887848 2.756669 2.177050 2.211846 37 H 9.280630 9.331243 7.031290 5.734902 5.865359 38 H 11.217268 10.980697 8.581502 7.387979 7.381966 39 H 13.426788 12.996849 10.610768 9.476781 9.301052 40 H 12.369682 11.384693 9.321353 8.419800 7.838533 41 H 9.905301 8.995761 6.904447 5.948993 5.399678 42 H 4.146003 2.666483 1.086265 2.176918 2.909633 43 H 3.904385 3.175238 1.092908 2.120222 3.563529 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777402 2.384527 1.351618 0.000000 20 C 2.440046 2.729346 2.348783 1.337110 0.000000 21 C 2.639432 3.736327 4.063117 3.647051 2.644791 22 C 3.099923 4.140118 4.651124 4.587269 3.859702 23 C 4.749011 5.598107 6.322305 6.625530 6.125573 24 C 4.816323 5.540964 5.958130 6.140082 5.726263 25 C 6.051647 6.590503 6.814217 7.020207 6.768542 26 C 7.167248 7.706646 8.040069 8.342157 8.096231 27 C 8.355326 8.782880 8.981243 9.285594 9.141797 28 C 8.586412 8.895673 8.866550 9.092067 9.055691 29 C 7.689866 7.958211 7.780294 7.903449 7.898048 30 C 6.381990 6.755389 6.677955 6.777872 6.667299 31 C 9.942672 10.175535 10.060871 10.290290 10.328264 32 H 5.565095 6.211118 6.910007 6.552810 5.720083 33 H 5.519501 6.128461 6.022435 4.935668 3.927269 34 H 1.082042 2.111934 3.397448 3.859321 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326852 36 H 3.478510 4.389711 4.380098 3.703772 2.710574 37 H 5.578371 6.372525 7.184042 7.592913 7.136262 38 H 7.267373 7.897215 8.411200 8.766384 8.440124 39 H 9.239954 9.677512 9.946960 10.301771 10.149772 40 H 8.149451 8.314361 7.949782 7.997523 8.087855 41 H 5.790794 6.124693 5.892607 5.867739 5.777391 42 H 4.306612 5.248778 5.273357 4.272656 2.967530 43 H 4.679047 5.877249 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423901 0.000000 24 C 3.612343 2.217215 1.367414 0.000000 25 C 4.864266 3.588745 2.539756 1.475920 0.000000 26 C 6.093679 4.721357 3.029046 2.508472 1.400524 27 C 7.279201 5.973948 4.410347 3.779688 2.421918 28 C 7.450845 6.309428 5.209882 4.270527 2.794738 29 C 6.491338 5.521349 4.950595 3.765263 2.421938 30 C 5.131749 4.136492 3.768434 2.486132 1.399973 31 C 8.829007 7.727454 6.621136 5.705848 4.230073 32 H 6.300765 7.323046 9.049688 9.458541 10.885545 33 H 5.007822 6.460107 8.795742 8.607177 9.783348 34 H 2.958762 3.073017 4.309328 4.679898 6.007660 35 H 4.901614 5.297831 6.721032 6.270069 6.935886 36 H 1.085128 2.129157 4.479519 3.911483 4.949066 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288570 4.840786 2.737958 2.738086 2.162528 39 H 8.220288 6.865578 5.071769 4.653483 3.404588 40 H 6.952182 6.157074 5.889964 4.632744 3.404698 41 H 4.482515 3.743049 4.034686 2.678467 2.147337 42 H 2.758339 4.153782 6.486900 6.217223 7.368760 43 H 3.079318 4.114852 6.092301 6.150194 7.438007 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408064 1.386044 0.000000 31 C 3.720099 2.453977 1.435335 2.454436 3.720807 32 H 11.916814 13.233454 13.607440 12.724200 11.350953 33 H 11.054317 12.178768 12.173421 11.038281 9.790382 34 H 6.978883 8.239929 8.644916 7.892739 6.566205 35 H 8.115231 8.935457 8.728537 7.652014 6.682306 36 H 6.252247 7.321424 7.322283 6.251625 4.964235 37 H 2.923187 4.253367 5.283249 5.303823 4.304282 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157154 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610641 9.731579 9.776946 8.708691 7.441642 43 H 8.506158 9.732174 10.013861 9.130700 7.814711 31 32 33 34 35 31 C 0.000000 32 H 15.015943 0.000000 33 H 13.462108 4.166288 0.000000 34 H 10.032588 5.508608 6.080819 0.000000 35 H 9.832913 7.932010 7.018339 4.190829 0.000000 36 H 8.640104 6.871132 4.871141 3.968224 5.152923 37 H 6.623093 9.745344 9.773904 5.012569 7.523120 38 H 4.583196 11.782324 11.260458 6.919311 8.556590 39 H 2.675307 14.049692 13.150989 9.044126 9.888497 40 H 2.676166 13.188657 11.224764 8.475711 7.744305 41 H 4.596527 10.717818 8.918631 6.129748 5.927889 42 H 11.084938 5.195145 2.573225 4.783072 6.261053 43 H 11.377320 4.811187 3.529859 4.756751 7.320704 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590231 2.280112 0.000000 39 H 8.311043 4.707124 2.454275 0.000000 40 H 6.582391 6.321486 4.956177 4.302433 0.000000 41 H 4.185678 4.775807 4.295743 4.955198 2.475998 42 H 2.492353 7.493154 8.823829 10.686762 8.987133 43 H 3.221965 6.970013 8.510232 10.583712 9.587329 41 42 43 41 H 0.000000 42 H 6.647907 0.000000 43 H 7.215558 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252950 0.0642916 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3153340655 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2812030693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000007 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2118. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3335 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2118. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3250 241. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001651 -0.000000282 0.000000104 2 9 -0.000000207 -0.000002517 -0.000000183 3 9 -0.000001262 0.000001144 -0.000000048 4 8 0.000001448 0.000000417 0.000000200 5 1 0.000001668 0.000000680 0.000000133 6 7 0.000000384 0.000001868 0.000000189 7 7 0.000001177 0.000001383 0.000000234 8 7 0.000000585 0.000001814 0.000000051 9 7 0.000000066 0.000000014 0.000000133 10 7 -0.000001748 -0.000001518 -0.000000271 11 6 0.000001317 0.000001468 0.000000101 12 6 0.000000020 0.000002190 0.000000157 13 6 0.000000413 0.000001799 0.000000261 14 6 0.000000881 0.000001476 0.000000121 15 6 -0.000000351 -0.000000447 0.000000069 16 6 0.000000225 -0.000000927 -0.000000079 17 6 -0.000000387 -0.000001439 -0.000000181 18 6 -0.000001494 -0.000001346 -0.000000206 19 6 -0.000002057 -0.000000557 -0.000000154 20 6 -0.000001156 0.000000357 -0.000000029 21 6 -0.000000204 0.000000626 0.000000001 22 6 0.000000608 0.000000138 -0.000000037 23 6 0.000001295 -0.000000721 0.000000111 24 6 0.000000556 -0.000000488 -0.000000028 25 6 0.000000020 -0.000000757 -0.000000039 26 6 0.000000562 -0.000001069 -0.000000016 27 6 0.000000087 -0.000001459 -0.000000169 28 6 -0.000000888 -0.000001060 -0.000000148 29 6 -0.000001345 -0.000000694 -0.000000249 30 6 -0.000000948 -0.000000507 -0.000000122 31 6 -0.000001353 -0.000001265 -0.000000025 32 1 0.000001702 0.000001138 0.000000232 33 1 -0.000000667 0.000002481 0.000000102 34 1 0.000000896 -0.000001003 -0.000000020 35 1 -0.000001914 -0.000002053 -0.000000255 36 1 -0.000000554 0.000001166 -0.000000006 37 1 0.000001999 -0.000001068 0.000000042 38 1 0.000001314 -0.000001066 0.000000014 39 1 0.000000494 -0.000001501 -0.000000064 40 1 -0.000002163 -0.000000672 -0.000000184 41 1 -0.000001355 -0.000000313 -0.000000079 42 1 -0.000000269 0.000002165 0.000000118 43 1 0.000000954 0.000002405 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002517 RMS 0.000001006 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 0.000000063 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= 3.59D-11 DEPred=-1.21D-11 R=-2.96D+00 Trust test=-2.96D+00 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-8.21333950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97345 -0.00000 0.00000 -0.00001 -0.00001 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79375 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87610 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 -0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11505 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 0.00000 0.00000 2.02659 A27 2.16561 -0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A30 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 -0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03795 A38 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13129 -0.00000 0.00000 0.00001 0.00001 2.13130 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24875 0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 -0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 -0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12271 -0.00000 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0.00001 -0.22920 D60 -2.56899 -0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47430 0.00000 0.00000 0.00001 0.00001 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47650 0.00000 0.00000 0.00001 0.00001 -2.47649 D71 -0.25570 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00001 -0.00001 2.69896 D73 2.78066 -0.00000 0.00000 -0.00001 -0.00001 2.78065 D74 -0.25187 -0.00000 0.00000 -0.00001 -0.00001 -0.25188 D75 -0.06322 -0.00000 0.00000 -0.00006 -0.00006 -0.06328 D76 3.06197 -0.00000 0.00000 -0.00005 -0.00005 3.06192 D77 1.27098 -0.00000 0.00000 -0.00006 -0.00006 1.27092 D78 -1.88702 -0.00000 0.00000 -0.00005 -0.00005 -1.88707 D79 -2.67951 -0.00000 0.00000 -0.00006 -0.00006 -2.67957 D80 0.44568 -0.00000 0.00000 -0.00005 -0.00005 0.44563 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 -0.00001 -0.00001 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00001 -0.00001 0.00988 D85 -2.95343 -0.00000 0.00000 -0.00006 -0.00006 -2.95349 D86 0.18856 -0.00000 0.00000 -0.00006 -0.00006 0.18851 D87 0.19850 -0.00000 0.00000 -0.00006 -0.00006 0.19844 D88 -2.94269 -0.00000 0.00000 -0.00006 -0.00006 -2.94275 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02158 -0.00000 0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 -0.00001 -0.00001 -3.12041 D93 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-4.953861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708043 5.250769 7.303183 2 9 0 -1.091595 8.017431 3.885123 3 9 0 3.926307 9.708388 4.030384 4 8 0 3.114444 5.636643 4.849347 5 1 0 3.289063 5.419102 3.912016 6 7 0 5.231370 7.470080 0.931307 7 7 0 4.367661 6.040626 2.442242 8 7 0 4.965573 7.083331 3.067007 9 7 0 2.060507 7.508361 8.471418 10 7 0 -0.517359 9.401912 15.385926 11 6 0 4.551031 6.321899 1.164621 12 6 0 5.469508 7.922555 2.151301 13 6 0 4.957400 7.164377 4.517669 14 6 0 3.556729 6.923842 5.050519 15 6 0 2.444202 8.031708 4.946869 16 6 0 1.085418 7.559526 4.605704 17 6 0 0.142479 8.435576 4.209633 18 6 0 0.383050 9.854994 4.363883 19 6 0 1.672010 10.260669 4.334250 20 6 0 2.684661 9.396683 4.460452 21 6 0 3.107266 7.546343 6.302341 22 6 0 2.326235 6.878741 7.363694 23 6 0 1.051666 5.472470 8.871400 24 6 0 1.337724 6.723962 9.342314 25 6 0 0.940411 7.282706 10.649329 26 6 0 0.404750 6.470881 11.657038 27 6 0 0.025967 7.010881 12.875445 28 6 0 0.185264 8.382411 13.105131 29 6 0 0.725896 9.203144 12.109358 30 6 0 1.099082 8.652047 10.893568 31 6 0 -0.203290 8.946352 14.366552 32 1 0 4.181111 5.675187 0.382443 33 1 0 5.988401 8.832235 2.413380 34 1 0 0.853051 6.506310 4.692627 35 1 0 -0.451603 10.488741 4.658442 36 1 0 3.749294 8.320852 6.709081 37 1 0 0.490818 4.681463 9.347153 38 1 0 0.289794 5.404135 11.500327 39 1 0 -0.386532 6.375181 13.650469 40 1 0 0.849879 10.264915 12.289513 41 1 0 1.518210 9.281364 10.117757 42 1 0 5.348587 8.135728 4.806496 43 1 0 5.602516 6.381477 4.924288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213015 0.000000 3 F 5.958379 5.297147 0.000000 4 O 2.854501 4.928351 4.231895 0.000000 5 H 3.745394 5.093348 4.337980 0.977960 0.000000 6 N 7.611831 7.000321 4.039491 4.816005 4.106542 7 N 5.596980 5.982736 4.021128 2.743703 1.926110 8 N 5.649334 6.183133 2.983135 2.948952 2.508861 9 N 2.566267 5.588292 5.295670 4.211118 5.163575 10 N 9.354952 11.598060 12.197886 11.763789 12.728010 11 C 6.849222 6.489621 4.480088 4.013797 3.155279 12 C 6.915848 6.786988 3.016890 4.248668 3.757890 13 C 4.688209 6.141510 2.787937 2.416706 2.489207 14 C 3.360254 4.915384 2.988472 1.375851 1.905801 15 C 3.718571 3.691797 2.418230 2.488990 2.934352 16 C 3.604776 2.338439 3.608220 2.806028 3.149392 17 C 4.707870 1.342792 3.996190 4.132292 4.369060 18 C 5.620852 2.404252 3.561935 5.048829 5.322240 19 C 5.823655 3.587665 2.340770 4.871094 5.121905 20 C 5.120889 4.061213 1.350482 3.804452 4.060448 21 C 2.868653 4.867782 3.241459 2.399624 3.204974 22 C 1.742446 5.007857 4.655973 2.913077 3.869324 23 C 1.714434 5.994443 7.045708 4.523153 5.440981 24 C 2.542732 6.111921 6.619982 4.952347 5.915955 25 C 3.989325 7.100940 7.655713 6.409035 7.374319 26 C 4.705666 8.064337 9.002703 7.374486 8.331318 27 C 6.080911 9.115261 10.036150 8.708930 9.670813 28 C 6.766730 9.315156 9.904779 9.180267 10.145351 29 C 6.299619 8.505717 8.704466 8.434029 9.385373 30 C 4.983010 7.370218 7.497490 7.048898 7.999377 31 C 8.197665 10.559940 11.156641 10.608427 11.573045 32 H 7.361579 6.749541 5.444181 4.592657 3.649550 33 H 7.420144 7.277106 2.763074 4.940179 4.602370 34 H 3.020331 2.591755 4.487401 2.427917 2.779483 35 H 6.252606 2.667393 4.491046 6.024616 6.344366 36 H 3.734311 5.612576 3.021921 3.326654 4.056543 37 H 2.446132 6.592912 8.083353 5.293963 6.157516 38 H 4.432941 8.168775 9.356863 7.229678 8.159553 39 H 6.777875 9.927542 11.056984 9.500632 10.452825 40 H 7.123313 8.913713 8.831044 9.050150 9.980681 41 H 4.919711 6.874179 6.560289 6.602128 7.520919 42 H 5.273518 6.506832 2.257984 3.352411 3.524457 43 H 4.701550 6.969027 3.831069 2.598249 2.702393 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179799 6.620285 6.150424 0.000000 10 N 15.675326 14.237296 13.681890 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408458 12 C 1.322811 2.200085 1.340435 7.192825 14.600903 13 C 3.609779 2.432694 1.452947 4.913497 12.373300 14 C 4.480034 2.870677 2.438154 3.779272 11.382428 15 C 4.920210 3.733264 3.284906 3.583791 10.937194 16 C 5.540588 4.214350 4.201185 3.987125 11.053346 17 C 6.129961 5.168329 5.137742 4.764596 11.237380 18 C 6.401296 5.841167 5.510310 5.019203 11.068037 19 C 5.660075 5.353036 4.748572 4.984204 11.299130 20 C 4.759453 4.262485 3.534946 4.476961 11.385031 21 C 5.776299 4.330836 3.759663 2.408743 9.954525 22 C 7.082731 5.393565 5.046729 1.301571 8.877422 23 C 9.192683 7.256217 7.183628 2.307075 7.767973 24 C 9.298505 7.566931 7.257403 1.377009 6.865712 25 C 10.624847 8.980260 8.586809 2.459437 5.389943 26 C 11.804065 10.040031 9.744989 3.737120 4.831753 27 C 13.037235 11.342108 10.982277 4.876709 3.509237 28 C 13.209751 11.690748 11.193877 5.074622 2.595205 29 C 12.175862 10.803568 10.209435 4.229430 3.510141 30 C 10.849862 9.430166 8.869368 2.845904 4.832852 31 C 14.567797 13.096794 12.564542 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560900 16.157618 33 H 2.150605 3.228112 2.128866 7.340355 14.523649 34 H 5.852013 4.199235 4.459644 4.091616 11.162848 35 H 7.436399 6.922613 6.593578 5.452720 10.782599 36 H 6.025199 4.877266 4.034290 2.572543 9.729371 37 H 10.053640 8.034614 8.076672 3.349953 7.730837 38 H 11.848691 9.954045 9.787926 4.091147 5.633081 39 H 13.947641 12.179434 11.880916 5.839063 3.491422 40 H 12.490693 11.277772 10.588485 4.862310 3.493120 41 H 10.072694 8.805412 8.150382 2.479527 5.649042 42 H 3.933690 3.307774 2.068831 4.963538 12.162930 43 H 4.155322 2.793134 2.085135 5.137882 12.490868 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614086 1.517783 0.000000 15 C 4.654845 4.120630 2.693072 1.573476 0.000000 16 C 5.038179 5.037473 3.893088 2.590238 1.478392 17 C 5.759780 5.733861 4.989419 3.827471 2.450420 18 C 6.331675 5.873831 5.309213 4.374398 2.812933 19 C 5.818009 4.965182 4.518235 3.898669 2.437180 20 C 4.878539 3.906482 3.186189 2.687680 1.468870 21 C 5.475389 4.790914 2.598836 1.468531 1.585099 22 C 6.609712 6.175658 3.886447 2.620482 2.680353 23 C 8.506557 8.407138 6.088700 4.793845 4.887821 24 C 8.795547 8.379674 6.047579 4.835642 4.717460 25 C 10.194087 9.650835 7.331266 6.190361 5.944782 26 C 11.282936 10.868218 8.495772 7.333910 7.184838 27 C 12.573555 12.061117 9.705411 8.585064 8.351782 28 C 12.879496 12.170501 9.899565 8.852738 8.472486 29 C 11.946568 11.104263 8.927258 7.939524 7.458289 30 C 10.582909 9.801022 7.599465 6.570232 6.128409 31 C 14.275234 13.507078 11.260935 10.247769 9.827320 32 H 1.080222 3.136796 4.463228 4.872364 5.422549 33 H 3.150749 1.079561 2.876238 4.063187 4.429532 34 H 5.114283 5.456717 4.160449 2.759039 2.218837 35 H 7.388891 6.923194 6.350474 5.378565 3.808659 36 H 5.948078 4.887856 2.756672 2.177050 2.211845 37 H 9.280635 9.331255 7.031297 5.734905 5.865352 38 H 11.217275 10.980718 8.581522 7.387990 7.381966 39 H 13.426793 12.996863 10.610772 9.476786 9.301064 40 H 12.369686 11.384681 9.321300 8.419789 7.838590 41 H 9.905306 8.995751 6.904393 5.948981 5.399739 42 H 4.146002 2.666482 1.086265 2.176917 2.909635 43 H 3.904391 3.175228 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736325 4.063108 3.647041 2.644789 22 C 3.099936 4.140124 4.651120 4.587262 3.859703 23 C 4.749010 5.598096 6.322284 6.625511 6.125567 24 C 4.816357 5.540996 5.958149 6.140093 5.726277 25 C 6.051699 6.590560 6.814261 7.020236 6.768567 26 C 7.167270 7.706662 8.040074 8.342161 8.096243 27 C 8.355361 8.782916 8.981268 9.285611 9.141816 28 C 8.586482 8.895759 8.866625 9.092118 9.055727 29 C 7.689964 7.958340 7.780413 7.903530 7.898099 30 C 6.382086 6.755512 6.678067 6.777947 6.667348 31 C 9.942746 10.175630 10.060955 10.290348 10.328304 32 H 5.565069 6.211094 6.909987 6.552787 5.720057 33 H 5.519539 6.128513 6.022496 4.935726 3.927315 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308400 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389705 4.380085 3.703757 2.710569 37 H 5.578363 6.372505 7.184012 7.592888 7.136252 38 H 7.267362 7.897186 8.411164 8.766362 8.440122 39 H 9.239972 9.677523 9.946961 10.301774 10.149783 40 H 8.149572 8.314526 7.949942 7.997632 8.087919 41 H 5.790920 6.124861 5.892767 5.867848 5.777456 42 H 4.306615 5.248782 5.273361 4.272658 2.967533 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093684 4.721362 3.029044 2.508473 1.400524 27 C 7.279204 5.973951 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794739 29 C 6.491329 5.521346 4.950599 3.765263 2.421938 30 C 5.131740 4.136488 3.768438 2.486132 1.399974 31 C 8.829004 7.727454 6.621139 5.705849 4.230074 32 H 6.300759 7.323044 9.049691 9.458545 10.885550 33 H 5.007841 6.460124 8.795759 8.607190 9.783358 34 H 2.958772 3.073040 4.309340 4.679943 6.007722 35 H 4.901598 5.297818 6.720998 6.270080 6.935928 36 H 1.085128 2.129154 4.479520 3.911476 4.949053 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288582 4.840795 2.737952 2.738088 2.162528 39 H 8.220294 6.865582 5.071766 4.653484 3.404588 40 H 6.952169 6.157069 5.889970 4.632744 3.404698 41 H 4.482499 3.743042 4.034692 2.678468 2.147337 42 H 2.758341 4.153779 6.486903 6.217213 7.368742 43 H 3.079321 4.114850 6.092308 6.150179 7.437979 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916817 13.233458 13.607449 12.724210 11.350963 33 H 11.054336 12.178782 12.173425 11.038275 9.790378 34 H 6.978914 8.239974 8.644994 7.892843 6.566308 35 H 8.115225 8.935475 8.728619 7.652151 6.682430 36 H 6.252251 7.321423 7.322264 6.251589 4.964197 37 H 2.923182 4.253366 5.283255 5.303832 4.304291 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610642 9.731572 9.776916 8.708641 7.441594 43 H 8.506156 9.732161 10.013818 9.130633 7.814648 31 32 33 34 35 31 C 0.000000 32 H 15.015952 0.000000 33 H 13.462109 4.166288 0.000000 34 H 10.032671 5.508579 6.080848 0.000000 35 H 9.833007 7.931993 7.018401 4.190829 0.000000 36 H 8.640083 6.871125 4.871155 3.968233 5.152902 37 H 6.623099 9.745347 9.773921 5.012574 7.523075 38 H 4.583196 11.782325 11.260488 6.919308 8.556535 39 H 2.675308 14.049693 13.151009 9.044153 9.888486 40 H 2.676166 13.188671 11.224748 8.475836 7.744495 41 H 4.596526 10.717831 8.918618 6.129877 5.928073 42 H 11.084905 5.195143 2.573225 4.783075 6.261053 43 H 11.377273 4.811195 3.529841 4.756750 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590252 2.280093 0.000000 39 H 8.311051 4.707117 2.454274 0.000000 40 H 6.582341 6.321498 4.956177 4.302434 0.000000 41 H 4.185617 4.775820 4.295743 4.955198 2.475997 42 H 2.492355 7.493159 8.823852 10.686766 8.987065 43 H 3.221971 6.970025 8.510259 10.583713 9.587241 41 42 43 41 H 0.000000 42 H 6.647838 0.000000 43 H 7.215471 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252934 0.0642912 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3142445313 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2801135603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000023 -0.000033 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 77. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1871 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2328 1631. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001656 -0.000000333 0.000000031 2 9 -0.000000122 -0.000002490 -0.000000204 3 9 -0.000001337 0.000001121 -0.000000050 4 8 0.000001570 0.000000703 0.000000137 5 1 0.000001741 0.000000664 0.000000163 6 7 0.000000423 0.000001892 0.000000265 7 7 0.000001403 0.000001324 0.000000137 8 7 0.000000622 0.000001856 0.000000288 9 7 -0.000000091 -0.000000008 -0.000000051 10 7 -0.000001672 -0.000001540 -0.000000258 11 6 0.000001086 0.000001414 0.000000151 12 6 -0.000000061 0.000002190 0.000000087 13 6 0.000000370 0.000001946 0.000000107 14 6 0.000000446 0.000000579 0.000000115 15 6 -0.000000181 0.000000370 -0.000000016 16 6 0.000000080 -0.000000912 -0.000000044 17 6 -0.000000529 -0.000001631 -0.000000088 18 6 -0.000001399 -0.000001439 -0.000000167 19 6 -0.000001795 -0.000000431 -0.000000172 20 6 -0.000001301 0.000000170 -0.000000032 21 6 0.000000276 0.000000662 -0.000000041 22 6 0.000000371 0.000000111 0.000000132 23 6 0.000001510 -0.000000700 0.000000022 24 6 0.000000490 -0.000000397 -0.000000019 25 6 0.000000016 -0.000000689 -0.000000028 26 6 0.000000561 -0.000000980 -0.000000075 27 6 0.000000122 -0.000001259 -0.000000081 28 6 -0.000000829 -0.000001174 -0.000000193 29 6 -0.000001409 -0.000000769 -0.000000215 30 6 -0.000000961 -0.000000604 -0.000000102 31 6 -0.000001485 -0.000001246 -0.000000042 32 1 0.000001715 0.000001107 0.000000178 33 1 -0.000000668 0.000002548 0.000000146 34 1 0.000000887 -0.000001070 -0.000000011 35 1 -0.000002009 -0.000001989 -0.000000313 36 1 -0.000000498 0.000001121 0.000000084 37 1 0.000001982 -0.000001085 0.000000083 38 1 0.000001380 -0.000001137 0.000000025 39 1 0.000000550 -0.000001490 -0.000000033 40 1 -0.000002214 -0.000000665 -0.000000179 41 1 -0.000001389 -0.000000312 -0.000000128 42 1 -0.000000296 0.000002218 0.000000144 43 1 0.000000989 0.000002354 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002548 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000034 Search for a local minimum. Step number 219 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -2.36D-11 DEPred=-4.95D-11 R= 4.77D-01 Trust test= 4.77D-01 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.99425987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685453D-03 Quartic linear search produced a step of -0.34514. Iteration 1 RMS(Cart)= 0.00002167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 -0.00000 0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 -0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 0.00000 2.86819 R19 2.05274 0.00000 -0.00000 0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 -0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73613 0.00000 -0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 -0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 0.00000 -0.00000 0.00000 2.04107 R36 2.78908 0.00000 -0.00000 0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 -0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 -0.00000 0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 -0.00000 0.00000 2.04904 R41 2.64509 -0.00000 -0.00000 0.00000 -0.00000 2.64509 R42 2.04836 0.00000 -0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 -0.00000 0.00000 0.00000 2.64389 R44 2.71239 0.00000 -0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 -0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 -0.00000 0.00000 2.04719 A1 1.55404 -0.00000 -0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79410 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 -0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 -0.00000 -0.00000 -0.00000 2.09547 A7 2.27740 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 -0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 -0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 -0.00000 0.00000 0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 -0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 -0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87610 0.00000 -0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 -0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 0.00000 0.00000 -0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 -0.00000 0.00000 2.00622 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 -0.00000 0.00000 -0.00000 2.11506 A25 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D94 -0.00617 0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 -0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 -0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 -0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 -0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 -0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 -0.00000 0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.144625D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708062 5.250759 7.303190 2 9 0 -1.091589 8.017457 3.885144 3 9 0 3.926324 9.708386 4.030398 4 8 0 3.114438 5.636641 4.849341 5 1 0 3.289057 5.419101 3.912009 6 7 0 5.231347 7.470080 0.931300 7 7 0 4.367657 6.040617 2.442236 8 7 0 4.965567 7.083324 3.067000 9 7 0 2.060510 7.508358 8.471417 10 7 0 -0.517386 9.401918 15.385911 11 6 0 4.551017 6.321895 1.164614 12 6 0 5.469492 7.922554 2.151293 13 6 0 4.957401 7.164365 4.517662 14 6 0 3.556732 6.923836 5.050518 15 6 0 2.444211 8.031712 4.946878 16 6 0 1.085423 7.559539 4.605719 17 6 0 0.142488 8.435595 4.209651 18 6 0 0.383068 9.855010 4.363900 19 6 0 1.672030 10.260679 4.334266 20 6 0 2.684676 9.396686 4.460465 21 6 0 3.107279 7.546334 6.302344 22 6 0 2.326246 6.878734 7.363696 23 6 0 1.051682 5.472462 8.871404 24 6 0 1.337730 6.723958 9.342314 25 6 0 0.940410 7.282704 10.649326 26 6 0 0.404773 6.470876 11.657044 27 6 0 0.025983 7.010878 12.875448 28 6 0 0.185249 8.382414 13.105121 29 6 0 0.725857 9.203151 12.109338 30 6 0 1.099050 8.652051 10.893552 31 6 0 -0.203313 8.946357 14.366540 32 1 0 4.181095 5.675184 0.382436 33 1 0 5.988381 8.832235 2.413371 34 1 0 0.853050 6.506324 4.692642 35 1 0 -0.451581 10.488763 4.658459 36 1 0 3.749314 8.320838 6.709084 37 1 0 0.490836 4.681454 9.347160 38 1 0 0.289843 5.404125 11.500344 39 1 0 -0.386497 6.375175 13.650481 40 1 0 0.849815 10.264925 12.289483 41 1 0 1.518160 9.281370 10.117733 42 1 0 5.348595 8.135714 4.806491 43 1 0 5.602516 6.381460 4.924276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213032 0.000000 3 F 5.958380 5.297149 0.000000 4 O 2.854500 4.928349 4.231895 0.000000 5 H 3.745396 5.093352 4.337983 0.977960 0.000000 6 N 7.611827 7.000310 4.039494 4.816000 4.106536 7 N 5.596981 5.982746 4.021140 2.743704 1.926109 8 N 5.649331 6.183131 2.983139 2.948951 2.508858 9 N 2.566267 5.588275 5.295662 4.211119 5.163576 10 N 9.354952 11.598021 12.197875 11.763790 12.728011 11 C 6.849221 6.489623 4.480098 4.013794 3.155275 12 C 6.915843 6.786975 3.016886 4.248663 3.757885 13 C 4.688204 6.141509 2.787936 2.416706 2.489204 14 C 3.360253 4.915383 2.988472 1.375851 1.905802 15 C 3.718577 3.691797 2.418229 2.488992 2.934358 16 C 3.604788 2.338439 3.608221 2.806027 3.149399 17 C 4.707885 1.342792 3.996191 4.132291 4.369065 18 C 5.620869 2.404251 3.561935 5.048829 5.322243 19 C 5.823668 3.587666 2.340769 4.871095 5.121910 20 C 5.120896 4.061213 1.350483 3.804452 4.060452 21 C 2.868653 4.867782 3.241457 2.399624 3.204975 22 C 1.742446 5.007855 4.655970 2.913078 3.869325 23 C 1.714434 5.994447 7.045705 4.523153 5.440983 24 C 2.542733 6.111909 6.619976 4.952348 5.915956 25 C 3.989325 7.100918 7.655705 6.409036 7.374320 26 C 4.705666 8.064332 9.002695 7.374486 8.331320 27 C 6.080911 9.115248 10.036141 8.708931 9.670814 28 C 6.766730 9.315121 9.904769 9.180268 10.145352 29 C 6.299618 8.505665 8.704454 8.434030 9.385373 30 C 4.983010 7.370169 7.497480 7.048899 7.999377 31 C 8.197665 10.559902 11.156631 10.608428 11.573046 32 H 7.361580 6.749549 5.444195 4.592655 3.649547 33 H 7.420136 7.277084 2.763059 4.940174 4.602364 34 H 3.020339 2.591755 4.487403 2.427917 2.779492 35 H 6.252627 2.667392 4.491046 6.024617 6.344370 36 H 3.734308 5.612577 3.021918 3.326653 4.056543 37 H 2.446132 6.592921 8.083352 5.293963 6.157518 38 H 4.432941 8.168790 9.356856 7.229678 8.159554 39 H 6.777875 9.927540 11.056975 9.500633 10.452827 40 H 7.123312 8.913646 8.831032 9.050152 9.980681 41 H 4.919710 6.874113 6.560278 6.602129 7.520918 42 H 5.273514 6.506830 2.257980 3.352411 3.524455 43 H 4.701541 6.969026 3.831067 2.598250 2.702390 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179795 6.620288 6.150426 0.000000 10 N 15.675322 14.237300 13.681894 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408456 12 C 1.322811 2.200085 1.340435 7.192821 14.600902 13 C 3.609778 2.432694 1.452947 4.913501 12.373309 14 C 4.480031 2.870681 2.438154 3.779272 11.382429 15 C 4.920206 3.733274 3.284908 3.583783 10.937181 16 C 5.540582 4.214361 4.201185 3.987109 11.053321 17 C 6.129951 5.168339 5.137741 4.764581 11.237348 18 C 6.401285 5.841176 5.510308 5.019192 11.068009 19 C 5.660067 5.353046 4.748572 4.984196 11.299110 20 C 4.759449 4.262496 3.534948 4.476952 11.385016 21 C 5.776296 4.330839 3.759663 2.408743 9.954526 22 C 7.082728 5.393567 5.046729 1.301571 8.877423 23 C 9.192679 7.256218 7.183626 2.307075 7.767973 24 C 9.298500 7.566934 7.257404 1.377009 6.865712 25 C 10.624843 8.980263 8.586810 2.459437 5.389943 26 C 11.804059 10.040033 9.744988 3.737118 4.831753 27 C 13.037230 11.342110 10.982277 4.876708 3.509237 28 C 13.209746 11.690751 11.193880 5.074623 2.595205 29 C 12.175858 10.803573 10.209441 4.229432 3.510142 30 C 10.849857 9.430171 8.869373 2.845906 4.832852 31 C 14.567793 13.096797 12.564546 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560900 16.157615 33 H 2.150605 3.228113 2.128866 7.340350 14.523647 34 H 5.852010 4.199247 4.459646 4.091598 11.162820 35 H 7.436386 6.922622 6.593577 5.452712 10.782569 36 H 6.025198 4.877268 4.034289 2.572547 9.729378 37 H 10.053636 8.034615 8.076671 3.349953 7.730835 38 H 11.848685 9.954045 9.787921 4.091144 5.633081 39 H 13.947636 12.179436 11.880914 5.839062 3.491421 40 H 12.490689 11.277778 10.588494 4.862312 3.493120 41 H 10.072690 8.805417 8.150390 2.479531 5.649043 42 H 3.933691 3.307774 2.068832 4.963543 12.162941 43 H 4.155324 2.793129 2.085135 5.137890 12.490884 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056005 3.614082 1.517783 0.000000 15 C 4.654850 4.120623 2.693073 1.573478 0.000000 16 C 5.038184 5.037464 3.893088 2.590238 1.478392 17 C 5.759783 5.733849 4.989418 3.827471 2.450419 18 C 6.331677 5.873817 5.309212 4.374399 2.812933 19 C 5.818013 4.965170 4.518236 3.898671 2.437181 20 C 4.878545 3.906474 3.186190 2.687681 1.468869 21 C 5.475390 4.790910 2.598835 1.468530 1.585099 22 C 6.609712 6.175654 3.886448 2.620482 2.680351 23 C 8.506556 8.407133 6.088699 4.793844 4.887822 24 C 8.795546 8.379670 6.047582 4.835642 4.717454 25 C 10.194086 9.650832 7.331270 6.190362 5.944774 26 C 11.282934 10.868213 8.495771 7.333908 7.184834 27 C 12.573554 12.061113 9.705413 8.585063 8.351775 28 C 12.879494 12.170499 9.899573 8.852739 8.472475 29 C 11.946567 11.104263 8.927271 7.939526 7.458273 30 C 10.582907 9.801021 7.599478 6.570234 6.128393 31 C 14.275233 13.507077 11.260944 10.247770 9.827307 32 H 1.080222 3.136797 4.463228 4.872365 5.422557 33 H 3.150749 1.079561 2.876238 4.063182 4.429519 34 H 5.114289 5.456712 4.160450 2.759038 2.218837 35 H 7.388892 6.923179 6.350475 5.378567 3.808661 36 H 5.948079 4.887853 2.756671 2.177050 2.211845 37 H 9.280634 9.331251 7.031295 5.734904 5.865354 38 H 11.217273 10.980710 8.581515 7.387986 7.381966 39 H 13.426792 12.996857 10.610770 9.476784 9.301060 40 H 12.369684 11.384684 9.321317 8.419792 7.838571 41 H 9.905304 8.995753 6.904411 5.948984 5.399718 42 H 4.146002 2.666483 1.086265 2.176918 2.909634 43 H 3.904389 3.175232 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639435 3.736326 4.063111 3.647045 2.644789 22 C 3.099932 4.140122 4.651122 4.587265 3.859702 23 C 4.749010 5.598101 6.322291 6.625518 6.125568 24 C 4.816346 5.540986 5.958143 6.140089 5.726271 25 C 6.051682 6.590542 6.814247 7.020227 6.768558 26 C 7.167263 7.706658 8.040074 8.342160 8.096238 27 C 8.355350 8.782905 8.981261 9.285606 9.141809 28 C 8.586459 8.895732 8.866601 9.092101 9.055714 29 C 7.689932 7.958298 7.780375 7.903503 7.898081 30 C 6.382054 6.755472 6.678031 6.777922 6.667331 31 C 9.942722 10.175600 10.060929 10.290329 10.328290 32 H 5.565078 6.211102 6.909994 6.552796 5.720067 33 H 5.519524 6.128492 6.022471 4.935703 3.927297 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389708 4.380090 3.703763 2.710570 37 H 5.578366 6.372512 7.184022 7.592897 7.136255 38 H 7.267366 7.897197 8.411177 8.766370 8.440122 39 H 9.239966 9.677521 9.946962 10.301773 10.149779 40 H 8.149532 8.314472 7.949890 7.997596 8.087897 41 H 5.790878 6.124806 5.892715 5.867812 5.777433 42 H 4.306614 5.248781 5.273360 4.272657 2.967532 43 H 4.679047 5.877250 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721360 3.029044 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794738 29 C 6.491332 5.521347 4.950598 3.765263 2.421938 30 C 5.131743 4.136489 3.768437 2.486132 1.399973 31 C 8.829005 7.727454 6.621138 5.705849 4.230074 32 H 6.300761 7.323045 9.049690 9.458544 10.885549 33 H 5.007833 6.460117 8.795752 8.607184 9.783353 34 H 2.958769 3.073032 4.309336 4.679928 6.007701 35 H 4.901605 5.297824 6.721011 6.270078 6.935916 36 H 1.085128 2.129155 4.479519 3.911478 4.949057 37 H 4.931959 3.482944 1.080086 2.211126 2.943510 38 H 6.288578 4.840792 2.737954 2.738087 2.162528 39 H 8.220292 6.865581 5.071767 4.653484 3.404588 40 H 6.952174 6.157070 5.889968 4.632744 3.404698 41 H 4.482504 3.743044 4.034690 2.678468 2.147337 42 H 2.758340 4.153780 6.486902 6.217216 7.368747 43 H 3.079320 4.114851 6.092306 6.150184 7.437988 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916816 13.233457 13.607446 12.724207 11.350960 33 H 11.054328 12.178776 12.173422 11.038274 9.790377 34 H 6.978904 8.239959 8.644968 7.892809 6.566273 35 H 8.115230 8.935472 8.728594 7.652108 6.682391 36 H 6.252249 7.321423 7.322270 6.251601 4.964209 37 H 2.923184 4.253366 5.283253 5.303829 4.304288 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610641 9.731574 9.776925 8.708657 7.441609 43 H 8.506156 9.732165 10.013832 9.130655 7.814669 31 32 33 34 35 31 C 0.000000 32 H 15.015950 0.000000 33 H 13.462107 4.166288 0.000000 34 H 10.032644 5.508589 6.080836 0.000000 35 H 9.832979 7.931999 7.018376 4.190829 0.000000 36 H 8.640090 6.871128 4.871149 3.968230 5.152910 37 H 6.623097 9.745346 9.773915 5.012573 7.523092 38 H 4.583196 11.782325 11.260477 6.919310 8.556556 39 H 2.675308 14.049693 13.151001 9.044144 9.888493 40 H 2.676166 13.188666 11.224751 8.475794 7.744435 41 H 4.596527 10.717827 8.918620 6.129834 5.928014 42 H 11.084915 5.195144 2.573225 4.783074 6.261054 43 H 11.377288 4.811192 3.529848 4.756750 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590244 2.280099 0.000000 39 H 8.311048 4.707120 2.454274 0.000000 40 H 6.582357 6.321494 4.956177 4.302434 0.000000 41 H 4.185637 4.775815 4.295743 4.955199 2.475998 42 H 2.492355 7.493157 8.823844 10.686764 8.987087 43 H 3.221969 6.970021 8.510250 10.583712 9.587270 41 42 43 41 H 0.000000 42 H 6.647861 0.000000 43 H 7.215500 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252939 0.0642914 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3145985551 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2804675759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000009 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1804 1312. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001643 -0.000000223 0.000000074 2 9 -0.000000197 -0.000002503 -0.000000200 3 9 -0.000001363 0.000001143 -0.000000043 4 8 0.000001525 0.000000579 0.000000152 5 1 0.000001713 0.000000663 0.000000160 6 7 0.000000410 0.000001831 0.000000279 7 7 0.000001196 0.000001276 0.000000143 8 7 0.000000582 0.000001898 0.000000252 9 7 0.000000100 -0.000000016 -0.000000085 10 7 -0.000001743 -0.000001475 -0.000000135 11 6 0.000001277 0.000001532 0.000000123 12 6 0.000000033 0.000002158 -0.000000065 13 6 0.000000382 0.000001894 0.000000247 14 6 0.000000527 0.000000920 0.000000119 15 6 -0.000000238 0.000000069 0.000000067 16 6 0.000000116 -0.000000855 -0.000000070 17 6 -0.000000370 -0.000001680 -0.000000136 18 6 -0.000001548 -0.000001330 -0.000000240 19 6 -0.000001824 -0.000000522 -0.000000165 20 6 -0.000001153 0.000000217 -0.000000030 21 6 0.000000039 0.000000686 0.000000046 22 6 0.000000504 0.000000156 0.000000018 23 6 0.000001405 -0.000000757 0.000000045 24 6 0.000000466 -0.000000491 0.000000024 25 6 0.000000038 -0.000000692 -0.000000050 26 6 0.000000485 -0.000001041 0.000000022 27 6 0.000000096 -0.000001056 -0.000000044 28 6 -0.000000896 -0.000001065 -0.000000039 29 6 -0.000001446 -0.000000881 0.000000016 30 6 -0.000000929 -0.000000512 -0.000000058 31 6 -0.000001255 -0.000001484 -0.000000538 32 1 0.000001708 0.000001127 0.000000228 33 1 -0.000000663 0.000002513 0.000000152 34 1 0.000000898 -0.000001029 -0.000000028 35 1 -0.000001969 -0.000002008 -0.000000245 36 1 -0.000000536 0.000001123 0.000000041 37 1 0.000001959 -0.000001090 0.000000076 38 1 0.000001289 -0.000001128 -0.000000019 39 1 0.000000500 -0.000001487 -0.000000119 40 1 -0.000002135 -0.000000716 -0.000000199 41 1 -0.000001330 -0.000000310 -0.000000121 42 1 -0.000000289 0.000002197 0.000000123 43 1 0.000000991 0.000002370 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002513 RMS 0.000001000 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 0.000000077 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= -4.05D-11 DEPred=-8.14D-12 R= 4.97D+00 Trust test= 4.97D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.48916245D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22151 0.77849 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 -0.00000 0.00000 -0.00000 3.23981 R3 2.53751 0.00000 -0.00000 0.00000 -0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 -0.00000 2.55204 R5 1.84808 0.00000 -0.00000 0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 -0.00000 0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 -0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 -0.00000 0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 -0.00000 0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 0.00000 2.73613 R29 2.55419 0.00000 -0.00000 0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.52677 0.00000 -0.00000 0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 -0.00000 0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 -0.00000 0.00000 -0.00000 2.05059 R34 2.58404 0.00000 -0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 -0.00000 0.00000 -0.00000 2.04107 R36 2.78908 0.00000 0.00000 0.00000 0.00000 2.78909 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 0.00000 -0.00000 0.00000 -0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 -0.00000 0.00000 -0.00000 2.04836 R43 2.64389 -0.00000 -0.00000 0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 -0.00000 0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 -0.00000 0.00000 -0.00000 2.04857 R47 2.04719 0.00000 -0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 -0.00000 0.00000 1.55404 A2 1.86592 -0.00000 -0.00000 0.00000 -0.00000 1.86592 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-0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.394142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708043 5.250768 7.303183 2 9 0 -1.091592 8.017435 3.885119 3 9 0 3.926310 9.708388 4.030389 4 8 0 3.114443 5.636643 4.849346 5 1 0 3.289063 5.419101 3.912015 6 7 0 5.231365 7.470080 0.931308 7 7 0 4.367664 6.040622 2.442244 8 7 0 4.965572 7.083330 3.067008 9 7 0 2.060504 7.508361 8.471417 10 7 0 -0.517356 9.401910 15.385928 11 6 0 4.551031 6.321896 1.164622 12 6 0 5.469503 7.922557 2.151301 13 6 0 4.957399 7.164375 4.517669 14 6 0 3.556729 6.923841 5.050520 15 6 0 2.444202 8.031709 4.946870 16 6 0 1.085418 7.559529 4.605705 17 6 0 0.142481 8.435579 4.209632 18 6 0 0.383053 9.854997 4.363879 19 6 0 1.672013 10.260671 4.334249 20 6 0 2.684663 9.396684 4.460454 21 6 0 3.107266 7.546342 6.302341 22 6 0 2.326234 6.878741 7.363693 23 6 0 1.051667 5.472469 8.871400 24 6 0 1.337722 6.723962 9.342313 25 6 0 0.940409 7.282706 10.649328 26 6 0 0.404754 6.470880 11.657039 27 6 0 0.025971 7.010880 12.875446 28 6 0 0.185264 8.382411 13.105131 29 6 0 0.725891 9.203145 12.109356 30 6 0 1.099077 8.652048 10.893567 31 6 0 -0.203289 8.946351 14.366553 32 1 0 4.181113 5.675183 0.382444 33 1 0 5.988392 8.832238 2.413380 34 1 0 0.853050 6.506313 4.692628 35 1 0 -0.451600 10.488745 4.658434 36 1 0 3.749295 8.320850 6.709082 37 1 0 0.490820 4.681462 9.347154 38 1 0 0.289801 5.404133 11.500330 39 1 0 -0.386524 6.375179 13.650472 40 1 0 0.849871 10.264916 12.289510 41 1 0 1.518201 9.281365 10.117754 42 1 0 5.348587 8.135727 4.806498 43 1 0 5.602516 6.381474 4.924289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213019 0.000000 3 F 5.958378 5.297148 0.000000 4 O 2.854501 4.928350 4.231895 0.000000 5 H 3.745395 5.093349 4.337981 0.977960 0.000000 6 N 7.611829 7.000314 4.039492 4.816002 4.106539 7 N 5.596980 5.982739 4.021133 2.743703 1.926109 8 N 5.649333 6.183131 2.983136 2.948952 2.508860 9 N 2.566267 5.588292 5.295666 4.211118 5.163576 10 N 9.354953 11.598065 12.197883 11.763789 12.728011 11 C 6.849221 6.489619 4.480092 4.013795 3.155277 12 C 6.915846 6.786980 3.016888 4.248666 3.757888 13 C 4.688208 6.141509 2.787936 2.416706 2.489206 14 C 3.360254 4.915384 2.988471 1.375851 1.905801 15 C 3.718572 3.691797 2.418230 2.488991 2.934355 16 C 3.604778 2.338439 3.608220 2.806028 3.149395 17 C 4.707873 1.342792 3.996191 4.132292 4.369061 18 C 5.620856 2.404251 3.561935 5.048829 5.322240 19 C 5.823658 3.587666 2.340769 4.871095 5.121907 20 C 5.120890 4.061212 1.350482 3.804452 4.060449 21 C 2.868653 4.867783 3.241457 2.399624 3.204975 22 C 1.742446 5.007858 4.655971 2.913078 3.869324 23 C 1.714434 5.994448 7.045706 4.523153 5.440982 24 C 2.542733 6.111923 6.619979 4.952348 5.915955 25 C 3.989326 7.100943 7.655710 6.409035 7.374319 26 C 4.705666 8.064343 9.002700 7.374486 8.331319 27 C 6.080911 9.115267 10.036147 8.708930 9.670813 28 C 6.766730 9.315159 9.904776 9.180267 10.145351 29 C 6.299619 8.505717 8.704462 8.434029 9.385373 30 C 4.983011 7.370217 7.497487 7.048898 7.999378 31 C 8.197665 10.559945 11.156638 10.608428 11.573045 32 H 7.361578 6.749541 5.444187 4.592656 3.649548 33 H 7.420141 7.277094 2.763067 4.940177 4.602367 34 H 3.020331 2.591755 4.487402 2.427917 2.779487 35 H 6.252613 2.667392 4.491046 6.024617 6.344367 36 H 3.734310 5.612577 3.021918 3.326653 4.056543 37 H 2.446132 6.592918 8.083352 5.293963 6.157517 38 H 4.432941 8.168784 9.356860 7.229678 8.159553 39 H 6.777875 9.927550 11.056981 9.500633 10.452826 40 H 7.123313 8.913711 8.831041 9.050151 9.980681 41 H 4.919711 6.874175 6.560286 6.602129 7.520919 42 H 5.273517 6.506830 2.257982 3.352411 3.524456 43 H 4.701548 6.969026 3.831067 2.598249 2.702392 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179797 6.620285 6.150424 0.000000 10 N 15.675324 14.237297 13.681890 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408458 12 C 1.322811 2.200085 1.340435 7.192823 14.600901 13 C 3.609779 2.432694 1.452947 4.913497 12.373300 14 C 4.480032 2.870678 2.438154 3.779271 11.382427 15 C 4.920208 3.733268 3.284907 3.583790 10.937193 16 C 5.540584 4.214354 4.201184 3.987122 11.053346 17 C 6.129954 5.168332 5.137741 4.764595 11.237383 18 C 6.401289 5.841169 5.510308 5.019204 11.068043 19 C 5.660070 5.353040 4.748571 4.984205 11.299133 20 C 4.759450 4.262489 3.534946 4.476959 11.385031 21 C 5.776297 4.330837 3.759663 2.408743 9.954525 22 C 7.082729 5.393565 5.046729 1.301571 8.877422 23 C 9.192681 7.256217 7.183627 2.307075 7.767974 24 C 9.298503 7.566932 7.257403 1.377009 6.865712 25 C 10.624845 8.980261 8.586808 2.459437 5.389943 26 C 11.804062 10.040032 9.744988 3.737120 4.831753 27 C 13.037233 11.342108 10.982276 4.876709 3.509237 28 C 13.209748 11.690749 11.193877 5.074622 2.595205 29 C 12.175860 10.803570 10.209436 4.229430 3.510141 30 C 10.849860 9.430168 8.869368 2.845904 4.832852 31 C 14.567795 13.096795 12.564541 6.476512 1.159869 32 H 2.150799 2.100267 3.131315 8.560900 16.157618 33 H 2.150605 3.228113 2.128866 7.340352 14.523645 34 H 5.852010 4.199239 4.459645 4.091612 11.162847 35 H 7.436390 6.922616 6.593576 5.452724 10.782609 36 H 6.025198 4.877266 4.034289 2.572543 9.729371 37 H 10.053638 8.034615 8.076671 3.349953 7.730837 38 H 11.848688 9.954045 9.787924 4.091146 5.633081 39 H 13.947639 12.179434 11.880915 5.839063 3.491421 40 H 12.490691 11.277774 10.588486 4.862310 3.493120 41 H 10.072692 8.805414 8.150383 2.479528 5.649042 42 H 3.933690 3.307774 2.068832 4.963538 12.162929 43 H 4.155323 2.793132 2.085135 5.137883 12.490867 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614084 1.517783 0.000000 15 C 4.654846 4.120627 2.693073 1.573477 0.000000 16 C 5.038180 5.037468 3.893088 2.590238 1.478392 17 C 5.759779 5.733854 4.989418 3.827471 2.450419 18 C 6.331673 5.873823 5.309213 4.374399 2.812933 19 C 5.818009 4.965176 4.518236 3.898671 2.437181 20 C 4.878540 3.906478 3.186189 2.687681 1.468869 21 C 5.475389 4.790912 2.598835 1.468530 1.585099 22 C 6.609711 6.175656 3.886447 2.620482 2.680352 23 C 8.506556 8.407136 6.088700 4.793844 4.887821 24 C 8.795547 8.379671 6.047579 4.835642 4.717459 25 C 10.194087 9.650832 7.331265 6.190361 5.944782 26 C 11.282935 10.868215 8.495770 7.333909 7.184838 27 C 12.573555 12.061115 9.705410 8.585063 8.351782 28 C 12.879495 12.170499 9.899565 8.852738 8.472486 29 C 11.946568 11.104261 8.927259 7.939524 7.458288 30 C 10.582909 9.801020 7.599466 6.570232 6.128408 31 C 14.275234 13.507076 11.260935 10.247769 9.827319 32 H 1.080222 3.136796 4.463228 4.872364 5.422552 33 H 3.150749 1.079561 2.876238 4.063185 4.429526 34 H 5.114284 5.456714 4.160450 2.759039 2.218837 35 H 7.388889 6.923186 6.350475 5.378566 3.808660 36 H 5.948078 4.887854 2.756672 2.177050 2.211845 37 H 9.280635 9.331253 7.031296 5.734905 5.865353 38 H 11.217273 10.980715 8.581519 7.387989 7.381967 39 H 13.426792 12.996860 10.610770 9.476785 9.301064 40 H 12.369686 11.384680 9.321301 8.419789 7.838588 41 H 9.905306 8.995750 6.904395 5.948981 5.399736 42 H 4.146002 2.666483 1.086265 2.176917 2.909635 43 H 3.904390 3.175230 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348784 1.337110 0.000000 21 C 2.639436 3.736326 4.063110 3.647043 2.644789 22 C 3.099935 4.140125 4.651122 4.587264 3.859703 23 C 4.749011 5.598100 6.322288 6.625515 6.125568 24 C 4.816356 5.540998 5.958152 6.140095 5.726276 25 C 6.051698 6.590562 6.814264 7.020239 6.768566 26 C 7.167271 7.706666 8.040080 8.342165 8.096243 27 C 8.355362 8.782920 8.981274 9.285615 9.141816 28 C 8.586481 8.895761 8.866629 9.092121 9.055727 29 C 7.689962 7.958340 7.780415 7.903531 7.898098 30 C 6.382084 6.755510 6.678068 6.777948 6.667346 31 C 9.942746 10.175633 10.060960 10.290351 10.328304 32 H 5.565071 6.211096 6.909988 6.552789 5.720061 33 H 5.519532 6.128502 6.022484 4.935715 3.927306 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389707 4.380087 3.703760 2.710569 37 H 5.578365 6.372510 7.184018 7.592893 7.136253 38 H 7.267365 7.897192 8.411172 8.766367 8.440123 39 H 9.239974 9.677529 9.946969 10.301779 10.149784 40 H 8.149569 8.314524 7.949942 7.997632 8.087918 41 H 5.790916 6.124857 5.892766 5.867847 5.777454 42 H 4.306615 5.248781 5.273360 4.272657 2.967532 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588745 2.539757 1.475920 0.000000 26 C 6.093683 4.721361 3.029044 2.508473 1.400524 27 C 7.279204 5.973951 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794739 29 C 6.491330 5.521346 4.950599 3.765263 2.421938 30 C 5.131740 4.136488 3.768438 2.486132 1.399974 31 C 8.829004 7.727454 6.621139 5.705849 4.230074 32 H 6.300759 7.323044 9.049690 9.458545 10.885550 33 H 5.007837 6.460120 8.795756 8.607187 9.783355 34 H 2.958771 3.073038 4.309340 4.679941 6.007719 35 H 4.901602 5.297823 6.721006 6.270087 6.935936 36 H 1.085128 2.129155 4.479519 3.911475 4.949053 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288581 4.840794 2.737952 2.738088 2.162528 39 H 8.220293 6.865582 5.071766 4.653484 3.404588 40 H 6.952170 6.157069 5.889970 4.632744 3.404698 41 H 4.482500 3.743043 4.034692 2.678468 2.147337 42 H 2.758340 4.153779 6.486902 6.217213 7.368741 43 H 3.079321 4.114850 6.092307 6.150179 7.437979 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916817 13.233458 13.607449 12.724211 11.350964 33 H 11.054332 12.178778 12.173421 11.038272 9.790375 34 H 6.978914 8.239973 8.644992 7.892840 6.566303 35 H 8.115236 8.935487 8.728628 7.652157 6.682435 36 H 6.252250 7.321422 7.322264 6.251590 4.964198 37 H 2.923182 4.253366 5.283255 5.303832 4.304291 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610640 9.731570 9.776915 8.708642 7.441595 43 H 8.506154 9.732159 10.013818 9.130634 7.814649 31 32 33 34 35 31 C 0.000000 32 H 15.015953 0.000000 33 H 13.462105 4.166288 0.000000 34 H 10.032670 5.508582 6.080842 0.000000 35 H 9.833017 7.931993 7.018389 4.190829 0.000000 36 H 8.640083 6.871126 4.871152 3.968232 5.152907 37 H 6.623099 9.745347 9.773918 5.012575 7.523085 38 H 4.583196 11.782324 11.260484 6.919310 8.556547 39 H 2.675308 14.049693 13.151005 9.044153 9.888500 40 H 2.676166 13.188671 11.224746 8.475831 7.744499 41 H 4.596527 10.717831 8.918615 6.129872 5.928074 42 H 11.084904 5.195144 2.573226 4.783075 6.261054 43 H 11.377272 4.811194 3.529845 4.756750 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590250 2.280093 0.000000 39 H 8.311049 4.707118 2.454274 0.000000 40 H 6.582343 6.321498 4.956177 4.302434 0.000000 41 H 4.185620 4.775819 4.295743 4.955198 2.475997 42 H 2.492355 7.493158 8.823849 10.686763 8.987067 43 H 3.221970 6.970023 8.510256 10.583710 9.587244 41 42 43 41 H 0.000000 42 H 6.647841 0.000000 43 H 7.215475 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252934 0.0642912 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3142479017 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2801169311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000003 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3335 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3234 3108. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001664 -0.000000328 0.000000122 2 9 -0.000000089 -0.000002474 -0.000000154 3 9 -0.000001460 0.000001100 -0.000000002 4 8 0.000001510 0.000000624 0.000000100 5 1 0.000001725 0.000000656 0.000000195 6 7 0.000000381 0.000001955 0.000000093 7 7 0.000001414 0.000001410 0.000000184 8 7 0.000000532 0.000001806 0.000000159 9 7 -0.000000042 0.000000007 0.000000002 10 7 -0.000001741 -0.000001497 -0.000000209 11 6 0.000001162 0.000001378 0.000000251 12 6 -0.000000007 0.000002113 0.000000217 13 6 0.000000445 0.000001937 0.000000090 14 6 0.000000479 0.000000708 0.000000090 15 6 -0.000000093 0.000000288 0.000000031 16 6 0.000000082 -0.000000893 -0.000000054 17 6 -0.000000608 -0.000001675 -0.000000197 18 6 -0.000001477 -0.000001339 -0.000000234 19 6 -0.000001699 -0.000000614 -0.000000126 20 6 -0.000001182 0.000000361 -0.000000140 21 6 0.000000142 0.000000708 0.000000050 22 6 0.000000466 0.000000139 0.000000050 23 6 0.000001467 -0.000000676 0.000000061 24 6 0.000000455 -0.000000513 0.000000015 25 6 0.000000050 -0.000000680 -0.000000060 26 6 0.000000596 -0.000001020 -0.000000047 27 6 0.000000131 -0.000001212 -0.000000046 28 6 -0.000000887 -0.000001131 -0.000000140 29 6 -0.000001440 -0.000000771 -0.000000153 30 6 -0.000000989 -0.000000603 -0.000000113 31 6 -0.000001342 -0.000001348 -0.000000220 32 1 0.000001702 0.000001125 0.000000181 33 1 -0.000000664 0.000002552 0.000000135 34 1 0.000000889 -0.000001112 -0.000000009 35 1 -0.000002003 -0.000001991 -0.000000249 36 1 -0.000000502 0.000001119 0.000000069 37 1 0.000001969 -0.000001076 0.000000062 38 1 0.000001353 -0.000001130 0.000000020 39 1 0.000000549 -0.000001498 -0.000000069 40 1 -0.000002214 -0.000000675 -0.000000203 41 1 -0.000001394 -0.000000299 -0.000000124 42 1 -0.000000296 0.000002188 0.000000134 43 1 0.000000965 0.000002380 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002552 RMS 0.000001005 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 0.000000029 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= 3.64D-12 DEPred=-3.39D-11 R=-1.07D-01 Trust test=-1.07D-01 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.67658904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75843 0.24157 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 0.00000 -0.00000 2.74567 R13 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D109 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.322557D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708050 5.250766 7.303185 2 9 0 -1.091593 8.017442 3.885132 3 9 0 3.926312 9.708387 4.030385 4 8 0 3.114441 5.636643 4.849344 5 1 0 3.289061 5.419101 3.912013 6 7 0 5.231363 7.470078 0.931305 7 7 0 4.367662 6.040621 2.442241 8 7 0 4.965571 7.083328 3.067005 9 7 0 2.060507 7.508360 8.471417 10 7 0 -0.517367 9.401913 15.385922 11 6 0 4.551028 6.321895 1.164619 12 6 0 5.469502 7.922554 2.151298 13 6 0 4.957400 7.164373 4.517667 14 6 0 3.556730 6.923840 5.050518 15 6 0 2.444205 8.031710 4.946872 16 6 0 1.085419 7.559532 4.605710 17 6 0 0.142481 8.435584 4.209641 18 6 0 0.383056 9.855001 4.363890 19 6 0 1.672017 10.260673 4.334256 20 6 0 2.684667 9.396684 4.460456 21 6 0 3.107270 7.546340 6.302342 22 6 0 2.326238 6.878739 7.363694 23 6 0 1.051672 5.472467 8.871401 24 6 0 1.337725 6.723961 9.342313 25 6 0 0.940410 7.282705 10.649327 26 6 0 0.404759 6.470879 11.657040 27 6 0 0.025973 7.010880 12.875446 28 6 0 0.185259 8.382412 13.105128 29 6 0 0.725881 9.203146 12.109351 30 6 0 1.099070 8.652049 10.893562 31 6 0 -0.203297 8.946353 14.366548 32 1 0 4.181109 5.675182 0.382441 33 1 0 5.988392 8.832235 2.413377 34 1 0 0.853050 6.506316 4.692633 35 1 0 -0.451595 10.488751 4.658449 36 1 0 3.749301 8.320847 6.709082 37 1 0 0.490825 4.681459 9.347156 38 1 0 0.289812 5.404131 11.500333 39 1 0 -0.386518 6.375179 13.650473 40 1 0 0.849855 10.264918 12.289503 41 1 0 1.518191 9.281367 10.117748 42 1 0 5.348589 8.135724 4.806494 43 1 0 5.602516 6.381472 4.924285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213021 0.000000 3 F 5.958380 5.297147 0.000000 4 O 2.854500 4.928350 4.231895 0.000000 5 H 3.745395 5.093352 4.337980 0.977960 0.000000 6 N 7.611829 7.000319 4.039490 4.816002 4.106539 7 N 5.596980 5.982744 4.021132 2.743703 1.926109 8 N 5.649332 6.183134 2.983136 2.948951 2.508859 9 N 2.566267 5.588284 5.295669 4.211118 5.163576 10 N 9.354952 11.598046 12.197886 11.763790 12.728011 11 C 6.849221 6.489626 4.480091 4.013795 3.155276 12 C 6.915845 6.786984 3.016886 4.248665 3.757887 13 C 4.688207 6.141510 2.787937 2.416706 2.489206 14 C 3.360253 4.915384 2.988472 1.375851 1.905801 15 C 3.718573 3.691797 2.418230 2.488991 2.934355 16 C 3.604780 2.338439 3.608220 2.806028 3.149396 17 C 4.707875 1.342792 3.996190 4.132292 4.369064 18 C 5.620858 2.404252 3.561935 5.048829 5.322242 19 C 5.823660 3.587665 2.340769 4.871094 5.121907 20 C 5.120892 4.061213 1.350482 3.804452 4.060449 21 C 2.868653 4.867782 3.241460 2.399624 3.204975 22 C 1.742446 5.007855 4.655974 2.913078 3.869325 23 C 1.714434 5.994444 7.045708 4.523152 5.440982 24 C 2.542733 6.111915 6.619982 4.952348 5.915956 25 C 3.989325 7.100931 7.655713 6.409035 7.374319 26 C 4.705666 8.064334 9.002703 7.374486 8.331319 27 C 6.080911 9.115255 10.036149 8.708930 9.670813 28 C 6.766730 9.315143 9.904779 9.180268 10.145351 29 C 6.299619 8.505697 8.704465 8.434030 9.385373 30 C 4.983010 7.370199 7.497490 7.048898 7.999378 31 C 8.197665 10.559926 11.156641 10.608428 11.573045 32 H 7.361579 6.749549 5.444185 4.592656 3.649548 33 H 7.420140 7.277098 2.763066 4.940177 4.602367 34 H 3.020333 2.591756 4.487401 2.427917 2.779488 35 H 6.252613 2.667393 4.491046 6.024616 6.344369 36 H 3.734309 5.612576 3.021923 3.326654 4.056543 37 H 2.446132 6.592915 8.083355 5.293963 6.157517 38 H 4.432941 8.168779 9.356862 7.229677 8.159554 39 H 6.777875 9.927540 11.056983 9.500633 10.452826 40 H 7.123313 8.913687 8.831044 9.050151 9.980681 41 H 4.919711 6.874154 6.560289 6.602129 7.520919 42 H 5.273516 6.506831 2.257983 3.352411 3.524456 43 H 4.701546 6.969027 3.831068 2.598250 2.702392 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179797 6.620286 6.150425 0.000000 10 N 15.675325 14.237298 13.681892 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408458 12 C 1.322811 2.200085 1.340435 7.192824 14.600903 13 C 3.609778 2.432694 1.452947 4.913498 12.373303 14 C 4.480032 2.870679 2.438154 3.779272 11.382428 15 C 4.920209 3.733270 3.284908 3.583788 10.937189 16 C 5.540587 4.214357 4.201186 3.987118 11.053337 17 C 6.129959 5.168337 5.137744 4.764588 11.237368 18 C 6.401294 5.841174 5.510311 5.019197 11.068028 19 C 5.660073 5.353042 4.748573 4.984200 11.299124 20 C 4.759451 4.262491 3.534947 4.476958 11.385027 21 C 5.776298 4.330838 3.759663 2.408743 9.954525 22 C 7.082730 5.393566 5.046729 1.301571 8.877422 23 C 9.192681 7.256217 7.183627 2.307075 7.767973 24 C 9.298503 7.566932 7.257403 1.377009 6.865712 25 C 10.624846 8.980261 8.586809 2.459437 5.389942 26 C 11.804062 10.040032 9.744989 3.737119 4.831753 27 C 13.037233 11.342109 10.982276 4.876708 3.509237 28 C 13.209749 11.690750 11.193878 5.074622 2.595204 29 C 12.175861 10.803571 10.209438 4.229431 3.510141 30 C 10.849860 9.430169 8.869370 2.845904 4.832852 31 C 14.567796 13.096795 12.564543 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157618 33 H 2.150605 3.228113 2.128866 7.340353 14.523648 34 H 5.852012 4.199242 4.459646 4.091608 11.162838 35 H 7.436396 6.922620 6.593579 5.452715 10.782588 36 H 6.025199 4.877267 4.034290 2.572545 9.729373 37 H 10.053638 8.034614 8.076671 3.349953 7.730836 38 H 11.848688 9.954045 9.787923 4.091146 5.633081 39 H 13.947639 12.179435 11.880915 5.839063 3.491421 40 H 12.490692 11.277775 10.588489 4.862311 3.493120 41 H 10.072693 8.805415 8.150386 2.479529 5.649042 42 H 3.933690 3.307774 2.068831 4.963540 12.162933 43 H 4.155323 2.793132 2.085135 5.137884 12.490872 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614085 1.517783 0.000000 15 C 4.654848 4.120628 2.693073 1.573477 0.000000 16 C 5.038184 5.037470 3.893089 2.590238 1.478392 17 C 5.759785 5.733858 4.989419 3.827471 2.450420 18 C 6.331679 5.873827 5.309213 4.374399 2.812933 19 C 5.818013 4.965178 4.518235 3.898670 2.437180 20 C 4.878542 3.906479 3.186189 2.687681 1.468869 21 C 5.475390 4.790912 2.598835 1.468531 1.585098 22 C 6.609712 6.175656 3.886447 2.620482 2.680352 23 C 8.506556 8.407136 6.088699 4.793844 4.887821 24 C 8.795547 8.379672 6.047580 4.835642 4.717457 25 C 10.194087 9.650833 7.331267 6.190361 5.944779 26 C 11.282935 10.868216 8.495771 7.333909 7.184837 27 C 12.573555 12.061116 9.705411 8.585063 8.351779 28 C 12.879496 12.170500 9.899567 8.852738 8.472482 29 C 11.946569 11.104263 8.927262 7.939525 7.458283 30 C 10.582909 9.801022 7.599470 6.570233 6.128404 31 C 14.275234 13.507078 11.260938 10.247769 9.827315 32 H 1.080222 3.136797 4.463228 4.872365 5.422554 33 H 3.150749 1.079561 2.876238 4.063185 4.429526 34 H 5.114287 5.456716 4.160450 2.759038 2.218837 35 H 7.388895 6.923190 6.350474 5.378566 3.808660 36 H 5.948079 4.887855 2.756671 2.177050 2.211845 37 H 9.280635 9.331253 7.031295 5.734905 5.865353 38 H 11.217273 10.980715 8.581518 7.387988 7.381966 39 H 13.426792 12.996860 10.610770 9.476785 9.301062 40 H 12.369686 11.384683 9.321306 8.419790 7.838583 41 H 9.905306 8.995752 6.904400 5.948982 5.399731 42 H 4.146002 2.666483 1.086265 2.176917 2.909634 43 H 3.904390 3.175230 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639435 3.736325 4.063109 3.647042 2.644789 22 C 3.099934 4.140122 4.651120 4.587263 3.859703 23 C 4.749010 5.598097 6.322286 6.625514 6.125568 24 C 4.816352 5.540991 5.958146 6.140091 5.726275 25 C 6.051692 6.590552 6.814255 7.020233 6.768565 26 C 7.167267 7.706660 8.040074 8.342161 8.096242 27 C 8.355356 8.782912 8.981265 9.285610 9.141815 28 C 8.586473 8.895749 8.866616 9.092113 9.055724 29 C 7.689952 7.958324 7.780399 7.903521 7.898094 30 C 6.382074 6.755496 6.678053 6.777938 6.667343 31 C 9.942737 10.175619 10.060946 10.290342 10.328301 32 H 5.565076 6.211102 6.909994 6.552793 5.720063 33 H 5.519533 6.128505 6.022486 4.935717 3.927307 34 H 1.082042 2.111934 3.397449 3.859318 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478512 4.389707 4.380087 3.703760 2.710571 37 H 5.578364 6.372508 7.184016 7.592892 7.136254 38 H 7.267363 7.897189 8.411168 8.766365 8.440123 39 H 9.239970 9.677522 9.946962 10.301774 10.149783 40 H 8.149557 8.314506 7.949923 7.997620 8.087913 41 H 5.790904 6.124839 5.892747 5.867835 5.777449 42 H 4.306614 5.248781 5.273360 4.272657 2.967532 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539757 1.475920 0.000000 26 C 6.093683 4.721361 3.029044 2.508473 1.400524 27 C 7.279204 5.973951 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794738 29 C 6.491331 5.521346 4.950599 3.765263 2.421938 30 C 5.131741 4.136489 3.768438 2.486132 1.399974 31 C 8.829004 7.727454 6.621138 5.705849 4.230073 32 H 6.300760 7.323045 9.049691 9.458545 10.885550 33 H 5.007838 6.460121 8.795756 8.607188 9.783356 34 H 2.958771 3.073036 4.309338 4.679937 6.007713 35 H 4.901600 5.297819 6.721002 6.270078 6.935923 36 H 1.085128 2.129155 4.479519 3.911477 4.949055 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288580 4.840793 2.737952 2.738088 2.162528 39 H 8.220293 6.865582 5.071766 4.653484 3.404588 40 H 6.952171 6.157069 5.889969 4.632744 3.404698 41 H 4.482501 3.743043 4.034691 2.678468 2.147337 42 H 2.758340 4.153779 6.486902 6.217214 7.368743 43 H 3.079320 4.114850 6.092306 6.150180 7.437981 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916817 13.233458 13.607448 12.724210 11.350963 33 H 11.054333 12.178780 12.173423 11.038275 9.790377 34 H 6.978910 8.239968 8.644984 7.892830 6.566294 35 H 8.115226 8.935474 8.728609 7.652134 6.682415 36 H 6.252250 7.321423 7.322267 6.251593 4.964202 37 H 2.923182 4.253366 5.283254 5.303831 4.304290 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610641 9.731572 9.776919 8.708646 7.441599 43 H 8.506154 9.732160 10.013822 9.130640 7.814654 31 32 33 34 35 31 C 0.000000 32 H 15.015952 0.000000 33 H 13.462108 4.166288 0.000000 34 H 10.032661 5.508585 6.080843 0.000000 35 H 9.832997 7.932000 7.018392 4.190829 0.000000 36 H 8.640086 6.871127 4.871153 3.968232 5.152905 37 H 6.623098 9.745347 9.773918 5.012573 7.523081 38 H 4.583196 11.782324 11.260483 6.919308 8.556542 39 H 2.675308 14.049693 13.151006 9.044149 9.888488 40 H 2.676166 13.188671 11.224750 8.475820 7.744472 41 H 4.596527 10.717831 8.918619 6.129861 5.928050 42 H 11.084908 5.195144 2.573225 4.783075 6.261052 43 H 11.377276 4.811194 3.529844 4.756751 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590249 2.280095 0.000000 39 H 8.311049 4.707118 2.454274 0.000000 40 H 6.582347 6.321497 4.956177 4.302434 0.000000 41 H 4.185625 4.775818 4.295743 4.955198 2.475998 42 H 2.492354 7.493158 8.823848 10.686764 8.987073 43 H 3.221969 6.970022 8.510254 10.583711 9.587251 41 42 43 41 H 0.000000 42 H 6.647846 0.000000 43 H 7.215481 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252936 0.0642913 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3143560051 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2802250325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000000 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 2355 1844. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2119. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2132 390. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001589 -0.000000363 0.000000079 2 9 -0.000000035 -0.000002484 -0.000000187 3 9 -0.000001461 0.000001087 0.000000069 4 8 0.000001529 0.000000603 0.000000123 5 1 0.000001723 0.000000662 0.000000192 6 7 0.000000451 0.000001940 0.000000021 7 7 0.000001443 0.000001495 0.000000222 8 7 0.000000515 0.000001754 0.000000127 9 7 -0.000000039 0.000000021 0.000000107 10 7 -0.000001697 -0.000001502 -0.000000185 11 6 0.000001123 0.000001338 0.000000271 12 6 -0.000000070 0.000002118 0.000000335 13 6 0.000000436 0.000001935 0.000000045 14 6 0.000000558 0.000000740 0.000000082 15 6 -0.000000102 0.000000296 -0.000000015 16 6 0.000000093 -0.000000943 -0.000000010 17 6 -0.000000708 -0.000001558 -0.000000199 18 6 -0.000001388 -0.000001422 -0.000000221 19 6 -0.000001750 -0.000000607 -0.000000157 20 6 -0.000001197 0.000000402 -0.000000133 21 6 0.000000134 0.000000650 0.000000086 22 6 0.000000447 0.000000104 0.000000039 23 6 0.000001469 -0.000000630 0.000000027 24 6 0.000000490 -0.000000504 -0.000000006 25 6 0.000000033 -0.000000674 -0.000000082 26 6 0.000000540 -0.000001006 -0.000000067 27 6 0.000000093 -0.000001181 -0.000000072 28 6 -0.000000882 -0.000001115 -0.000000103 29 6 -0.000001395 -0.000000804 -0.000000104 30 6 -0.000000946 -0.000000616 -0.000000109 31 6 -0.000001361 -0.000001357 -0.000000259 32 1 0.000001716 0.000001119 0.000000161 33 1 -0.000000668 0.000002559 0.000000117 34 1 0.000000885 -0.000001124 -0.000000007 35 1 -0.000002011 -0.000001978 -0.000000306 36 1 -0.000000513 0.000001150 0.000000055 37 1 0.000001982 -0.000001072 0.000000048 38 1 0.000001310 -0.000001121 0.000000002 39 1 0.000000515 -0.000001497 -0.000000079 40 1 -0.000002159 -0.000000683 -0.000000186 41 1 -0.000001354 -0.000000307 -0.000000111 42 1 -0.000000302 0.000002196 0.000000146 43 1 0.000000965 0.000002378 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002559 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000060 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= 6.82D-12 DEPred=-3.32D-12 R=-2.05D+00 Trust test=-2.05D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-9.47559008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 -0.00000 -0.00000 3.29274 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78909 R37 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27741 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 -0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87610 0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 -0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 -0.00000 0.00000 0.00000 0.00000 2.02658 A27 2.16561 0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00001 0.00001 2.07603 A30 2.09353 0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 -0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 -0.00000 0.00000 0.00000 0.00000 2.08296 A37 2.03795 0.00000 0.00000 0.00000 0.00000 2.03796 A38 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 0.00000 0.00000 -0.00000 -0.00000 2.16806 A40 2.12495 0.00000 0.00000 -0.00000 -0.00000 2.12495 A41 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 0.00000 0.00000 -0.00000 -0.00000 2.11427 A43 2.10335 -0.00000 0.00000 0.00000 0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 -0.00000 0.00000 0.00001 0.00001 2.13131 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 -0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 -0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07692 A61 2.10760 0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 -0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 -0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D4 3.12272 0.00000 0.00000 0.00001 0.00001 3.12272 D5 -0.84999 0.00000 0.00000 -0.00001 -0.00001 -0.85000 D6 1.68291 -0.00000 0.00000 -0.00001 -0.00001 1.68290 D7 2.90550 0.00000 0.00000 -0.00001 -0.00001 2.90548 D8 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D9 3.13431 0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00710 0.00000 0.00000 0.00000 0.00000 0.00711 D11 -3.13171 0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D13 3.11875 0.00000 0.00000 -0.00000 -0.00000 3.11875 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 -0.00000 0.00000 -0.00000 -0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D17 3.13467 -0.00000 0.00000 -0.00000 -0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D19 0.01826 -0.00000 0.00000 0.00000 0.00000 0.01826 D20 -0.84110 -0.00000 0.00000 0.00001 0.00001 -0.84110 D21 -2.99360 -0.00000 0.00000 0.00001 0.00001 -2.99360 D22 1.21646 -0.00000 0.00000 0.00000 0.00000 1.21646 D23 2.27305 -0.00000 0.00000 0.00000 0.00000 2.27306 D24 0.12056 -0.00000 0.00000 0.00000 0.00000 0.12056 D25 -1.95257 -0.00000 0.00000 0.00000 0.00000 -1.95257 D26 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D27 -3.13095 -0.00000 0.00000 -0.00001 -0.00001 -3.13095 D28 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D29 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D30 1.17441 -0.00000 0.00000 0.00001 0.00001 1.17441 D31 -1.31616 -0.00000 0.00000 0.00001 0.00001 -1.31615 D32 -2.62173 -0.00000 0.00000 0.00001 0.00001 -2.62172 D33 -2.99869 -0.00000 0.00000 0.00001 0.00001 -2.99868 D34 0.79394 -0.00000 0.00000 0.00001 0.00001 0.79395 D35 -0.51163 -0.00000 0.00000 0.00001 0.00001 -0.51163 D36 -0.90097 -0.00000 0.00000 0.00001 0.00001 -0.90096 D37 2.89165 -0.00000 0.00000 0.00001 0.00001 2.89166 D38 1.58609 -0.00000 0.00000 0.00001 0.00001 1.58609 D39 -0.03362 0.00000 0.00000 -0.00001 -0.00001 -0.03363 D40 -2.58405 0.00000 0.00000 -0.00001 -0.00001 -2.58406 D41 2.44632 0.00000 0.00000 -0.00001 -0.00001 2.44631 D42 -0.10411 0.00000 0.00000 -0.00001 -0.00001 -0.10412 D43 0.07995 -0.00000 0.00000 0.00001 0.00001 0.07996 D44 2.67474 -0.00000 0.00000 0.00000 0.00000 2.67475 D45 -2.39599 -0.00000 0.00000 0.00001 0.00001 -2.39598 D46 0.19881 -0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88748 0.00000 0.00000 0.00001 0.00001 -2.88747 D48 0.27080 0.00000 0.00000 0.00001 0.00001 0.27081 D49 -0.26608 0.00000 0.00000 0.00001 0.00001 -0.26607 D50 2.89220 -0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 0.00000 0.00000 0.00001 0.00001 2.29321 D52 -0.83170 0.00000 0.00000 0.00000 0.00000 -0.83170 D53 0.04287 -0.00000 0.00000 -0.00001 -0.00001 0.04286 D54 3.07869 -0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52965 -0.00000 0.00000 -0.00001 -0.00001 -2.52966 D56 0.50617 -0.00000 0.00000 -0.00001 -0.00001 0.50616 D57 1.20081 -0.00000 0.00000 -0.00002 -0.00002 1.20080 D58 -2.04655 -0.00000 0.00000 -0.00001 -0.00001 -2.04657 D59 -0.22920 -0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56898 -0.00000 0.00000 -0.00000 -0.00000 -2.56899 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69896 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 -0.00000 0.00000 0.00001 0.00001 2.78066 D74 -0.25188 -0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06327 -0.00000 0.00000 -0.00006 -0.00006 -0.06333 D76 3.06192 -0.00000 0.00000 -0.00006 -0.00006 3.06186 D77 1.27093 -0.00000 0.00000 -0.00006 -0.00006 1.27087 D78 -1.88706 -0.00000 0.00000 -0.00005 -0.00005 -1.88712 D79 -2.67956 -0.00000 0.00000 -0.00006 -0.00006 -2.67962 D80 0.44564 -0.00000 0.00000 -0.00005 -0.00005 0.44558 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00001 0.00001 3.13963 D83 -3.12179 -0.00000 0.00000 -0.00001 -0.00001 -3.12180 D84 0.00988 0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95348 -0.00000 0.00000 -0.00005 -0.00005 -2.95354 D86 0.18851 -0.00000 0.00000 -0.00005 -0.00005 0.18846 D87 0.19845 -0.00000 0.00000 -0.00006 -0.00006 0.19839 D88 -2.94274 -0.00000 0.00000 -0.00006 -0.00006 -2.94280 D89 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02158 -0.00000 0.00000 -0.00001 -0.00001 0.02157 D91 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12042 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00617 0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13582 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-5.346961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707969 5.250803 7.303161 2 9 0 -1.091592 8.017355 3.885001 3 9 0 3.926278 9.708402 4.030391 4 8 0 3.114456 5.636650 4.849366 5 1 0 3.289089 5.419102 3.912039 6 7 0 5.231406 7.470085 0.931338 7 7 0 4.367698 6.040632 2.442274 8 7 0 4.965588 7.083349 3.067038 9 7 0 2.060483 7.508374 8.471421 10 7 0 -0.517240 9.401881 15.385992 11 6 0 4.551080 6.321896 1.164653 12 6 0 5.469522 7.922574 2.151331 13 6 0 4.957394 7.164408 4.517699 14 6 0 3.556718 6.923858 5.050530 15 6 0 2.444174 8.031706 4.946846 16 6 0 1.085407 7.559497 4.605652 17 6 0 0.142464 8.435526 4.209541 18 6 0 0.383008 9.854949 4.363776 19 6 0 1.671962 10.260648 4.334177 20 6 0 2.684623 9.396679 4.460421 21 6 0 3.107222 7.546367 6.302336 22 6 0 2.326191 6.878763 7.363687 23 6 0 1.051608 5.472496 8.871385 24 6 0 1.337693 6.723977 9.342313 25 6 0 0.940406 7.282711 10.649341 26 6 0 0.404689 6.470893 11.657025 27 6 0 0.025936 7.010884 12.875446 28 6 0 0.185321 8.382398 13.105171 29 6 0 0.726009 9.203123 12.109422 30 6 0 1.099163 8.652035 10.893618 31 6 0 -0.203199 8.946329 14.366607 32 1 0 4.181178 5.675173 0.382475 33 1 0 5.988399 8.832262 2.413409 34 1 0 0.853054 6.506278 4.692582 35 1 0 -0.451665 10.488688 4.658299 36 1 0 3.749229 8.320893 6.709077 37 1 0 0.490754 4.681491 9.347134 38 1 0 0.289662 5.404159 11.500285 39 1 0 -0.386607 6.375190 13.650451 40 1 0 0.850059 10.264880 12.289607 41 1 0 1.518334 9.281347 10.117826 42 1 0 5.348563 8.135767 4.806524 43 1 0 5.602514 6.381519 4.924334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212981 0.000000 3 F 5.958364 5.297149 0.000000 4 O 2.854504 4.928346 4.231895 0.000000 5 H 3.745394 5.093331 4.337984 0.977960 0.000000 6 N 7.611829 7.000281 4.039499 4.816005 4.106544 7 N 5.596982 5.982703 4.021132 2.743703 1.926111 8 N 5.649340 6.183111 2.983138 2.948953 2.508863 9 N 2.566267 5.588371 5.295665 4.211115 5.163574 10 N 9.354955 11.598259 12.197889 11.763786 12.728012 11 C 6.849219 6.489578 4.480095 4.013797 3.155280 12 C 6.915851 6.786959 3.016894 4.248668 3.757892 13 C 4.688224 6.141503 2.787934 2.416706 2.489207 14 C 3.360258 4.915382 2.988467 1.375852 1.905801 15 C 3.718553 3.691797 2.418229 2.488990 2.934349 16 C 3.604748 2.338439 3.608222 2.806025 3.149382 17 C 4.707839 1.342792 3.996192 4.132289 4.369046 18 C 5.620825 2.404251 3.561935 5.048827 5.322228 19 C 5.823634 3.587667 2.340769 4.871094 5.121900 20 C 5.120870 4.061212 1.350482 3.804451 4.060446 21 C 2.868654 4.867790 3.241447 2.399623 3.204972 22 C 1.742446 5.007883 4.655963 2.913076 3.869322 23 C 1.714434 5.994467 7.045696 4.523153 5.440982 24 C 2.542733 6.111997 6.619975 4.952347 5.915955 25 C 3.989326 7.101057 7.655710 6.409033 7.374319 26 C 4.705666 8.064414 9.002699 7.374484 8.331317 27 C 6.080912 9.115369 10.036147 8.708928 9.670812 28 C 6.766732 9.315326 9.904780 9.180265 10.145352 29 C 6.299621 8.505928 8.704468 8.434027 9.385376 30 C 4.983013 7.370410 7.497491 7.048896 7.999380 31 C 8.197667 10.560128 11.156643 10.608425 11.573046 32 H 7.361572 6.749490 5.444189 4.592657 3.649550 33 H 7.420149 7.277083 2.763077 4.940180 4.602372 34 H 3.020301 2.591754 4.487404 2.427915 2.779472 35 H 6.252580 2.667392 4.491046 6.024615 6.344355 36 H 3.734318 5.612583 3.021901 3.326653 4.056543 37 H 2.446130 6.592929 8.083341 5.293964 6.157516 38 H 4.432941 8.168795 9.356858 7.229677 8.159551 39 H 6.777875 9.927625 11.056981 9.500630 10.452823 40 H 7.123316 8.913965 8.831049 9.050148 9.980685 41 H 4.919714 6.874409 6.560292 6.602127 7.520924 42 H 5.273532 6.506829 2.257977 3.352410 3.524458 43 H 4.701576 6.969019 3.831064 2.598246 2.702392 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186650 1.354645 0.000000 9 N 8.179797 6.620281 6.150418 0.000000 10 N 15.675325 14.237291 13.681873 7.618485 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408461 12 C 1.322811 2.200085 1.340435 7.192820 14.600888 13 C 3.609779 2.432694 1.452947 4.913485 12.373266 14 C 4.480031 2.870675 2.438153 3.779270 11.382422 15 C 4.920202 3.733256 3.284903 3.583815 10.937236 16 C 5.540567 4.214331 4.201173 3.987175 11.053443 17 C 6.129928 5.168302 5.137725 4.764665 11.237532 18 C 6.401263 5.841142 5.510293 5.019272 11.068196 19 C 5.660052 5.353020 4.748561 4.984251 11.299235 20 C 4.759443 4.262477 3.534941 4.476983 11.385081 21 C 5.776296 4.330833 3.759663 2.408742 9.954520 22 C 7.082729 5.393562 5.046728 1.301571 8.877422 23 C 9.192682 7.256217 7.183629 2.307075 7.767977 24 C 9.298504 7.566930 7.257400 1.377009 6.865712 25 C 10.624846 8.980258 8.586801 2.459436 5.389943 26 C 11.804065 10.040030 9.744988 3.737123 4.831753 27 C 13.037235 11.342105 10.982271 4.876711 3.509238 28 C 13.209750 11.690744 11.193864 5.074621 2.595204 29 C 12.175860 10.803564 10.209416 4.229426 3.510141 30 C 10.849860 9.430163 8.869351 2.845898 4.832852 31 C 14.567796 13.096789 12.564526 6.476510 1.159869 32 H 2.150799 2.100267 3.131315 8.560901 16.157631 33 H 2.150605 3.228112 2.128866 7.340349 14.523626 34 H 5.851995 4.199218 4.459634 4.091663 11.162941 35 H 7.436363 6.922588 6.593562 5.452803 10.782804 36 H 6.025196 4.877264 4.034290 2.572530 9.729345 37 H 10.053639 8.034615 8.076674 3.349953 7.730844 38 H 11.848693 9.954046 9.787933 4.091154 5.633080 39 H 13.947641 12.179432 11.880914 5.839067 3.491422 40 H 12.490690 11.277766 10.588460 4.862303 3.493119 41 H 10.072692 8.805408 8.150360 2.479517 5.649042 42 H 3.933691 3.307774 2.068832 4.963524 12.162888 43 H 4.155323 2.793134 2.085136 5.137861 12.490808 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056002 3.614084 1.517783 0.000000 15 C 4.654835 4.120624 2.693074 1.573477 0.000000 16 C 5.038157 5.037458 3.893085 2.590238 1.478392 17 C 5.759745 5.733837 4.989413 3.827470 2.450419 18 C 6.331641 5.873807 5.309210 4.374398 2.812933 19 C 5.817986 4.965165 4.518234 3.898670 2.437182 20 C 4.878528 3.906475 3.186189 2.687679 1.468869 21 C 5.475385 4.790912 2.598838 1.468531 1.585099 22 C 6.609709 6.175656 3.886447 2.620482 2.680357 23 C 8.506556 8.407138 6.088703 4.793846 4.887821 24 C 8.795547 8.379670 6.047571 4.835642 4.717476 25 C 10.194088 9.650828 7.331249 6.190359 5.944809 26 C 11.282936 10.868217 8.495768 7.333911 7.184855 27 C 12.573556 12.061113 9.705400 8.585063 8.351805 28 C 12.879499 12.170490 9.899538 8.852734 8.472524 29 C 11.946573 11.104247 8.927219 7.939516 7.458338 30 C 10.582913 9.801007 7.599430 6.570225 6.128455 31 C 14.275238 13.507065 11.260904 10.247764 9.827360 32 H 1.080222 3.136796 4.463228 4.872361 5.422538 33 H 3.150749 1.079561 2.876238 4.063186 4.429529 34 H 5.114262 5.456705 4.160447 2.759040 2.218838 35 H 7.388854 6.923170 6.350474 5.378567 3.808661 36 H 5.948075 4.887854 2.756676 2.177049 2.211844 37 H 9.280634 9.331255 7.031301 5.734907 5.865349 38 H 11.217273 10.980724 8.581533 7.387996 7.381970 39 H 13.426792 12.996861 10.610767 9.476787 9.301081 40 H 12.369692 11.384659 9.321249 8.419778 7.838648 41 H 9.905312 8.995732 6.904346 5.948971 5.399798 42 H 4.146002 2.666483 1.086265 2.176917 2.909639 43 H 3.904391 3.175229 1.092908 2.120221 3.563529 16 17 18 19 20 16 C 0.000000 17 C 1.346652 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777402 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639440 3.736333 4.063116 3.647046 2.644787 22 C 3.099952 4.140146 4.651141 4.587275 3.859706 23 C 4.749020 5.598113 6.322298 6.625518 6.125565 24 C 4.816399 5.541057 5.958208 6.140130 5.726292 25 C 6.051761 6.590653 6.814355 7.020297 6.768595 26 C 7.167308 7.706722 8.040136 8.342202 8.096260 27 C 8.355414 8.783000 8.981355 9.285669 9.141842 28 C 8.586568 8.895892 8.866762 9.092209 9.055770 29 C 7.690074 7.958507 7.780588 7.903646 7.898154 30 C 6.382190 6.755667 6.678227 6.778053 6.667399 31 C 9.942839 10.175774 10.061106 10.290448 10.328352 32 H 5.565043 6.211054 6.909948 6.552762 5.720046 33 H 5.519529 6.128494 6.022477 4.935713 3.927309 34 H 1.082042 2.111933 3.397448 3.859320 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326852 36 H 3.478515 4.389712 4.380092 3.703760 2.710563 37 H 5.578367 6.372515 7.184020 7.592890 7.136247 38 H 7.267370 7.897202 8.411184 8.766376 8.440127 39 H 9.240011 9.677587 9.947028 10.301818 10.149803 40 H 8.149702 8.314727 7.950155 7.997775 8.087987 41 H 5.791049 6.125051 5.892968 5.867983 5.777522 42 H 4.306616 5.248782 5.273363 4.272661 2.967535 43 H 4.679044 5.877246 6.294616 5.553842 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612342 2.217216 1.367415 0.000000 25 C 4.864263 3.588746 2.539758 1.475920 0.000000 26 C 6.093687 4.721365 3.029042 2.508474 1.400524 27 C 7.279206 5.973953 4.410346 3.779689 2.421919 28 C 7.450840 6.309428 5.209887 4.270529 2.794739 29 C 6.491322 5.521343 4.950603 3.765264 2.421939 30 C 5.131732 4.136485 3.768443 2.486132 1.399973 31 C 8.829000 7.727453 6.621142 5.705850 4.230074 32 H 6.300754 7.323041 9.049689 9.458546 10.885555 33 H 5.007840 6.460122 8.795759 8.607185 9.783349 34 H 2.958777 3.073057 4.309353 4.679986 6.007783 35 H 4.901610 5.297845 6.721019 6.270154 6.936046 36 H 1.085128 2.129152 4.479519 3.911467 4.949039 37 H 4.931958 3.482944 1.080086 2.211126 2.943514 38 H 6.288591 4.840801 2.737946 2.738089 2.162529 39 H 8.220297 6.865585 5.071764 4.653484 3.404588 40 H 6.952158 6.157064 5.889975 4.632744 3.404698 41 H 4.482486 3.743037 4.034698 2.678468 2.147337 42 H 2.758343 4.153778 6.486904 6.217203 7.368722 43 H 3.079325 4.114850 6.092313 6.150164 7.437950 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425449 1.399089 0.000000 30 C 2.412978 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916817 13.233461 13.607459 12.724225 11.350976 33 H 11.054335 12.178776 12.173408 11.038249 9.790355 34 H 6.978951 8.240025 8.645076 7.892948 6.566407 35 H 8.115306 8.935588 8.728795 7.652374 6.682632 36 H 6.252251 7.321416 7.322243 6.251553 4.964161 37 H 2.923178 4.253365 5.283261 5.303842 4.304300 38 H 1.084307 2.131240 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872060 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871268 3.392530 2.144843 1.083324 42 H 8.610637 9.731558 9.776883 8.708592 7.441549 43 H 8.506145 9.732138 10.013770 9.130566 7.814587 31 32 33 34 35 31 C 0.000000 32 H 15.015964 0.000000 33 H 13.462089 4.166288 0.000000 34 H 10.032760 5.508554 6.080839 0.000000 35 H 9.833201 7.931950 7.018383 4.190829 0.000000 36 H 8.640059 6.871121 4.871154 3.968237 5.152915 37 H 6.623105 9.745345 9.773922 5.012581 7.523089 38 H 4.583195 11.782320 11.260498 6.919314 8.556563 39 H 2.675308 14.049693 13.151008 9.044190 9.888574 40 H 2.676166 13.188690 11.224714 8.475959 7.744768 41 H 4.596526 10.717849 8.918587 6.129998 5.928322 42 H 11.084866 5.195144 2.573226 4.783076 6.261059 43 H 11.377217 4.811196 3.529843 4.756747 7.320703 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590267 2.280076 0.000000 39 H 8.311051 4.707113 2.454272 0.000000 40 H 6.582293 6.321510 4.956177 4.302434 0.000000 41 H 4.185562 4.775831 4.295744 4.955198 2.475997 42 H 2.492358 7.493162 8.823865 10.686761 8.987001 43 H 3.221979 6.970032 8.510274 10.583701 9.587156 41 42 43 41 H 0.000000 42 H 6.647777 0.000000 43 H 7.215393 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252912 0.0642908 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3128005053 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2786695703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000001 -0.000016 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1311. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3455 2681. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1311. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2926 1792. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001741 -0.000000305 0.000000156 2 9 -0.000000204 -0.000002465 -0.000000196 3 9 -0.000001148 0.000001241 -0.000000183 4 8 0.000001616 0.000000857 0.000000126 5 1 0.000001760 0.000000618 0.000000150 6 7 0.000000285 0.000002022 0.000000383 7 7 0.000001382 0.000001139 0.000000031 8 7 0.000000506 0.000002054 0.000000202 9 7 0.000000002 -0.000000043 -0.000000247 10 7 -0.000001689 -0.000001546 -0.000000270 11 6 0.000001134 0.000001318 0.000000179 12 6 0.000000225 0.000002192 0.000000001 13 6 0.000000405 0.000002005 0.000000244 14 6 0.000000039 0.000000302 0.000000127 15 6 -0.000000158 0.000000338 0.000000149 16 6 0.000000102 -0.000000855 -0.000000039 17 6 -0.000000274 -0.000001857 -0.000000119 18 6 -0.000001459 -0.000001151 -0.000000121 19 6 -0.000002120 -0.000000416 -0.000000185 20 6 -0.000001286 -0.000000049 -0.000000014 21 6 0.000000372 0.000000780 -0.000000152 22 6 0.000000359 0.000000277 0.000000107 23 6 0.000001461 -0.000000798 0.000000041 24 6 0.000000432 -0.000000457 0.000000033 25 6 0.000000030 -0.000000738 0.000000015 26 6 0.000000595 -0.000001049 -0.000000062 27 6 0.000000144 -0.000001305 -0.000000073 28 6 -0.000000832 -0.000001145 -0.000000199 29 6 -0.000001407 -0.000000708 -0.000000225 30 6 -0.000000994 -0.000000545 -0.000000098 31 6 -0.000001469 -0.000001234 -0.000000037 32 1 0.000001712 0.000001118 0.000000219 33 1 -0.000000689 0.000002504 0.000000161 34 1 0.000000929 -0.000000956 -0.000000015 35 1 -0.000001937 -0.000002045 -0.000000289 36 1 -0.000000474 0.000001050 0.000000124 37 1 0.000001921 -0.000001083 0.000000100 38 1 0.000001357 -0.000001117 0.000000021 39 1 0.000000538 -0.000001508 -0.000000046 40 1 -0.000002223 -0.000000672 -0.000000201 41 1 -0.000001401 -0.000000296 -0.000000134 42 1 -0.000000300 0.000002171 0.000000119 43 1 0.000001015 0.000002359 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002504 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000066 Search for a local minimum. Step number 223 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 2.73D-11 DEPred=-5.35D-11 R=-5.10D-01 Trust test=-5.10D-01 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-7.24962875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51604 0.48396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 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0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00712 -0.00000 -0.00000 0.00000 -0.00000 0.00712 D2 3.13316 -0.00000 -0.00000 -0.00000 -0.00000 3.13316 D3 -0.00818 0.00000 0.00000 -0.00000 0.00000 -0.00818 D4 3.12272 -0.00000 -0.00000 0.00000 -0.00000 3.12272 D5 -0.85000 0.00000 0.00000 0.00000 0.00001 -0.84999 D6 1.68290 0.00000 0.00000 0.00000 0.00001 1.68291 D7 2.90548 0.00000 0.00001 0.00000 0.00001 2.90549 D8 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13431 0.00000 0.00000 0.00000 0.00000 3.13431 D10 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D11 -3.13171 0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D13 3.11875 -0.00000 0.00000 -0.00000 -0.00000 3.11875 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13679 0.00000 0.00000 -0.00000 -0.00000 -3.13679 D16 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12069 0.00000 -0.00000 0.00000 0.00000 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D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.347265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708004 5.250786 7.303171 2 9 0 -1.091592 8.017396 3.885057 3 9 0 3.926294 9.708396 4.030390 4 8 0 3.114448 5.636647 4.849355 5 1 0 3.289078 5.419101 3.912027 6 7 0 5.231384 7.470082 0.931324 7 7 0 4.367687 6.040623 2.442260 8 7 0 4.965581 7.083339 3.067024 9 7 0 2.060492 7.508368 8.471419 10 7 0 -0.517292 9.401894 15.385963 11 6 0 4.551060 6.321893 1.164639 12 6 0 5.469509 7.922567 2.151317 13 6 0 4.957396 7.164392 4.517685 14 6 0 3.556723 6.923850 5.050525 15 6 0 2.444188 8.031709 4.946859 16 6 0 1.085412 7.559514 4.605678 17 6 0 0.142473 8.435554 4.209584 18 6 0 0.383031 9.854974 4.363825 19 6 0 1.671988 10.260660 4.334211 20 6 0 2.684643 9.396682 4.460437 21 6 0 3.107243 7.546354 6.302339 22 6 0 2.326211 6.878752 7.363690 23 6 0 1.051635 5.472483 8.871391 24 6 0 1.337706 6.723970 9.342312 25 6 0 0.940407 7.282708 10.649334 26 6 0 0.404721 6.470886 11.657032 27 6 0 0.025955 7.010881 12.875447 28 6 0 0.185294 8.382404 13.105152 29 6 0 0.725950 9.203134 12.109389 30 6 0 1.099119 8.652042 10.893592 31 6 0 -0.203241 8.946339 14.366582 32 1 0 4.181153 5.675172 0.382461 33 1 0 5.988388 8.832254 2.413395 34 1 0 0.853052 6.506297 4.692605 35 1 0 -0.451633 10.488718 4.658363 36 1 0 3.749262 8.320871 6.709080 37 1 0 0.490784 4.681477 9.347143 38 1 0 0.289731 5.404146 11.500307 39 1 0 -0.386563 6.375184 13.650463 40 1 0 0.849965 10.264898 12.289559 41 1 0 1.518265 9.281356 10.117789 42 1 0 5.348574 8.135747 4.806511 43 1 0 5.602514 6.381497 4.924313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213001 0.000000 3 F 5.958372 5.297149 0.000000 4 O 2.854503 4.928347 4.231895 0.000000 5 H 3.745395 5.093341 4.337984 0.977960 0.000000 6 N 7.611828 7.000294 4.039495 4.816002 4.106539 7 N 5.596982 5.982726 4.021137 2.743704 1.926110 8 N 5.649337 6.183120 2.983139 2.948952 2.508860 9 N 2.566267 5.588332 5.295666 4.211117 5.163576 10 N 9.354954 11.598168 12.197886 11.763788 12.728012 11 C 6.849220 6.489601 4.480097 4.013795 3.155277 12 C 6.915847 6.786965 3.016889 4.248665 3.757888 13 C 4.688216 6.141505 2.787935 2.416706 2.489206 14 C 3.360256 4.915382 2.988470 1.375851 1.905801 15 C 3.718563 3.691797 2.418229 2.488991 2.934354 16 C 3.604763 2.338439 3.608221 2.806026 3.149391 17 C 4.707857 1.342792 3.996191 4.132290 4.369056 18 C 5.620842 2.404251 3.561935 5.048828 5.322236 19 C 5.823647 3.587666 2.340769 4.871094 5.121905 20 C 5.120881 4.061212 1.350482 3.804452 4.060449 21 C 2.868653 4.867787 3.241453 2.399624 3.204974 22 C 1.742446 5.007871 4.655968 2.913077 3.869324 23 C 1.714434 5.994459 7.045702 4.523154 5.440983 24 C 2.542733 6.111961 6.619978 4.952348 5.915956 25 C 3.989326 7.101002 7.655711 6.409035 7.374320 26 C 4.705666 8.064381 9.002700 7.374485 8.331319 27 C 6.080911 9.115322 10.036147 8.708929 9.670813 28 C 6.766731 9.315247 9.904778 9.180267 10.145353 29 C 6.299620 8.505826 8.704465 8.434029 9.385376 30 C 4.983012 7.370316 7.497489 7.048897 7.999380 31 C 8.197666 10.560041 11.156641 10.608426 11.573047 32 H 7.361576 6.749521 5.444193 4.592656 3.649549 33 H 7.420143 7.277080 2.763066 4.940176 4.602367 34 H 3.020316 2.591755 4.487403 2.427915 2.779482 35 H 6.252597 2.667392 4.491046 6.024616 6.344363 36 H 3.734314 5.612581 3.021911 3.326653 4.056543 37 H 2.446131 6.592925 8.083347 5.293964 6.157518 38 H 4.432941 8.168792 9.356859 7.229678 8.159553 39 H 6.777875 9.927592 11.056981 9.500632 10.452825 40 H 7.123315 8.913841 8.831045 9.050150 9.980684 41 H 4.919713 6.874293 6.560289 6.602128 7.520923 42 H 5.273525 6.506829 2.257979 3.352410 3.524456 43 H 4.701562 6.969022 3.831066 2.598249 2.702391 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179796 6.620285 6.150421 0.000000 10 N 15.675324 14.237296 13.681881 7.618486 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408461 12 C 1.322811 2.200085 1.340435 7.192820 14.600893 13 C 3.609778 2.432694 1.452947 4.913490 12.373282 14 C 4.480031 2.870678 2.438154 3.779271 11.382424 15 C 4.920204 3.733267 3.284906 3.583802 10.937215 16 C 5.540574 4.214349 4.201179 3.987148 11.053396 17 C 6.129939 5.168323 5.137733 4.764631 11.237461 18 C 6.401274 5.841162 5.510301 5.019239 11.068125 19 C 5.660059 5.353035 4.748567 4.984229 11.299188 20 C 4.759445 4.262489 3.534945 4.476971 11.385057 21 C 5.776296 4.330837 3.759663 2.408743 9.954522 22 C 7.082728 5.393566 5.046728 1.301571 8.877422 23 C 9.192680 7.256218 7.183628 2.307075 7.767975 24 C 9.298502 7.566933 7.257401 1.377009 6.865712 25 C 10.624845 8.980261 8.586804 2.459437 5.389943 26 C 11.804062 10.040032 9.744988 3.737121 4.831753 27 C 13.037233 11.342108 10.982273 4.876710 3.509237 28 C 13.209748 11.690749 11.193870 5.074622 2.595205 29 C 12.175859 10.803569 10.209426 4.229428 3.510141 30 C 10.849859 9.430168 8.869359 2.845901 4.832852 31 C 14.567794 13.096794 12.564533 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560902 16.157627 33 H 2.150605 3.228113 2.128866 7.340348 14.523632 34 H 5.852000 4.199233 4.459640 4.091637 11.162895 35 H 7.436374 6.922608 6.593570 5.452766 10.782713 36 H 6.025197 4.877267 4.034289 2.572537 9.729357 37 H 10.053637 8.034616 8.076673 3.349953 7.730841 38 H 11.848689 9.954046 9.787928 4.091150 5.633081 39 H 13.947639 12.179434 11.880914 5.839065 3.491422 40 H 12.490690 11.277773 10.588473 4.862307 3.493120 41 H 10.072692 8.805413 8.150372 2.479523 5.649042 42 H 3.933691 3.307774 2.068832 4.963531 12.162907 43 H 4.155324 2.793131 2.085135 5.137871 12.490835 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056004 3.614083 1.517783 0.000000 15 C 4.654844 4.120623 2.693074 1.573478 0.000000 16 C 5.038172 5.037460 3.893087 2.590238 1.478392 17 C 5.759766 5.733842 4.989415 3.827471 2.450419 18 C 6.331661 5.873811 5.309211 4.374399 2.812933 19 C 5.818001 4.965167 4.518235 3.898671 2.437181 20 C 4.878538 3.906473 3.186189 2.687680 1.468869 21 C 5.475388 4.790910 2.598836 1.468531 1.585099 22 C 6.609711 6.175654 3.886447 2.620482 2.680354 23 C 8.506557 8.407135 6.088701 4.793845 4.887821 24 C 8.795548 8.379669 6.047575 4.835642 4.717467 25 C 10.194088 9.650829 7.331257 6.190360 5.944795 26 C 11.282936 10.868214 8.495768 7.333910 7.184847 27 C 12.573556 12.061112 9.705404 8.585063 8.351793 28 C 12.879498 12.170493 9.899551 8.852736 8.472505 29 C 11.946572 11.104252 8.927238 7.939520 7.458312 30 C 10.582912 9.801012 7.599448 6.570229 6.128431 31 C 14.275237 13.507069 11.260918 10.247766 9.827340 32 H 1.080222 3.136797 4.463228 4.872364 5.422549 33 H 3.150749 1.079561 2.876238 4.063183 4.429522 34 H 5.114276 5.456706 4.160448 2.759038 2.218837 35 H 7.388875 6.923174 6.350474 5.378567 3.808661 36 H 5.948077 4.887853 2.756673 2.177050 2.211845 37 H 9.280635 9.331253 7.031298 5.734906 5.865351 38 H 11.217273 10.980718 8.581525 7.387992 7.381969 39 H 13.426793 12.996859 10.610767 9.476786 9.301073 40 H 12.369691 11.384668 9.321274 8.419784 7.838618 41 H 9.905311 8.995740 6.904371 5.948976 5.399766 42 H 4.146002 2.666483 1.086265 2.176917 2.909636 43 H 3.904390 3.175231 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639438 3.736330 4.063114 3.647045 2.644788 22 C 3.099943 4.140136 4.651132 4.587270 3.859705 23 C 4.749016 5.598107 6.322295 6.625517 6.125567 24 C 4.816377 5.541028 5.958181 6.140114 5.726285 25 C 6.051729 6.590609 6.814312 7.020270 6.768581 26 C 7.167290 7.706696 8.040111 8.342185 8.096252 27 C 8.355389 8.782963 8.981318 9.285644 9.141830 28 C 8.586525 8.895829 8.866699 9.092167 9.055750 29 C 7.690018 7.958426 7.780505 7.903591 7.898127 30 C 6.382137 6.755590 6.678150 6.778002 6.667373 31 C 9.942794 10.175707 10.061037 10.290402 10.328329 32 H 5.565062 6.211081 6.909974 6.552781 5.720059 33 H 5.519524 6.128491 6.022472 4.935706 3.927301 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478514 4.389711 4.380092 3.703762 2.710568 37 H 5.578367 6.372513 7.184020 7.592892 7.136251 38 H 7.267368 7.897199 8.411180 8.766373 8.440126 39 H 9.239993 9.677561 9.947002 10.301801 10.149795 40 H 8.149636 8.314628 7.950052 7.997706 8.087953 41 H 5.790982 6.124955 5.892868 5.867916 5.777488 42 H 4.306615 5.248781 5.273361 4.272658 2.967533 43 H 4.679045 5.877248 6.294617 5.553842 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093685 4.721363 3.029043 2.508473 1.400524 27 C 7.279205 5.973952 4.410346 3.779689 2.421918 28 C 7.450841 6.309428 5.209886 4.270529 2.794739 29 C 6.491326 5.521345 4.950601 3.765264 2.421938 30 C 5.131737 4.136487 3.768440 2.486132 1.399974 31 C 8.829002 7.727453 6.621141 5.705850 4.230074 32 H 6.300758 7.323044 9.049691 9.458547 10.885555 33 H 5.007836 6.460119 8.795755 8.607184 9.783349 34 H 2.958774 3.073046 4.309346 4.679963 6.007751 35 H 4.901608 5.297835 6.721014 6.270123 6.935994 36 H 1.085128 2.129153 4.479519 3.911472 4.949046 37 H 4.931959 3.482944 1.080086 2.211126 2.943513 38 H 6.288586 4.840797 2.737949 2.738088 2.162529 39 H 8.220295 6.865584 5.071765 4.653484 3.404588 40 H 6.952164 6.157067 5.889972 4.632744 3.404698 41 H 4.482494 3.743040 4.034695 2.678468 2.147337 42 H 2.758341 4.153779 6.486903 6.217208 7.368731 43 H 3.079322 4.114850 6.092310 6.150171 7.437964 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916818 13.233461 13.607456 12.724221 11.350972 33 H 11.054331 12.178774 12.173411 11.038257 9.790362 34 H 6.978932 8.240000 8.645035 7.892894 6.566355 35 H 8.115275 8.935542 8.728716 7.652269 6.682537 36 H 6.252250 7.321419 7.322253 6.251571 4.964180 37 H 2.923180 4.253366 5.283258 5.303837 4.304296 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610638 9.731563 9.776898 8.708616 7.441572 43 H 8.506148 9.732146 10.013792 9.130599 7.814617 31 32 33 34 35 31 C 0.000000 32 H 15.015961 0.000000 33 H 13.462094 4.166288 0.000000 34 H 10.032716 5.508572 6.080835 0.000000 35 H 9.833115 7.931977 7.018378 4.190829 0.000000 36 H 8.640071 6.871125 4.871151 3.968234 5.152913 37 H 6.623102 9.745347 9.773918 5.012577 7.523089 38 H 4.583196 11.782322 11.260488 6.919312 8.556559 39 H 2.675308 14.049694 13.151004 9.044172 9.888542 40 H 2.676166 13.188684 11.224726 8.475895 7.744638 41 H 4.596526 10.717843 8.918598 6.129934 5.928200 42 H 11.084884 5.195144 2.573226 4.783075 6.261056 43 H 11.377243 4.811193 3.529847 4.756749 7.320703 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590258 2.280085 0.000000 39 H 8.311049 4.707116 2.454273 0.000000 40 H 6.582318 6.321504 4.956177 4.302434 0.000000 41 H 4.185592 4.775825 4.295744 4.955198 2.475997 42 H 2.492356 7.493160 8.823856 10.686761 8.987033 43 H 3.221973 6.970027 8.510263 10.583703 9.587199 41 42 43 41 H 0.000000 42 H 6.647809 0.000000 43 H 7.215433 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252922 0.0642910 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3134058246 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2792748752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000005 0.000010 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2318 1648. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1952 1829. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001672 -0.000000323 0.000000091 2 9 -0.000000200 -0.000002496 -0.000000180 3 9 -0.000001295 0.000001164 -0.000000093 4 8 0.000001552 0.000000696 0.000000126 5 1 0.000001741 0.000000635 0.000000162 6 7 0.000000389 0.000001927 0.000000196 7 7 0.000001332 0.000001296 0.000000140 8 7 0.000000551 0.000001912 0.000000216 9 7 -0.000000008 -0.000000030 -0.000000081 10 7 -0.000001723 -0.000001527 -0.000000272 11 6 0.000001183 0.000001435 0.000000196 12 6 0.000000045 0.000002108 0.000000069 13 6 0.000000394 0.000001940 0.000000201 14 6 0.000000356 0.000000686 0.000000097 15 6 -0.000000158 0.000000198 0.000000041 16 6 0.000000128 -0.000000857 -0.000000042 17 6 -0.000000393 -0.000001648 -0.000000132 18 6 -0.000001531 -0.000001353 -0.000000198 19 6 -0.000001866 -0.000000463 -0.000000175 20 6 -0.000001229 0.000000153 -0.000000007 21 6 0.000000166 0.000000662 0.000000012 22 6 0.000000449 0.000000207 0.000000079 23 6 0.000001464 -0.000000714 0.000000039 24 6 0.000000472 -0.000000451 0.000000025 25 6 0.000000038 -0.000000681 -0.000000028 26 6 0.000000603 -0.000001018 -0.000000055 27 6 0.000000123 -0.000001257 -0.000000075 28 6 -0.000000863 -0.000001149 -0.000000212 29 6 -0.000001419 -0.000000748 -0.000000170 30 6 -0.000000982 -0.000000619 -0.000000126 31 6 -0.000001398 -0.000001267 -0.000000041 32 1 0.000001706 0.000001130 0.000000200 33 1 -0.000000684 0.000002528 0.000000144 34 1 0.000000896 -0.000001037 -0.000000015 35 1 -0.000001949 -0.000002016 -0.000000268 36 1 -0.000000499 0.000001107 0.000000069 37 1 0.000001952 -0.000001089 0.000000070 38 1 0.000001329 -0.000001124 0.000000012 39 1 0.000000520 -0.000001495 -0.000000059 40 1 -0.000002194 -0.000000676 -0.000000187 41 1 -0.000001374 -0.000000301 -0.000000123 42 1 -0.000000293 0.000002197 0.000000129 43 1 0.000000998 0.000002356 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002528 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000025 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= 8.19D-12 DEPred=-3.35D-11 R=-2.45D-01 Trust test=-2.45D-01 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-9.86738058D-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= 1.88685474D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78909 0.00000 0.00000 -0.00000 -0.00000 2.78909 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 0.00000 0.00000 -0.00000 -0.00000 2.27741 A8 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00622 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00736 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 -0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 0.00000 0.00000 -0.00000 -0.00000 2.10230 A63 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09669 A68 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 -0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D3 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12272 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.44632 D42 -0.10412 0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07995 -0.00000 0.00000 -0.00000 -0.00000 0.07995 D44 2.67474 -0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39598 -0.00000 0.00000 -0.00000 -0.00000 -2.39598 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88747 -0.00000 0.00000 -0.00000 -0.00000 -2.88748 D48 0.27081 -0.00000 0.00000 -0.00000 -0.00000 0.27081 D49 -0.26607 -0.00000 0.00000 -0.00000 -0.00000 -0.26608 D50 2.89221 -0.00000 0.00000 -0.00000 -0.00000 2.89220 D51 2.29321 -0.00000 0.00000 -0.00000 -0.00000 2.29320 D52 -0.83170 0.00000 0.00000 -0.00000 -0.00000 -0.83170 D53 0.04286 0.00000 0.00000 0.00001 0.00001 0.04287 D54 3.07868 -0.00000 0.00000 0.00000 0.00000 3.07869 D55 -2.52965 0.00000 0.00000 0.00000 0.00000 -2.52965 D56 0.50617 0.00000 0.00000 0.00000 0.00000 0.50617 D57 1.20080 0.00000 0.00000 0.00001 0.00001 1.20081 D58 -2.04656 0.00000 0.00000 0.00000 0.00000 -2.04656 D59 -0.22920 -0.00000 0.00000 0.00000 0.00000 -0.22920 D60 -2.56899 0.00000 0.00000 0.00000 0.00000 -2.56899 D61 2.28200 -0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 0.00000 0.00000 -0.00000 -0.00000 -0.05778 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02779 0.00000 0.00000 -0.00000 -0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48988 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69896 D73 2.78065 -0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25188 0.00000 0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06330 0.00000 0.00000 0.00001 0.00001 -0.06329 D76 3.06189 0.00000 0.00000 0.00001 0.00001 3.06191 D77 1.27090 0.00000 0.00000 0.00001 0.00001 1.27091 D78 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-0.00000 -0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.276304D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708025 5.250777 7.303177 2 9 0 -1.091595 8.017413 3.885096 3 9 0 3.926299 9.708392 4.030383 4 8 0 3.114447 5.636645 4.849350 5 1 0 3.289073 5.419101 3.912020 6 7 0 5.231375 7.470080 0.931314 7 7 0 4.367678 6.040621 2.442252 8 7 0 4.965577 7.083335 3.067015 9 7 0 2.060500 7.508364 8.471418 10 7 0 -0.517326 9.401903 15.385944 11 6 0 4.551048 6.321892 1.164630 12 6 0 5.469506 7.922562 2.151307 13 6 0 4.957398 7.164386 4.517676 14 6 0 3.556726 6.923846 5.050521 15 6 0 2.444195 8.031709 4.946865 16 6 0 1.085415 7.559521 4.605694 17 6 0 0.142475 8.435565 4.209613 18 6 0 0.383039 9.854984 4.363858 19 6 0 1.671998 10.260664 4.334232 20 6 0 2.684652 9.396683 4.460445 21 6 0 3.107256 7.546348 6.302340 22 6 0 2.326224 6.878747 7.363692 23 6 0 1.051651 5.472477 8.871395 24 6 0 1.337715 6.723966 9.342312 25 6 0 0.940409 7.282707 10.649331 26 6 0 0.404732 6.470884 11.657033 27 6 0 0.025957 7.010882 12.875444 28 6 0 0.185279 8.382408 13.105141 29 6 0 0.725926 9.203138 12.109374 30 6 0 1.099103 8.652044 10.893581 31 6 0 -0.203266 8.946346 14.366566 32 1 0 4.181138 5.675174 0.382452 33 1 0 5.988388 8.832248 2.413385 34 1 0 0.853052 6.506304 4.692620 35 1 0 -0.451618 10.488730 4.658407 36 1 0 3.749281 8.320860 6.709081 37 1 0 0.490801 4.681470 9.347147 38 1 0 0.289756 5.404141 11.500314 39 1 0 -0.386554 6.375184 13.650463 40 1 0 0.849927 10.264905 12.289537 41 1 0 1.518243 9.281359 10.117775 42 1 0 5.348579 8.135740 4.806502 43 1 0 5.602517 6.381489 4.924300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213005 0.000000 3 F 5.958376 5.297147 0.000000 4 O 2.854502 4.928349 4.231895 0.000000 5 H 3.745396 5.093348 4.337981 0.977960 0.000000 6 N 7.611829 7.000310 4.039491 4.816002 4.106539 7 N 5.596982 5.982739 4.021134 2.743704 1.926110 8 N 5.649335 6.183129 2.983136 2.948952 2.508859 9 N 2.566267 5.588308 5.295670 4.211118 5.163576 10 N 9.354953 11.598107 12.197889 11.763789 12.728012 11 C 6.849221 6.489618 4.480093 4.013795 3.155277 12 C 6.915847 6.786977 3.016886 4.248665 3.757887 13 C 4.688213 6.141508 2.787936 2.416706 2.489206 14 C 3.360255 4.915383 2.988472 1.375851 1.905801 15 C 3.718566 3.691797 2.418230 2.488991 2.934356 16 C 3.604768 2.338439 3.608220 2.806027 3.149395 17 C 4.707861 1.342792 3.996190 4.132291 4.369061 18 C 5.620846 2.404252 3.561935 5.048829 5.322241 19 C 5.823650 3.587665 2.340769 4.871094 5.121907 20 C 5.120885 4.061213 1.350482 3.804452 4.060450 21 C 2.868653 4.867784 3.241458 2.399624 3.204975 22 C 1.742446 5.007862 4.655972 2.913078 3.869325 23 C 1.714434 5.994446 7.045706 4.523154 5.440983 24 C 2.542733 6.111936 6.619982 4.952348 5.915956 25 C 3.989326 7.100965 7.655714 6.409036 7.374320 26 C 4.705666 8.064350 9.002704 7.374486 8.331319 27 C 6.080911 9.115283 10.036151 8.708931 9.670814 28 C 6.766731 9.315195 9.904781 9.180267 10.145353 29 C 6.299619 8.505767 8.704468 8.434029 9.385375 30 C 4.983011 7.370263 7.497492 7.048898 7.999379 31 C 8.197666 10.559984 11.156644 10.608428 11.573047 32 H 7.361578 6.749541 5.444188 4.592656 3.649548 33 H 7.420142 7.277090 2.763064 4.940176 4.602367 34 H 3.020320 2.591755 4.487402 2.427916 2.779486 35 H 6.252600 2.667393 4.491046 6.024616 6.344367 36 H 3.734312 5.612579 3.021920 3.326653 4.056543 37 H 2.446131 6.592913 8.083352 5.293964 6.157518 38 H 4.432941 8.168774 9.356863 7.229679 8.159554 39 H 6.777875 9.927557 11.056985 9.500633 10.452827 40 H 7.123314 8.913774 8.831048 9.050151 9.980683 41 H 4.919712 6.874234 6.560292 6.602129 7.520921 42 H 5.273521 6.506829 2.257981 3.352411 3.524456 43 H 4.701556 6.969025 3.831067 2.598250 2.702392 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179797 6.620286 6.150423 0.000000 10 N 15.675325 14.237298 13.681886 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810231 15.408460 12 C 1.322811 2.200085 1.340435 7.192822 14.600898 13 C 3.609778 2.432694 1.452947 4.913493 12.373291 14 C 4.480032 2.870679 2.438154 3.779271 11.382426 15 C 4.920208 3.733270 3.284908 3.583795 10.937203 16 C 5.540583 4.214356 4.201184 3.987133 11.053367 17 C 6.129952 5.168333 5.137740 4.764610 11.237415 18 C 6.401287 5.841171 5.510308 5.019219 11.068077 19 C 5.660069 5.353041 4.748571 4.984215 11.299156 20 C 4.759449 4.262491 3.534946 4.476966 11.385044 21 C 5.776297 4.330838 3.759663 2.408743 9.954524 22 C 7.082729 5.393567 5.046729 1.301571 8.877422 23 C 9.192681 7.256218 7.183628 2.307075 7.767974 24 C 9.298503 7.566933 7.257403 1.377009 6.865712 25 C 10.624846 8.980262 8.586807 2.459437 5.389943 26 C 11.804063 10.040033 9.744989 3.737121 4.831753 27 C 13.037234 11.342109 10.982276 4.876709 3.509237 28 C 13.209749 11.690750 11.193874 5.074622 2.595205 29 C 12.175860 10.803570 10.209430 4.229429 3.510141 30 C 10.849860 9.430168 8.869363 2.845902 4.832852 31 C 14.567796 13.096795 12.564538 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560903 16.157624 33 H 2.150605 3.228113 2.128866 7.340350 14.523640 34 H 5.852008 4.199240 4.459644 4.091623 11.162867 35 H 7.436389 6.922618 6.593576 5.452740 10.782650 36 H 6.025198 4.877267 4.034289 2.572540 9.729365 37 H 10.053638 8.034616 8.076673 3.349953 7.730839 38 H 11.848690 9.954047 9.787928 4.091149 5.633081 39 H 13.947640 12.179436 11.880916 5.839064 3.491421 40 H 12.490691 11.277774 10.588479 4.862308 3.493120 41 H 10.072692 8.805414 8.150377 2.479525 5.649042 42 H 3.933690 3.307774 2.068832 4.963534 12.162919 43 H 4.155323 2.793131 2.085135 5.137876 12.490851 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614084 1.517783 0.000000 15 C 4.654848 4.120626 2.693073 1.573477 0.000000 16 C 5.038181 5.037467 3.893088 2.590238 1.478392 17 C 5.759780 5.733852 4.989417 3.827471 2.450420 18 C 6.331674 5.873821 5.309213 4.374399 2.812933 19 C 5.818010 4.965174 4.518235 3.898670 2.437181 20 C 4.878542 3.906477 3.186189 2.687681 1.468869 21 C 5.475390 4.790911 2.598835 1.468531 1.585098 22 C 6.609712 6.175655 3.886447 2.620482 2.680353 23 C 8.506557 8.407136 6.088701 4.793845 4.887820 24 C 8.795548 8.379671 6.047577 4.835642 4.717462 25 C 10.194088 9.650831 7.331262 6.190361 5.944787 26 C 11.282937 10.868216 8.495771 7.333910 7.184840 27 C 12.573556 12.061115 9.705409 8.585064 8.351785 28 C 12.879498 12.170496 9.899558 8.852737 8.472494 29 C 11.946571 11.104257 8.927247 7.939522 7.458299 30 C 10.582912 9.801016 7.599456 6.570230 6.128419 31 C 14.275237 13.507073 11.260927 10.247768 9.827328 32 H 1.080222 3.136797 4.463228 4.872365 5.422554 33 H 3.150749 1.079561 2.876238 4.063184 4.429524 34 H 5.114284 5.456712 4.160449 2.759038 2.218837 35 H 7.388890 6.923184 6.350474 5.378567 3.808660 36 H 5.948079 4.887854 2.756671 2.177050 2.211845 37 H 9.280635 9.331254 7.031298 5.734906 5.865350 38 H 11.217274 10.980718 8.581525 7.387992 7.381965 39 H 13.426793 12.996861 10.610771 9.476786 9.301066 40 H 12.369689 11.384673 9.321286 8.419786 7.838603 41 H 9.905309 8.995744 6.904380 5.948978 5.399752 42 H 4.146002 2.666483 1.086265 2.176917 2.909634 43 H 3.904390 3.175230 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639436 3.736327 4.063111 3.647043 2.644789 22 C 3.099937 4.140128 4.651125 4.587265 3.859704 23 C 4.749010 5.598098 6.322286 6.625512 6.125567 24 C 4.816363 5.541008 5.958162 6.140101 5.726280 25 C 6.051710 6.590580 6.814282 7.020251 6.768574 26 C 7.167275 7.706673 8.040087 8.342170 8.096247 27 C 8.355370 8.782933 8.981287 9.285625 9.141822 28 C 8.586499 8.895789 8.866658 9.092140 9.055738 29 C 7.689988 7.958379 7.780456 7.903559 7.898113 30 C 6.382109 6.755548 6.678106 6.777973 6.667360 31 C 9.942766 10.175663 10.060992 10.290373 10.328316 32 H 5.565073 6.211096 6.909989 6.552791 5.720063 33 H 5.519529 6.128499 6.022480 4.935712 3.927304 34 H 1.082042 2.111934 3.397449 3.859318 3.429716 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478513 4.389709 4.380090 3.703761 2.710570 37 H 5.578362 6.372505 7.184013 7.592888 7.136251 38 H 7.267359 7.897185 8.411166 8.766364 8.440123 39 H 9.239977 9.677535 9.946975 10.301783 10.149788 40 H 8.149602 8.314575 7.949995 7.997668 8.087937 41 H 5.790950 6.124906 5.892817 5.867882 5.777473 42 H 4.306614 5.248780 5.273360 4.272657 2.967531 43 H 4.679047 5.877250 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093685 4.721362 3.029043 2.508473 1.400524 27 C 7.279205 5.973952 4.410345 3.779689 2.421918 28 C 7.450842 6.309428 5.209885 4.270528 2.794739 29 C 6.491328 5.521345 4.950600 3.765263 2.421938 30 C 5.131738 4.136487 3.768439 2.486132 1.399974 31 C 8.829003 7.727454 6.621140 5.705849 4.230074 32 H 6.300760 7.323045 9.049691 9.458547 10.885554 33 H 5.007836 6.460120 8.795756 8.607186 9.783352 34 H 2.958772 3.073040 4.309339 4.679949 6.007732 35 H 4.901603 5.297825 6.721003 6.270098 6.935956 36 H 1.085128 2.129154 4.479520 3.911474 4.949050 37 H 4.931959 3.482944 1.080086 2.211126 2.943512 38 H 6.288584 4.840796 2.737950 2.738088 2.162529 39 H 8.220295 6.865583 5.071765 4.653484 3.404588 40 H 6.952167 6.157068 5.889971 4.632744 3.404698 41 H 4.482496 3.743041 4.034694 2.678468 2.147337 42 H 2.758340 4.153779 6.486903 6.217211 7.368736 43 H 3.079320 4.114849 6.092310 6.150175 7.437972 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916818 13.233460 13.607454 12.724217 11.350970 33 H 11.054333 12.178778 12.173417 11.038264 9.790368 34 H 6.978918 8.239982 8.645010 7.892865 6.566328 35 H 8.115244 8.935502 8.728662 7.652206 6.682480 36 H 6.252251 7.321422 7.322259 6.251580 4.964188 37 H 2.923180 4.253365 5.283256 5.303835 4.304294 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610641 9.731568 9.776907 8.708628 7.441582 43 H 8.506153 9.732155 10.013805 9.130615 7.814631 31 32 33 34 35 31 C 0.000000 32 H 15.015958 0.000000 33 H 13.462100 4.166288 0.000000 34 H 10.032689 5.508582 6.080839 0.000000 35 H 9.833055 7.931994 7.018386 4.190829 0.000000 36 H 8.640078 6.871127 4.871152 3.968233 5.152909 37 H 6.623100 9.745347 9.773918 5.012572 7.523078 38 H 4.583196 11.782324 11.260488 6.919304 8.556539 39 H 2.675308 14.049695 13.151006 9.044156 9.888506 40 H 2.676166 13.188680 11.224735 8.475863 7.744564 41 H 4.596527 10.717839 8.918605 6.129904 5.928136 42 H 11.084895 5.195144 2.573226 4.783074 6.261053 43 H 11.377258 4.811193 3.529845 4.756750 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590256 2.280087 0.000000 39 H 8.311051 4.707116 2.454274 0.000000 40 H 6.582329 6.321501 4.956177 4.302434 0.000000 41 H 4.185604 4.775823 4.295743 4.955198 2.475997 42 H 2.492354 7.493160 8.823856 10.686765 8.987048 43 H 3.221969 6.970027 8.510264 10.583710 9.587218 41 42 43 41 H 0.000000 42 H 6.647822 0.000000 43 H 7.215450 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252928 0.0642911 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3138584234 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2797274649 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 608. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3334 1231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3334 1231. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001642 -0.000000287 0.000000062 2 9 -0.000000249 -0.000002536 -0.000000229 3 9 -0.000001352 0.000001162 0.000000003 4 8 0.000001537 0.000000627 0.000000144 5 1 0.000001735 0.000000639 0.000000157 6 7 0.000000429 0.000001851 0.000000210 7 7 0.000001290 0.000001275 0.000000166 8 7 0.000000625 0.000001885 0.000000266 9 7 -0.000000012 -0.000000007 -0.000000092 10 7 -0.000001724 -0.000001489 -0.000000170 11 6 0.000001234 0.000001531 0.000000160 12 6 -0.000000070 0.000002130 -0.000000014 13 6 0.000000376 0.000001895 0.000000211 14 6 0.000000477 0.000000886 0.000000122 15 6 -0.000000306 0.000000160 -0.000000074 16 6 0.000000173 -0.000000854 -0.000000020 17 6 -0.000000300 -0.000001607 -0.000000087 18 6 -0.000001580 -0.000001492 -0.000000235 19 6 -0.000001747 -0.000000345 -0.000000202 20 6 -0.000001207 0.000000095 0.000000016 21 6 0.000000110 0.000000604 0.000000119 22 6 0.000000480 0.000000146 0.000000057 23 6 0.000001462 -0.000000712 -0.000000003 24 6 0.000000494 -0.000000449 0.000000041 25 6 0.000000016 -0.000000661 -0.000000048 26 6 0.000000522 -0.000001015 -0.000000029 27 6 0.000000112 -0.000001064 -0.000000037 28 6 -0.000000889 -0.000001100 -0.000000089 29 6 -0.000001469 -0.000000858 -0.000000006 30 6 -0.000000939 -0.000000586 -0.000000088 31 6 -0.000001294 -0.000001428 -0.000000394 32 1 0.000001713 0.000001125 0.000000206 33 1 -0.000000686 0.000002534 0.000000148 34 1 0.000000886 -0.000001018 -0.000000019 35 1 -0.000001973 -0.000001977 -0.000000289 36 1 -0.000000525 0.000001121 0.000000034 37 1 0.000001973 -0.000001101 0.000000071 38 1 0.000001331 -0.000001138 0.000000004 39 1 0.000000539 -0.000001495 -0.000000086 40 1 -0.000002173 -0.000000701 -0.000000204 41 1 -0.000001358 -0.000000303 -0.000000140 42 1 -0.000000290 0.000002202 0.000000127 43 1 0.000000990 0.000002352 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002536 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000047 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= 1.32D-11 DEPred=-3.28D-12 R=-4.03D+00 Trust test=-4.03D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.65725070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685471D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29274 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 -0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79375 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78909 0.00000 0.00000 0.00000 0.00000 2.78909 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27741 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 -0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00736 0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 -0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 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2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 0.00000 0.00000 0.00000 0.00000 2.13131 A47 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24876 -0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 -0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07692 A61 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 -0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 -0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09597 A76 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D4 3.12272 0.00000 0.00000 0.00000 0.00000 3.12272 D5 -0.84999 0.00000 0.00000 -0.00000 -0.00000 -0.84999 D6 1.68291 -0.00000 0.00000 -0.00001 -0.00001 1.68290 D7 2.90550 0.00000 0.00000 -0.00001 -0.00001 2.90549 D8 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D9 3.13431 -0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00710 0.00000 0.00000 0.00000 0.00000 0.00711 D11 -3.13171 0.00000 0.00000 0.00000 0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D13 3.11875 0.00000 0.00000 -0.00000 -0.00000 3.11875 D14 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 -0.00000 0.00000 -0.00000 -0.00000 -3.13679 D16 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D17 3.13467 -0.00000 0.00000 -0.00000 -0.00000 3.13467 D18 -3.12069 -0.00000 0.00000 0.00000 0.00000 -3.12069 D19 0.01826 -0.00000 0.00000 0.00000 0.00000 0.01826 D20 -0.84111 -0.00000 0.00000 0.00000 0.00000 -0.84110 D21 -2.99360 -0.00000 0.00000 0.00000 0.00000 -2.99360 D22 1.21646 -0.00000 0.00000 0.00000 0.00000 1.21646 D23 2.27305 -0.00000 0.00000 -0.00000 -0.00000 2.27305 D24 0.12055 -0.00000 0.00000 -0.00000 -0.00000 0.12055 D25 -1.95257 -0.00000 0.00000 -0.00000 -0.00000 -1.95257 D26 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D27 -3.13095 0.00000 0.00000 -0.00000 -0.00000 -3.13095 D28 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D29 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D30 1.17441 -0.00000 0.00000 0.00000 0.00000 1.17441 D31 -1.31616 -0.00000 0.00000 0.00001 0.00001 -1.31615 D32 -2.62172 -0.00000 0.00000 0.00000 0.00000 -2.62172 D33 -2.99869 -0.00000 0.00000 0.00000 0.00000 -2.99868 D34 0.79394 -0.00000 0.00000 0.00001 0.00001 0.79394 D35 -0.51163 -0.00000 0.00000 0.00000 0.00000 -0.51163 D36 -0.90097 -0.00000 0.00000 0.00000 0.00000 -0.90096 D37 2.89166 -0.00000 0.00000 0.00001 0.00001 2.89166 D38 1.58609 -0.00000 0.00000 0.00000 0.00000 1.58609 D39 -0.03362 0.00000 0.00000 -0.00001 -0.00001 -0.03363 D40 -2.58405 0.00000 0.00000 -0.00000 -0.00000 -2.58405 D41 2.44632 0.00000 0.00000 -0.00001 -0.00001 2.44631 D42 -0.10411 0.00000 0.00000 -0.00001 -0.00001 -0.10412 D43 0.07995 -0.00000 0.00000 0.00001 0.00001 0.07996 D44 2.67474 -0.00000 0.00000 0.00000 0.00000 2.67475 D45 -2.39598 -0.00000 0.00000 0.00001 0.00001 -2.39598 D46 0.19881 -0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88748 0.00000 0.00000 0.00001 0.00001 -2.88747 D48 0.27081 0.00000 0.00000 0.00001 0.00001 0.27081 D49 -0.26608 0.00000 0.00000 0.00001 0.00001 -0.26607 D50 2.89220 -0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29320 0.00000 0.00000 0.00001 0.00001 2.29321 D52 -0.83170 0.00000 0.00000 0.00001 0.00001 -0.83170 D53 0.04287 -0.00000 0.00000 -0.00001 -0.00001 0.04286 D54 3.07869 -0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52965 -0.00000 0.00000 -0.00001 -0.00001 -2.52966 D56 0.50617 -0.00000 0.00000 -0.00001 -0.00001 0.50616 D57 1.20081 -0.00000 0.00000 -0.00002 -0.00002 1.20080 D58 -2.04656 -0.00000 0.00000 -0.00001 -0.00001 -2.04657 D59 -0.22920 -0.00000 0.00000 -0.00000 -0.00000 -0.22920 D60 -2.56899 -0.00000 0.00000 -0.00000 -0.00000 -2.56899 D61 2.28200 -0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 0.00000 0.00000 -0.00000 -0.00000 0.47431 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25569 D72 2.69896 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 -0.00000 0.00000 0.00001 0.00001 2.78066 D74 -0.25188 0.00000 0.00000 0.00000 0.00000 -0.25188 D75 -0.06329 -0.00000 0.00000 -0.00004 -0.00004 -0.06333 D76 3.06191 -0.00000 0.00000 -0.00004 -0.00004 3.06187 D77 1.27091 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0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13582 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.232757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707972 5.250800 7.303162 2 9 0 -1.091592 8.017360 3.885004 3 9 0 3.926280 9.708402 4.030395 4 8 0 3.114453 5.636651 4.849364 5 1 0 3.289089 5.419102 3.912037 6 7 0 5.231402 7.470084 0.931337 7 7 0 4.367702 6.040627 2.442273 8 7 0 4.965587 7.083348 3.067037 9 7 0 2.060481 7.508373 8.471420 10 7 0 -0.517241 9.401881 15.385992 11 6 0 4.551082 6.321893 1.164652 12 6 0 5.469517 7.922575 2.151330 13 6 0 4.957393 7.164406 4.517698 14 6 0 3.556717 6.923857 5.050529 15 6 0 2.444174 8.031707 4.946848 16 6 0 1.085407 7.559501 4.605655 17 6 0 0.142466 8.435530 4.209544 18 6 0 0.383010 9.854953 4.363777 19 6 0 1.671965 10.260651 4.334178 20 6 0 2.684625 9.396681 4.460424 21 6 0 3.107223 7.546365 6.302336 22 6 0 2.326192 6.878761 7.363687 23 6 0 1.051610 5.472494 8.871385 24 6 0 1.337692 6.723977 9.342312 25 6 0 0.940405 7.282710 10.649340 26 6 0 0.404691 6.470893 11.657026 27 6 0 0.025939 7.010884 12.875447 28 6 0 0.185320 8.382398 13.105170 29 6 0 0.726004 9.203124 12.109419 30 6 0 1.099158 8.652036 10.893616 31 6 0 -0.203200 8.946329 14.366606 32 1 0 4.181184 5.675168 0.382474 33 1 0 5.988390 8.832266 2.413408 34 1 0 0.853053 6.506282 4.692586 35 1 0 -0.451662 10.488692 4.658298 36 1 0 3.749233 8.320889 6.709078 37 1 0 0.490757 4.681488 9.347135 38 1 0 0.289667 5.404158 11.500287 39 1 0 -0.386602 6.375189 13.650453 40 1 0 0.850052 10.264882 12.289602 41 1 0 1.518326 9.281347 10.117822 42 1 0 5.348563 8.135765 4.806523 43 1 0 5.602513 6.381517 4.924333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212986 0.000000 3 F 5.958365 5.297150 0.000000 4 O 2.854504 4.928344 4.231895 0.000000 5 H 3.745395 5.093333 4.337985 0.977960 0.000000 6 N 7.611828 7.000279 4.039501 4.816003 4.106541 7 N 5.596983 5.982711 4.021139 2.743704 1.926110 8 N 5.649340 6.183111 2.983141 2.948952 2.508861 9 N 2.566267 5.588367 5.295662 4.211116 5.163575 10 N 9.354955 11.598254 12.197885 11.763787 12.728013 11 C 6.849220 6.489583 4.480101 4.013796 3.155278 12 C 6.915849 6.786955 3.016893 4.248666 3.757889 13 C 4.688222 6.141501 2.787934 2.416705 2.489206 14 C 3.360258 4.915381 2.988468 1.375851 1.905801 15 C 3.718555 3.691796 2.418229 2.488991 2.934352 16 C 3.604751 2.338439 3.608222 2.806025 3.149386 17 C 4.707843 1.342792 3.996192 4.132288 4.369049 18 C 5.620830 2.404251 3.561935 5.048827 5.322231 19 C 5.823638 3.587667 2.340769 4.871095 5.121903 20 C 5.120872 4.061212 1.350482 3.804452 4.060448 21 C 2.868653 4.867790 3.241447 2.399623 3.204973 22 C 1.742446 5.007882 4.655962 2.913077 3.869324 23 C 1.714434 5.994469 7.045696 4.523154 5.440984 24 C 2.542733 6.111995 6.619974 4.952348 5.915957 25 C 3.989326 7.101054 7.655708 6.409034 7.374321 26 C 4.705667 8.064413 9.002697 7.374486 8.331319 27 C 6.080912 9.115368 10.036145 8.708929 9.670814 28 C 6.766733 9.315322 9.904777 9.180266 10.145354 29 C 6.299621 8.505921 8.704464 8.434028 9.385377 30 C 4.983013 7.370403 7.497488 7.048897 7.999381 31 C 8.197668 10.560123 11.156640 10.608426 11.573048 32 H 7.361574 6.749499 5.444197 4.592657 3.649550 33 H 7.420146 7.277074 2.763070 4.940177 4.602369 34 H 3.020303 2.591754 4.487404 2.427915 2.779477 35 H 6.252587 2.667391 4.491046 6.024616 6.344358 36 H 3.734317 5.612584 3.021900 3.326653 4.056542 37 H 2.446131 6.592932 8.083341 5.293965 6.157518 38 H 4.432941 8.168797 9.356857 7.229679 8.159553 39 H 6.777875 9.927625 11.056979 9.500631 10.452825 40 H 7.123316 8.913956 8.831045 9.050149 9.980686 41 H 4.919714 6.874399 6.560288 6.602128 7.520925 42 H 5.273530 6.506828 2.257976 3.352410 3.524456 43 H 4.701574 6.969019 3.831064 2.598247 2.702390 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179796 6.620284 6.150418 0.000000 10 N 15.675323 14.237294 13.681873 7.618485 0.000000 11 C 1.354849 1.321006 2.090621 7.810230 15.408463 12 C 1.322811 2.200085 1.340435 7.192818 14.600886 13 C 3.609779 2.432694 1.452947 4.913484 12.373266 14 C 4.480031 2.870677 2.438153 3.779269 11.382421 15 C 4.920202 3.733263 3.284905 3.583812 10.937233 16 C 5.540568 4.214340 4.201174 3.987170 11.053438 17 C 6.129927 5.168310 5.137725 4.764661 11.237528 18 C 6.401262 5.841149 5.510294 5.019271 11.068195 19 C 5.660052 5.353027 4.748563 4.984250 11.299233 20 C 4.759443 4.262484 3.534943 4.476980 11.385078 21 C 5.776295 4.330836 3.759663 2.408742 9.954520 22 C 7.082728 5.393565 5.046728 1.301571 8.877422 23 C 9.192681 7.256219 7.183629 2.307075 7.767977 24 C 9.298503 7.566932 7.257400 1.377009 6.865712 25 C 10.624845 8.980260 8.586801 2.459437 5.389943 26 C 11.804064 10.040032 9.744988 3.737123 4.831753 27 C 13.037234 11.342108 10.982271 4.876711 3.509237 28 C 13.209749 11.690747 11.193864 5.074621 2.595204 29 C 12.175859 10.803566 10.209416 4.229426 3.510141 30 C 10.849859 9.430165 8.869351 2.845898 4.832852 31 C 14.567795 13.096791 12.564526 6.476510 1.159869 32 H 2.150799 2.100267 3.131315 8.560903 16.157633 33 H 2.150605 3.228113 2.128866 7.340345 14.523623 34 H 5.851996 4.199226 4.459636 4.091657 11.162935 35 H 7.436360 6.922595 6.593563 5.452804 10.782804 36 H 6.025196 4.877265 4.034289 2.572531 9.729346 37 H 10.053638 8.034617 8.076674 3.349953 7.730844 38 H 11.848692 9.954048 9.787932 4.091154 5.633080 39 H 13.947640 12.179434 11.880914 5.839067 3.491422 40 H 12.490689 11.277769 10.588461 4.862303 3.493119 41 H 10.072691 8.805410 8.150360 2.479518 5.649042 42 H 3.933691 3.307774 2.068832 4.963524 12.162888 43 H 4.155324 2.793131 2.085135 5.137862 12.490808 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056003 3.614083 1.517783 0.000000 15 C 4.654840 4.120623 2.693074 1.573478 0.000000 16 C 5.038163 5.037456 3.893085 2.590238 1.478391 17 C 5.759750 5.733833 4.989412 3.827470 2.450419 18 C 6.331646 5.873803 5.309210 4.374399 2.812933 19 C 5.817992 4.965162 4.518235 3.898671 2.437183 20 C 4.878534 3.906472 3.186189 2.687680 1.468869 21 C 5.475387 4.790910 2.598837 1.468530 1.585099 22 C 6.609710 6.175654 3.886446 2.620482 2.680357 23 C 8.506557 8.407136 6.088702 4.793846 4.887821 24 C 8.795549 8.379668 6.047571 4.835641 4.717475 25 C 10.194090 9.650827 7.331250 6.190359 5.944807 26 C 11.282937 10.868215 8.495767 7.333911 7.184853 27 C 12.573557 12.061111 9.705399 8.585063 8.351803 28 C 12.879500 12.170488 9.899538 8.852734 8.472521 29 C 11.946574 11.104245 8.927220 7.939516 7.458334 30 C 10.582914 9.801006 7.599431 6.570225 6.128451 31 C 14.275239 13.507063 11.260904 10.247763 9.827357 32 H 1.080222 3.136796 4.463228 4.872363 5.422545 33 H 3.150749 1.079561 2.876238 4.063184 4.429523 34 H 5.114268 5.456703 4.160447 2.759038 2.218837 35 H 7.388859 6.923165 6.350474 5.378568 3.808662 36 H 5.948076 4.887852 2.756674 2.177049 2.211845 37 H 9.280636 9.331254 7.031300 5.734907 5.865350 38 H 11.217275 10.980723 8.581532 7.387996 7.381970 39 H 13.426794 12.996860 10.610766 9.476787 9.301079 40 H 12.369693 11.384658 9.321250 8.419778 7.838643 41 H 9.905313 8.995730 6.904347 5.948971 5.399793 42 H 4.146002 2.666483 1.086265 2.176917 2.909638 43 H 3.904390 3.175231 1.092908 2.120222 3.563529 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777402 2.384526 1.351618 0.000000 20 C 2.440045 2.729345 2.348784 1.337110 0.000000 21 C 2.639440 3.736333 4.063118 3.647048 2.644787 22 C 3.099950 4.140145 4.651142 4.587277 3.859705 23 C 4.749020 5.598115 6.322302 6.625521 6.125565 24 C 4.816396 5.541056 5.958208 6.140131 5.726291 25 C 6.051757 6.590651 6.814354 7.020297 6.768593 26 C 7.167305 7.706721 8.040138 8.342203 8.096259 27 C 8.355411 8.782999 8.981355 9.285669 9.141840 28 C 8.586563 8.895888 8.866760 9.092207 9.055767 29 C 7.690067 7.958501 7.780584 7.903643 7.898151 30 C 6.382184 6.755661 6.678223 6.778050 6.667395 31 C 9.942834 10.175771 10.061104 10.290446 10.328349 32 H 5.565052 6.211063 6.909957 6.552770 5.720054 33 H 5.519522 6.128485 6.022467 4.935703 3.927302 34 H 1.082042 2.111933 3.397448 3.859320 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326852 36 H 3.478515 4.389713 4.380096 3.703764 2.710565 37 H 5.578368 6.372518 7.184024 7.592894 7.136248 38 H 7.267369 7.897204 8.411187 8.766378 8.440127 39 H 9.240009 9.677587 9.947030 10.301819 10.149802 40 H 8.149694 8.314719 7.950149 7.997770 8.087983 41 H 5.791041 6.125043 5.892961 5.867978 5.777517 42 H 4.306615 5.248780 5.273362 4.272660 2.967534 43 H 4.679044 5.877245 6.294616 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612342 2.217217 1.367415 0.000000 25 C 4.864263 3.588746 2.539758 1.475920 0.000000 26 C 6.093687 4.721365 3.029042 2.508474 1.400524 27 C 7.279206 5.973953 4.410346 3.779689 2.421919 28 C 7.450840 6.309428 5.209888 4.270529 2.794739 29 C 6.491322 5.521344 4.950604 3.765264 2.421939 30 C 5.131733 4.136485 3.768443 2.486132 1.399974 31 C 8.829000 7.727453 6.621142 5.705850 4.230074 32 H 6.300757 7.323043 9.049691 9.458549 10.885558 33 H 5.007836 6.460119 8.795756 8.607182 9.783345 34 H 2.958775 3.073053 4.309351 4.679981 6.007777 35 H 4.901614 5.297848 6.721024 6.270156 6.936047 36 H 1.085128 2.129152 4.479519 3.911468 4.949039 37 H 4.931958 3.482944 1.080086 2.211127 2.943514 38 H 6.288590 4.840801 2.737947 2.738089 2.162529 39 H 8.220297 6.865585 5.071765 4.653484 3.404588 40 H 6.952159 6.157065 5.889975 4.632744 3.404698 41 H 4.482487 3.743037 4.034698 2.678468 2.147337 42 H 2.758342 4.153778 6.486903 6.217203 7.368722 43 H 3.079324 4.114849 6.092312 6.150164 7.437951 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425449 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916819 13.233463 13.607461 12.724228 11.350979 33 H 11.054332 12.178773 12.173404 11.038246 9.790352 34 H 6.978947 8.240021 8.645070 7.892940 6.566399 35 H 8.115309 8.935591 8.728795 7.652371 6.682629 36 H 6.252250 7.321416 7.322243 6.251555 4.964162 37 H 2.923178 4.253366 5.283261 5.303842 4.304300 38 H 1.084307 2.131240 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872060 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871268 3.392530 2.144843 1.083324 42 H 8.610636 9.731557 9.776883 8.708593 7.441550 43 H 8.506145 9.732137 10.013771 9.130568 7.814589 31 32 33 34 35 31 C 0.000000 32 H 15.015966 0.000000 33 H 13.462085 4.166288 0.000000 34 H 10.032754 5.508563 6.080834 0.000000 35 H 9.833201 7.931958 7.018372 4.190829 0.000000 36 H 8.640060 6.871123 4.871151 3.968235 5.152920 37 H 6.623106 9.745347 9.773919 5.012580 7.523095 38 H 4.583195 11.782322 11.260495 6.919312 8.556569 39 H 2.675308 14.049696 13.151005 9.044186 9.888578 40 H 2.676166 13.188693 11.224710 8.475950 7.744763 41 H 4.596526 10.717851 8.918584 6.129988 5.928316 42 H 11.084866 5.195144 2.573226 4.783075 6.261058 43 H 11.377218 4.811193 3.529846 4.756747 7.320704 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590266 2.280077 0.000000 39 H 8.311050 4.707114 2.454273 0.000000 40 H 6.582295 6.321510 4.956177 4.302433 0.000000 41 H 4.185566 4.775831 4.295744 4.955198 2.475997 42 H 2.492357 7.493161 8.823864 10.686759 8.987002 43 H 3.221976 6.970031 8.510273 10.583700 9.587159 41 42 43 41 H 0.000000 42 H 6.647779 0.000000 43 H 7.215395 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252911 0.0642908 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3127193787 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2785884483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000004 -0.000006 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1229 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2320 1478. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001712 -0.000000352 0.000000174 2 9 -0.000000070 -0.000002462 -0.000000157 3 9 -0.000001393 0.000001117 -0.000000057 4 8 0.000001541 0.000000724 0.000000101 5 1 0.000001735 0.000000636 0.000000194 6 7 0.000000295 0.000002008 0.000000178 7 7 0.000001448 0.000001355 0.000000117 8 7 0.000000451 0.000001907 0.000000115 9 7 -0.000000079 0.000000031 -0.000000019 10 7 -0.000001741 -0.000001506 -0.000000223 11 6 0.000001132 0.000001289 0.000000250 12 6 0.000000161 0.000002126 0.000000231 13 6 0.000000449 0.000001960 0.000000157 14 6 0.000000297 0.000000474 0.000000086 15 6 0.000000113 0.000000410 0.000000136 16 6 0.000000008 -0.000000905 -0.000000084 17 6 -0.000000638 -0.000001690 -0.000000194 18 6 -0.000001285 -0.000001152 -0.000000156 19 6 -0.000001868 -0.000000816 -0.000000084 20 6 -0.000001324 0.000000428 -0.000000234 21 6 0.000000257 0.000000757 -0.000000093 22 6 0.000000427 0.000000173 0.000000054 23 6 0.000001466 -0.000000680 0.000000077 24 6 0.000000433 -0.000000564 0.000000016 25 6 0.000000072 -0.000000701 -0.000000049 26 6 0.000000603 -0.000001046 -0.000000055 27 6 0.000000137 -0.000001292 -0.000000061 28 6 -0.000000883 -0.000001140 -0.000000135 29 6 -0.000001412 -0.000000722 -0.000000242 30 6 -0.000000991 -0.000000565 -0.000000110 31 6 -0.000001382 -0.000001302 -0.000000151 32 1 0.000001691 0.000001117 0.000000184 33 1 -0.000000659 0.000002549 0.000000150 34 1 0.000000888 -0.000001157 -0.000000005 35 1 -0.000001994 -0.000002017 -0.000000259 36 1 -0.000000490 0.000001088 0.000000098 37 1 0.000001949 -0.000001062 0.000000064 38 1 0.000001373 -0.000001124 0.000000027 39 1 0.000000560 -0.000001509 -0.000000062 40 1 -0.000002244 -0.000000658 -0.000000218 41 1 -0.000001420 -0.000000299 -0.000000117 42 1 -0.000000294 0.000002178 0.000000121 43 1 0.000000972 0.000002392 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002549 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000066 Search for a local minimum. Step number 226 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -2.82D-11 DEPred=-2.23D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.12971322D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34177 0.65823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 -0.00000 0.00000 3.29274 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 0.00000 -0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 -0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 -0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 -0.00000 0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 -0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 0.00000 2.77512 R23 2.79375 0.00000 0.00000 -0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 -0.00000 0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 0.00000 -0.00000 2.99540 R26 2.54480 0.00000 -0.00000 0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 -0.00000 0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 0.00000 -0.00000 2.55419 R30 2.05715 0.00000 -0.00000 0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 0.00000 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-3.12042 0.00000 0.00000 0.00000 0.00000 -3.12042 D93 3.13435 -0.00000 -0.00000 0.00000 -0.00000 3.13435 D94 -0.00617 -0.00000 -0.00000 0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 -0.00000 0.00000 -0.00000 -0.00685 D96 3.13582 0.00000 -0.00000 0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 -0.00000 0.00000 0.00000 -3.14014 D99 3.12466 0.00000 -0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 -0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 -0.00000 0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.121981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708004 5.250786 7.303171 2 9 0 -1.091592 8.017395 3.885054 3 9 0 3.926294 9.708397 4.030392 4 8 0 3.114447 5.636648 4.849355 5 1 0 3.289079 5.419101 3.912027 6 7 0 5.231384 7.470081 0.931324 7 7 0 4.367690 6.040621 2.442261 8 7 0 4.965581 7.083339 3.067024 9 7 0 2.060490 7.508368 8.471418 10 7 0 -0.517288 9.401893 15.385965 11 6 0 4.551063 6.321890 1.164640 12 6 0 5.469507 7.922568 2.151317 13 6 0 4.957395 7.164393 4.517685 14 6 0 3.556722 6.923850 5.050525 15 6 0 2.444187 8.031710 4.946859 16 6 0 1.085412 7.559515 4.605678 17 6 0 0.142472 8.435554 4.209582 18 6 0 0.383030 9.854974 4.363821 19 6 0 1.671987 10.260661 4.334209 20 6 0 2.684643 9.396683 4.460437 21 6 0 3.107242 7.546355 6.302339 22 6 0 2.326210 6.878753 7.363689 23 6 0 1.051635 5.472483 8.871391 24 6 0 1.337704 6.723971 9.342312 25 6 0 0.940406 7.282708 10.649334 26 6 0 0.404719 6.470887 11.657032 27 6 0 0.025954 7.010882 12.875447 28 6 0 0.185296 8.382403 13.105153 29 6 0 0.725953 9.203133 12.109391 30 6 0 1.099120 8.652041 10.893593 31 6 0 -0.203238 8.946338 14.366583 32 1 0 4.181159 5.675168 0.382462 33 1 0 5.988383 8.832257 2.413395 34 1 0 0.853051 6.506298 4.692606 35 1 0 -0.451634 10.488718 4.658357 36 1 0 3.749262 8.320870 6.709080 37 1 0 0.490784 4.681476 9.347143 38 1 0 0.289727 5.404146 11.500306 39 1 0 -0.386565 6.375184 13.650462 40 1 0 0.849970 10.264896 12.289561 41 1 0 1.518268 9.281356 10.117791 42 1 0 5.348573 8.135748 4.806512 43 1 0 5.602514 6.381498 4.924314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213002 0.000000 3 F 5.958372 5.297149 0.000000 4 O 2.854503 4.928346 4.231895 0.000000 5 H 3.745396 5.093342 4.337985 0.977960 0.000000 6 N 7.611827 7.000292 4.039497 4.816001 4.106538 7 N 5.596983 5.982729 4.021141 2.743704 1.926110 8 N 5.649336 6.183120 2.983140 2.948951 2.508859 9 N 2.566267 5.588333 5.295665 4.211117 5.163576 10 N 9.354954 11.598173 12.197885 11.763789 12.728013 11 C 6.849221 6.489603 4.480101 4.013795 3.155276 12 C 6.915846 6.786962 3.016889 4.248664 3.757886 13 C 4.688216 6.141504 2.787935 2.416706 2.489205 14 C 3.360256 4.915382 2.988470 1.375851 1.905801 15 C 3.718563 3.691797 2.418229 2.488991 2.934356 16 C 3.604764 2.338439 3.608221 2.806026 3.149393 17 C 4.707858 1.342792 3.996191 4.132289 4.369057 18 C 5.620844 2.404251 3.561935 5.048828 5.322237 19 C 5.823649 3.587666 2.340769 4.871094 5.121906 20 C 5.120881 4.061212 1.350482 3.804452 4.060450 21 C 2.868653 4.867787 3.241452 2.399624 3.204975 22 C 1.742446 5.007872 4.655967 2.913078 3.869325 23 C 1.714434 5.994460 7.045701 4.523154 5.440984 24 C 2.542733 6.111963 6.619977 4.952348 5.915957 25 C 3.989326 7.101005 7.655710 6.409035 7.374321 26 C 4.705666 8.064383 9.002699 7.374486 8.331320 27 C 6.080911 9.115325 10.036146 8.708930 9.670814 28 C 6.766732 9.315251 9.904777 9.180267 10.145354 29 C 6.299620 8.505831 8.704464 8.434029 9.385376 30 C 4.983012 7.370320 7.497488 7.048898 7.999381 31 C 8.197666 10.560046 11.156640 10.608427 11.573047 32 H 7.361577 6.749524 5.444197 4.592656 3.649548 33 H 7.420141 7.277075 2.763063 4.940175 4.602366 34 H 3.020315 2.591755 4.487403 2.427915 2.779484 35 H 6.252601 2.667392 4.491046 6.024616 6.344364 36 H 3.734314 5.612583 3.021910 3.326653 4.056543 37 H 2.446131 6.592927 8.083347 5.293965 6.157519 38 H 4.432941 8.168793 9.356859 7.229679 8.159554 39 H 6.777875 9.927594 11.056980 9.500632 10.452826 40 H 7.123315 8.913847 8.831044 9.050150 9.980685 41 H 4.919713 6.874298 6.560288 6.602128 7.520923 42 H 5.273524 6.506828 2.257977 3.352410 3.524455 43 H 4.701562 6.969022 3.831065 2.598249 2.702390 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179795 6.620286 6.150421 0.000000 10 N 15.675323 14.237297 13.681880 7.618486 0.000000 11 C 1.354849 1.321005 2.090621 7.810230 15.408462 12 C 1.322811 2.200085 1.340435 7.192819 14.600891 13 C 3.609779 2.432694 1.452947 4.913490 12.373280 14 C 4.480031 2.870680 2.438154 3.779270 11.382424 15 C 4.920205 3.733271 3.284907 3.583801 10.937215 16 C 5.540574 4.214352 4.201180 3.987147 11.053397 17 C 6.129937 5.168326 5.137733 4.764631 11.237465 18 C 6.401272 5.841164 5.510301 5.019242 11.068130 19 C 5.660059 5.353038 4.748567 4.984230 11.299191 20 C 4.759446 4.262492 3.534945 4.476971 11.385058 21 C 5.776295 4.330838 3.759663 2.408743 9.954522 22 C 7.082727 5.393567 5.046728 1.301571 8.877422 23 C 9.192680 7.256219 7.183628 2.307075 7.767976 24 C 9.298502 7.566933 7.257401 1.377009 6.865712 25 C 10.624845 8.980262 8.586804 2.459437 5.389943 26 C 11.804062 10.040033 9.744988 3.737122 4.831753 27 C 13.037232 11.342109 10.982273 4.876710 3.509237 28 C 13.209748 11.690749 11.193870 5.074622 2.595204 29 C 12.175859 10.803570 10.209425 4.229428 3.510141 30 C 10.849859 9.430169 8.869359 2.845901 4.832852 31 C 14.567794 13.096794 12.564533 6.476510 1.159869 32 H 2.150799 2.100267 3.131315 8.560904 16.157629 33 H 2.150605 3.228113 2.128866 7.340346 14.523630 34 H 5.852001 4.199237 4.459640 4.091635 11.162895 35 H 7.436372 6.922610 6.593570 5.452769 10.782721 36 H 6.025196 4.877267 4.034289 2.572537 9.729357 37 H 10.053637 8.034617 8.076673 3.349953 7.730841 38 H 11.848689 9.954047 9.787928 4.091150 5.633080 39 H 13.947638 12.179435 11.880914 5.839065 3.491421 40 H 12.490690 11.277774 10.588472 4.862306 3.493120 41 H 10.072691 8.805414 8.150371 2.479522 5.649042 42 H 3.933691 3.307774 2.068832 4.963530 12.162906 43 H 4.155324 2.793129 2.085135 5.137871 12.490833 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056005 3.614082 1.517783 0.000000 15 C 4.654846 4.120623 2.693074 1.573478 0.000000 16 C 5.038174 5.037459 3.893086 2.590238 1.478392 17 C 5.759767 5.733839 4.989415 3.827470 2.450419 18 C 6.331662 5.873808 5.309211 4.374399 2.812933 19 C 5.818003 4.965164 4.518235 3.898671 2.437182 20 C 4.878541 3.906472 3.186189 2.687681 1.468869 21 C 5.475389 4.790909 2.598836 1.468530 1.585099 22 C 6.609712 6.175654 3.886446 2.620482 2.680354 23 C 8.506557 8.407135 6.088701 4.793845 4.887821 24 C 8.795548 8.379669 6.047574 4.835642 4.717467 25 C 10.194089 9.650828 7.331256 6.190360 5.944795 26 C 11.282937 10.868214 8.495768 7.333910 7.184846 27 C 12.573557 12.061111 9.705403 8.585063 8.351793 28 C 12.879499 12.170492 9.899549 8.852735 8.472505 29 C 11.946573 11.104251 8.927237 7.939520 7.458312 30 C 10.582913 9.801011 7.599446 6.570228 6.128431 31 C 14.275238 13.507068 11.260917 10.247765 9.827340 32 H 1.080222 3.136796 4.463228 4.872364 5.422553 33 H 3.150749 1.079561 2.876238 4.063182 4.429520 34 H 5.114279 5.456706 4.160448 2.759038 2.218837 35 H 7.388876 6.923171 6.350474 5.378568 3.808661 36 H 5.948078 4.887852 2.756672 2.177049 2.211845 37 H 9.280635 9.331253 7.031298 5.734906 5.865351 38 H 11.217274 10.980718 8.581526 7.387992 7.381968 39 H 13.426793 12.996858 10.610767 9.476786 9.301072 40 H 12.369692 11.384667 9.321273 8.419783 7.838618 41 H 9.905312 8.995738 6.904369 5.948976 5.399766 42 H 4.146002 2.666483 1.086265 2.176917 2.909636 43 H 3.904389 3.175232 1.092908 2.120222 3.563529 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440045 2.729346 2.348784 1.337110 0.000000 21 C 2.639438 3.736330 4.063116 3.647047 2.644789 22 C 3.099942 4.140136 4.651134 4.587272 3.859705 23 C 4.749016 5.598109 6.322298 6.625519 6.125567 24 C 4.816377 5.541030 5.958184 6.140116 5.726285 25 C 6.051729 6.590611 6.814315 7.020272 6.768582 26 C 7.167290 7.706698 8.040114 8.342187 8.096253 27 C 8.355389 8.782965 8.981322 9.285647 9.141830 28 C 8.586526 8.895833 8.866704 9.092170 9.055750 29 C 7.690019 7.958430 7.780510 7.903594 7.898127 30 C 6.382137 6.755594 6.678155 6.778005 6.667373 31 C 9.942794 10.175710 10.061042 10.290406 10.328329 32 H 5.565067 6.211084 6.909977 6.552785 5.720062 33 H 5.519521 6.128486 6.022467 4.935701 3.927297 34 H 1.082042 2.111933 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478514 4.389712 4.380095 3.703764 2.710568 37 H 5.578367 6.372515 7.184023 7.592895 7.136251 38 H 7.267367 7.897200 8.411182 8.766375 8.440126 39 H 9.239993 9.677563 9.947005 10.301803 10.149795 40 H 8.149637 8.314632 7.950058 7.997710 8.087954 41 H 5.790983 6.124959 5.892874 5.867920 5.777489 42 H 4.306614 5.248780 5.273360 4.272658 2.967532 43 H 4.679045 5.877247 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093685 4.721363 3.029043 2.508473 1.400524 27 C 7.279205 5.973952 4.410346 3.779689 2.421918 28 C 7.450841 6.309428 5.209886 4.270529 2.794739 29 C 6.491326 5.521345 4.950602 3.765264 2.421938 30 C 5.131736 4.136487 3.768441 2.486132 1.399974 31 C 8.829002 7.727453 6.621141 5.705850 4.230074 32 H 6.300760 7.323045 9.049692 9.458548 10.885556 33 H 5.007834 6.460117 8.795754 8.607182 9.783347 34 H 2.958773 3.073045 4.309345 4.679961 6.007749 35 H 4.901610 5.297838 6.721019 6.270127 6.935999 36 H 1.085128 2.129153 4.479519 3.911471 4.949046 37 H 4.931959 3.482944 1.080086 2.211126 2.943513 38 H 6.288586 4.840798 2.737949 2.738089 2.162529 39 H 8.220295 6.865584 5.071766 4.653484 3.404588 40 H 6.952164 6.157067 5.889973 4.632744 3.404698 41 H 4.482493 3.743040 4.034695 2.678468 2.147337 42 H 2.758341 4.153778 6.486902 6.217207 7.368730 43 H 3.079321 4.114849 6.092309 6.150170 7.437963 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916819 13.233462 13.607458 12.724222 11.350974 33 H 11.054329 12.178773 12.173409 11.038255 9.790360 34 H 6.978931 8.239999 8.645034 7.892893 6.566354 35 H 8.115280 8.935548 8.728723 7.652277 6.682544 36 H 6.252250 7.321418 7.322253 6.251571 4.964179 37 H 2.923180 4.253366 5.283258 5.303837 4.304296 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610637 9.731562 9.776897 8.708614 7.441570 43 H 8.506148 9.732146 10.013790 9.130597 7.814616 31 32 33 34 35 31 C 0.000000 32 H 15.015962 0.000000 33 H 13.462091 4.166288 0.000000 34 H 10.032715 5.508577 6.080833 0.000000 35 H 9.833123 7.931980 7.018372 4.190829 0.000000 36 H 8.640070 6.871126 4.871149 3.968233 5.152917 37 H 6.623103 9.745347 9.773917 5.012577 7.523093 38 H 4.583196 11.782323 11.260488 6.919310 8.556562 39 H 2.675308 14.049696 13.151002 9.044171 9.888547 40 H 2.676166 13.188686 11.224724 8.475895 7.744647 41 H 4.596526 10.717845 8.918595 6.129934 5.928208 42 H 11.084882 5.195144 2.573226 4.783074 6.261055 43 H 11.377240 4.811192 3.529848 4.756749 7.320703 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590258 2.280084 0.000000 39 H 8.311049 4.707116 2.454273 0.000000 40 H 6.582317 6.321504 4.956177 4.302434 0.000000 41 H 4.185591 4.775825 4.295744 4.955198 2.475997 42 H 2.492355 7.493159 8.823857 10.686760 8.987031 43 H 3.221971 6.970027 8.510264 10.583703 9.587196 41 42 43 41 H 0.000000 42 H 6.647807 0.000000 43 H 7.215431 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252920 0.0642910 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3133037850 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2791728404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000003 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1803. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1223 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2233 212. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001627 -0.000000290 0.000000056 2 9 -0.000000279 -0.000002535 -0.000000237 3 9 -0.000001264 0.000001199 -0.000000040 4 8 0.000001535 0.000000649 0.000000163 5 1 0.000001735 0.000000630 0.000000139 6 7 0.000000410 0.000001904 0.000000210 7 7 0.000001293 0.000001306 0.000000162 8 7 0.000000547 0.000001925 0.000000172 9 7 0.000000050 -0.000000087 -0.000000039 10 7 -0.000001656 -0.000001579 -0.000000355 11 6 0.000001224 0.000001425 0.000000173 12 6 0.000000035 0.000002134 0.000000093 13 6 0.000000401 0.000001900 0.000000209 14 6 0.000000464 0.000000857 0.000000117 15 6 -0.000000327 0.000000066 -0.000000002 16 6 0.000000158 -0.000000852 -0.000000019 17 6 -0.000000205 -0.000001611 -0.000000078 18 6 -0.000001602 -0.000001441 -0.000000212 19 6 -0.000001904 -0.000000318 -0.000000219 20 6 -0.000001173 0.000000027 0.000000043 21 6 0.000000076 0.000000647 0.000000015 22 6 0.000000486 0.000000224 0.000000107 23 6 0.000001408 -0.000000721 0.000000054 24 6 0.000000514 -0.000000395 0.000000008 25 6 0.000000017 -0.000000703 -0.000000023 26 6 0.000000540 -0.000001007 -0.000000118 27 6 0.000000050 -0.000001452 -0.000000160 28 6 -0.000000808 -0.000001186 -0.000000324 29 6 -0.000001257 -0.000000669 -0.000000281 30 6 -0.000000923 -0.000000637 -0.000000136 31 6 -0.000001529 -0.000001094 0.000000322 32 1 0.000001715 0.000001121 0.000000204 33 1 -0.000000686 0.000002519 0.000000138 34 1 0.000000904 -0.000000984 -0.000000015 35 1 -0.000001945 -0.000002000 -0.000000312 36 1 -0.000000521 0.000001122 0.000000044 37 1 0.000001944 -0.000001093 0.000000065 38 1 0.000001260 -0.000001093 -0.000000005 39 1 0.000000456 -0.000001493 -0.000000047 40 1 -0.000002129 -0.000000661 -0.000000143 41 1 -0.000001332 -0.000000315 -0.000000082 42 1 -0.000000293 0.000002189 0.000000125 43 1 0.000000987 0.000002373 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002535 RMS 0.000001001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000102 Search for a local minimum. Step number 227 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 1.55D-11 DEPred=-4.12D-11 R=-3.75D-01 Trust test=-3.75D-01 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.65237193D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40079 0.59921 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 -0.00000 0.00000 -0.00000 3.29274 R2 3.23981 0.00000 -0.00000 0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 0.00000 2.53751 R4 2.55204 0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 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-0.00179 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.086401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707989 5.250794 7.303166 2 9 0 -1.091595 8.017375 3.885037 3 9 0 3.926281 9.708399 4.030383 4 8 0 3.114452 5.636649 4.849359 5 1 0 3.289086 5.419102 3.912032 6 7 0 5.231397 7.470082 0.931330 7 7 0 4.367697 6.040625 2.442267 8 7 0 4.965585 7.083345 3.067030 9 7 0 2.060488 7.508371 8.471419 10 7 0 -0.517267 9.401888 15.385977 11 6 0 4.551075 6.321891 1.164645 12 6 0 5.469516 7.922571 2.151322 13 6 0 4.957394 7.164402 4.517691 14 6 0 3.556720 6.923854 5.050526 15 6 0 2.444180 8.031708 4.946853 16 6 0 1.085408 7.559506 4.605668 17 6 0 0.142466 8.435539 4.209569 18 6 0 0.383016 9.854962 4.363807 19 6 0 1.671971 10.260653 4.334197 20 6 0 2.684631 9.396681 4.460428 21 6 0 3.107234 7.546361 6.302337 22 6 0 2.326202 6.878758 7.363688 23 6 0 1.051623 5.472490 8.871387 24 6 0 1.337699 6.723974 9.342312 25 6 0 0.940406 7.282710 10.649336 26 6 0 0.404699 6.470891 11.657026 27 6 0 0.025940 7.010884 12.875443 28 6 0 0.185308 8.382401 13.105160 29 6 0 0.725985 9.203128 12.109406 30 6 0 1.099146 8.652038 10.893606 31 6 0 -0.203220 8.946335 14.366593 32 1 0 4.181174 5.675167 0.382468 33 1 0 5.988391 8.832261 2.413400 34 1 0 0.853053 6.506287 4.692597 35 1 0 -0.451651 10.488702 4.658341 36 1 0 3.749247 8.320881 6.709078 37 1 0 0.490770 4.681484 9.347138 38 1 0 0.289686 5.404154 11.500291 39 1 0 -0.386595 6.375189 13.650452 40 1 0 0.850022 10.264888 12.289585 41 1 0 1.518309 9.281350 10.117810 42 1 0 5.348566 8.135760 4.806516 43 1 0 5.602515 6.381512 4.924323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212988 0.000000 3 F 5.958370 5.297148 0.000000 4 O 2.854504 4.928347 4.231895 0.000000 5 H 3.745396 5.093340 4.337983 0.977960 0.000000 6 N 7.611829 7.000296 4.039495 4.816003 4.106541 7 N 5.596983 5.982725 4.021135 2.743704 1.926110 8 N 5.649339 6.183120 2.983138 2.948952 2.508861 9 N 2.566267 5.588346 5.295669 4.211117 5.163576 10 N 9.354954 11.598204 12.197892 11.763788 12.728013 11 C 6.849221 6.489602 4.480096 4.013796 3.155278 12 C 6.915849 6.786968 3.016890 4.248666 3.757889 13 C 4.688220 6.141505 2.787936 2.416706 2.489206 14 C 3.360257 4.915382 2.988470 1.375851 1.905801 15 C 3.718558 3.691797 2.418230 2.488991 2.934354 16 C 3.604754 2.338439 3.608221 2.806026 3.149390 17 C 4.707845 1.342792 3.996191 4.132290 4.369055 18 C 5.620831 2.404252 3.561935 5.048828 5.322236 19 C 5.823639 3.587666 2.340769 4.871094 5.121904 20 C 5.120876 4.061212 1.350482 3.804452 4.060448 21 C 2.868653 4.867787 3.241454 2.399624 3.204974 22 C 1.742446 5.007873 4.655969 2.913077 3.869324 23 C 1.714434 5.994456 7.045702 4.523154 5.440984 24 C 2.542733 6.111972 6.619980 4.952348 5.915957 25 C 3.989326 7.101021 7.655714 6.409035 7.374321 26 C 4.705666 8.064385 9.002704 7.374486 8.331319 27 C 6.080911 9.115333 10.036152 8.708930 9.670814 28 C 6.766732 9.315277 9.904783 9.180267 10.145354 29 C 6.299621 8.505872 8.704471 8.434028 9.385377 30 C 4.983012 7.370358 7.497495 7.048897 7.999381 31 C 8.197667 10.560075 11.156647 10.608426 11.573048 32 H 7.361576 6.749520 5.444191 4.592657 3.649549 33 H 7.420145 7.277084 2.763069 4.940177 4.602369 34 H 3.020307 2.591755 4.487402 2.427915 2.779481 35 H 6.252586 2.667393 4.491046 6.024616 6.344363 36 H 3.734316 5.612582 3.021912 3.326653 4.056543 37 H 2.446131 6.592920 8.083347 5.293965 6.157518 38 H 4.432941 8.168779 9.356863 7.229679 8.159553 39 H 6.777875 9.927594 11.056985 9.500632 10.452826 40 H 7.123315 8.913900 8.831051 9.050149 9.980685 41 H 4.919714 6.874350 6.560295 6.602128 7.520924 42 H 5.273528 6.506828 2.257979 3.352410 3.524456 43 H 4.701569 6.969022 3.831066 2.598249 2.702392 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179797 6.620285 6.150420 0.000000 10 N 15.675325 14.237295 13.681877 7.618486 0.000000 11 C 1.354849 1.321005 2.090621 7.810231 15.408463 12 C 1.322811 2.200085 1.340435 7.192820 14.600891 13 C 3.609778 2.432694 1.452947 4.913487 12.373273 14 C 4.480032 2.870678 2.438154 3.779270 11.382423 15 C 4.920206 3.733267 3.284906 3.583807 10.937224 16 C 5.540576 4.214347 4.201180 3.987158 11.053415 17 C 6.129941 5.168322 5.137733 4.764643 11.237489 18 C 6.401277 5.841161 5.510302 5.019251 11.068153 19 C 5.660062 5.353034 4.748567 4.984237 11.299207 20 C 4.759447 4.262487 3.534945 4.476977 11.385069 21 C 5.776297 4.330837 3.759663 2.408742 9.954522 22 C 7.082729 5.393566 5.046728 1.301571 8.877422 23 C 9.192682 7.256219 7.183629 2.307075 7.767976 24 C 9.298504 7.566933 7.257401 1.377009 6.865712 25 C 10.624846 8.980261 8.586803 2.459437 5.389943 26 C 11.804065 10.040033 9.744989 3.737123 4.831753 27 C 13.037235 11.342109 10.982273 4.876710 3.509238 28 C 13.209750 11.690748 11.193867 5.074622 2.595205 29 C 12.175861 10.803568 10.209420 4.229427 3.510141 30 C 10.849860 9.430166 8.869354 2.845899 4.832852 31 C 14.567796 13.096793 12.564530 6.476510 1.159869 32 H 2.150799 2.100267 3.131315 8.560904 16.157632 33 H 2.150605 3.228113 2.128866 7.340348 14.523629 34 H 5.852002 4.199232 4.459639 4.091647 11.162914 35 H 7.436378 6.922607 6.593571 5.452778 10.782747 36 H 6.025197 4.877266 4.034289 2.572534 9.729352 37 H 10.053639 8.034617 8.076674 3.349953 7.730843 38 H 11.848692 9.954048 9.787932 4.091153 5.633080 39 H 13.947641 12.179435 11.880915 5.839066 3.491422 40 H 12.490691 11.277771 10.588466 4.862304 3.493120 41 H 10.072692 8.805412 8.150365 2.479519 5.649042 42 H 3.933690 3.307774 2.068832 4.963526 12.162897 43 H 4.155323 2.793132 2.085135 5.137865 12.490820 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056004 3.614084 1.517783 0.000000 15 C 4.654844 4.120626 2.693073 1.573478 0.000000 16 C 5.038172 5.037463 3.893086 2.590238 1.478392 17 C 5.759766 5.733845 4.989415 3.827470 2.450420 18 C 6.331662 5.873815 5.309211 4.374399 2.812933 19 C 5.818002 4.965170 4.518235 3.898670 2.437181 20 C 4.878538 3.906476 3.186189 2.687680 1.468869 21 C 5.475388 4.790911 2.598836 1.468531 1.585099 22 C 6.609712 6.175655 3.886446 2.620482 2.680355 23 C 8.506558 8.407137 6.088702 4.793846 4.887820 24 C 8.795549 8.379670 6.047573 4.835642 4.717470 25 C 10.194090 9.650829 7.331253 6.190360 5.944800 26 C 11.282938 10.868217 8.495769 7.333911 7.184848 27 C 12.573558 12.061114 9.705403 8.585063 8.351797 28 C 12.879500 12.170491 9.899544 8.852735 8.472512 29 C 11.946574 11.104249 8.927227 7.939518 7.458324 30 C 10.582915 9.801009 7.599437 6.570226 6.128442 31 C 14.275239 13.507067 11.260911 10.247765 9.827348 32 H 1.080222 3.136797 4.463228 4.872364 5.422550 33 H 3.150749 1.079561 2.876238 4.063185 4.429526 34 H 5.114276 5.456708 4.160448 2.759038 2.218837 35 H 7.388876 6.923177 6.350474 5.378567 3.808661 36 H 5.948077 4.887853 2.756672 2.177050 2.211845 37 H 9.280636 9.331255 7.031300 5.734906 5.865349 38 H 11.217275 10.980723 8.581531 7.387995 7.381967 39 H 13.426794 12.996861 10.610769 9.476787 9.301074 40 H 12.369693 11.384663 9.321259 8.419780 7.838632 41 H 9.905313 8.995735 6.904355 5.948973 5.399781 42 H 4.146002 2.666483 1.086265 2.176917 2.909636 43 H 3.904390 3.175230 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440045 2.729345 2.348784 1.337110 0.000000 21 C 2.639438 3.736330 4.063114 3.647045 2.644788 22 C 3.099945 4.140138 4.651134 4.587271 3.859705 23 C 4.749014 5.598105 6.322292 6.625514 6.125566 24 C 4.816384 5.541037 5.958189 6.140118 5.726288 25 C 6.051741 6.590624 6.814326 7.020280 6.768588 26 C 7.167293 7.706699 8.040114 8.342188 8.096255 27 C 8.355396 8.782972 8.981327 9.285651 9.141835 28 C 8.586542 8.895853 8.866723 9.092183 9.055759 29 C 7.690043 7.958462 7.780541 7.903615 7.898141 30 C 6.382161 6.755624 6.678184 6.778025 6.667386 31 C 9.942812 10.175733 10.061064 10.290420 10.328340 32 H 5.565063 6.211081 6.909975 6.552781 5.720058 33 H 5.519528 6.128495 6.022477 4.935711 3.927305 34 H 1.082042 2.111933 3.397448 3.859319 3.429716 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478515 4.389711 4.380093 3.703762 2.710568 37 H 5.578363 6.372508 7.184015 7.592888 7.136249 38 H 7.267361 7.897189 8.411171 8.766368 8.440125 39 H 9.239995 9.677563 9.947004 10.301803 10.149797 40 H 8.149667 8.314675 7.950100 7.997739 8.087971 41 H 5.791015 6.125002 5.892917 5.867949 5.777506 42 H 4.306614 5.248780 5.273361 4.272658 2.967532 43 H 4.679045 5.877248 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217217 1.367415 0.000000 25 C 4.864264 3.588746 2.539758 1.475920 0.000000 26 C 6.093687 4.721364 3.029042 2.508474 1.400524 27 C 7.279206 5.973953 4.410345 3.779689 2.421919 28 C 7.450841 6.309428 5.209887 4.270529 2.794739 29 C 6.491324 5.521344 4.950603 3.765264 2.421939 30 C 5.131734 4.136486 3.768442 2.486132 1.399974 31 C 8.829001 7.727453 6.621142 5.705850 4.230074 32 H 6.300759 7.323045 9.049692 9.458549 10.885557 33 H 5.007837 6.460120 8.795757 8.607184 9.783348 34 H 2.958774 3.073049 4.309346 4.679970 6.007763 35 H 4.901607 5.297836 6.721010 6.270131 6.936010 36 H 1.085128 2.129153 4.479520 3.911470 4.949043 37 H 4.931959 3.482944 1.080086 2.211126 2.943513 38 H 6.288589 4.840800 2.737947 2.738089 2.162529 39 H 8.220297 6.865585 5.071764 4.653484 3.404588 40 H 6.952161 6.157065 5.889974 4.632744 3.404698 41 H 4.482489 3.743038 4.034697 2.678468 2.147337 42 H 2.758341 4.153777 6.486903 6.217205 7.368726 43 H 3.079322 4.114848 6.092311 6.150167 7.437956 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916820 13.233463 13.607460 12.724226 11.350977 33 H 11.054333 12.178776 12.173409 11.038251 9.790357 34 H 6.978936 8.240007 8.645051 7.892918 6.566379 35 H 8.115277 8.935552 8.728744 7.652314 6.682577 36 H 6.252252 7.321419 7.322248 6.251562 4.964170 37 H 2.923178 4.253365 5.283259 5.303840 4.304299 38 H 1.084307 2.131240 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610638 9.731561 9.776890 8.708602 7.441558 43 H 8.506148 9.732143 10.013780 9.130579 7.814599 31 32 33 34 35 31 C 0.000000 32 H 15.015965 0.000000 33 H 13.462091 4.166288 0.000000 34 H 10.032734 5.508572 6.080837 0.000000 35 H 9.833147 7.931978 7.018383 4.190829 0.000000 36 H 8.640066 6.871125 4.871152 3.968235 5.152914 37 H 6.623104 9.745348 9.773920 5.012575 7.523082 38 H 4.583196 11.782323 11.260495 6.919305 8.556547 39 H 2.675308 14.049696 13.151007 9.044174 9.888543 40 H 2.676166 13.188690 11.224718 8.475926 7.744697 41 H 4.596526 10.717849 8.918590 6.129966 5.928258 42 H 11.084875 5.195144 2.573226 4.783074 6.261055 43 H 11.377229 4.811194 3.529845 4.756749 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590264 2.280078 0.000000 39 H 8.311052 4.707114 2.454273 0.000000 40 H 6.582305 6.321508 4.956177 4.302434 0.000000 41 H 4.185576 4.775829 4.295744 4.955198 2.475997 42 H 2.492355 7.493161 8.823864 10.686763 8.987014 43 H 3.221972 6.970030 8.510272 10.583705 9.587173 41 42 43 41 H 0.000000 42 H 6.647789 0.000000 43 H 7.215408 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252917 0.0642909 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3130569874 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2789260496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000007 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2784 1333. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3235 3124. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001649 -0.000000387 0.000000101 2 9 -0.000000060 -0.000002471 -0.000000142 3 9 -0.000001399 0.000001097 -0.000000047 4 8 0.000001534 0.000000652 0.000000100 5 1 0.000001734 0.000000657 0.000000190 6 7 0.000000430 0.000001935 0.000000080 7 7 0.000001411 0.000001416 0.000000187 8 7 0.000000559 0.000001799 0.000000210 9 7 -0.000000112 0.000000033 0.000000021 10 7 -0.000001736 -0.000001507 -0.000000243 11 6 0.000001120 0.000001405 0.000000251 12 6 -0.000000048 0.000002091 0.000000199 13 6 0.000000427 0.000001944 0.000000087 14 6 0.000000442 0.000000666 0.000000073 15 6 -0.000000050 0.000000297 -0.000000035 16 6 0.000000101 -0.000000921 -0.000000043 17 6 -0.000000694 -0.000001592 -0.000000197 18 6 -0.000001442 -0.000001412 -0.000000203 19 6 -0.000001733 -0.000000519 -0.000000153 20 6 -0.000001244 0.000000339 -0.000000060 21 6 0.000000207 0.000000636 0.000000087 22 6 0.000000413 0.000000126 0.000000054 23 6 0.000001523 -0.000000648 0.000000017 24 6 0.000000465 -0.000000489 0.000000014 25 6 0.000000041 -0.000000663 -0.000000051 26 6 0.000000618 -0.000000989 -0.000000072 27 6 0.000000143 -0.000001185 -0.000000042 28 6 -0.000000881 -0.000001156 -0.000000185 29 6 -0.000001476 -0.000000776 -0.000000140 30 6 -0.000000988 -0.000000653 -0.000000120 31 6 -0.000001365 -0.000001317 -0.000000140 32 1 0.000001706 0.000001127 0.000000170 33 1 -0.000000672 0.000002552 0.000000134 34 1 0.000000884 -0.000001117 -0.000000009 35 1 -0.000001990 -0.000001995 -0.000000258 36 1 -0.000000485 0.000001140 0.000000073 37 1 0.000001986 -0.000001078 0.000000056 38 1 0.000001374 -0.000001135 0.000000032 39 1 0.000000560 -0.000001495 -0.000000048 40 1 -0.000002231 -0.000000672 -0.000000199 41 1 -0.000001397 -0.000000294 -0.000000138 42 1 -0.000000297 0.000002203 0.000000147 43 1 0.000000979 0.000002357 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002552 RMS 0.000001006 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 0.000000049 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= 1.36D-11 DEPred=-4.09D-11 R=-3.34D-01 Trust test=-3.34D-01 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-6.63660435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64993 0.35007 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 3.29274 0.00000 0.00000 0.00000 0.00000 3.29274 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 -0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 -0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 -0.00000 0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 -0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 -0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 -0.00000 0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 -0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 0.00000 -0.00000 -0.00000 -0.00000 2.79376 R24 2.77576 0.00000 -0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 -0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 -0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 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0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.151889D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707995 5.250791 7.303168 2 9 0 -1.091594 8.017381 3.885046 3 9 0 3.926286 9.708398 4.030387 4 8 0 3.114451 5.636649 4.849357 5 1 0 3.289084 5.419101 3.912030 6 7 0 5.231391 7.470082 0.931327 7 7 0 4.367695 6.040623 2.442265 8 7 0 4.965583 7.083343 3.067027 9 7 0 2.060490 7.508370 8.471419 10 7 0 -0.517276 9.401890 15.385972 11 6 0 4.551071 6.321891 1.164643 12 6 0 5.469511 7.922570 2.151319 13 6 0 4.957395 7.164399 4.517688 14 6 0 3.556721 6.923853 5.050525 15 6 0 2.444183 8.031709 4.946856 16 6 0 1.085410 7.559509 4.605673 17 6 0 0.142468 8.435544 4.209575 18 6 0 0.383021 9.854966 4.363813 19 6 0 1.671977 10.260656 4.334202 20 6 0 2.684635 9.396682 4.460432 21 6 0 3.107238 7.546358 6.302338 22 6 0 2.326206 6.878755 7.363689 23 6 0 1.051628 5.472487 8.871389 24 6 0 1.337702 6.723972 9.342312 25 6 0 0.940406 7.282709 10.649336 26 6 0 0.404705 6.470890 11.657027 27 6 0 0.025943 7.010884 12.875444 28 6 0 0.185303 8.382402 13.105157 29 6 0 0.725975 9.203129 12.109401 30 6 0 1.099139 8.652039 10.893602 31 6 0 -0.203228 8.946336 14.366589 32 1 0 4.181169 5.675167 0.382466 33 1 0 5.988386 8.832260 2.413397 34 1 0 0.853053 6.506291 4.692602 35 1 0 -0.451645 10.488707 4.658347 36 1 0 3.749254 8.320877 6.709079 37 1 0 0.490776 4.681481 9.347140 38 1 0 0.289698 5.404152 11.500295 39 1 0 -0.386588 6.375188 13.650454 40 1 0 0.850006 10.264890 12.289577 41 1 0 1.518297 9.281351 10.117804 42 1 0 5.348568 8.135756 4.806514 43 1 0 5.602515 6.381508 4.924319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212992 0.000000 3 F 5.958371 5.297148 0.000000 4 O 2.854504 4.928347 4.231895 0.000000 5 H 3.745396 5.093342 4.337984 0.977960 0.000000 6 N 7.611828 7.000295 4.039496 4.816002 4.106539 7 N 5.596983 5.982727 4.021138 2.743704 1.926110 8 N 5.649338 6.183120 2.983139 2.948952 2.508860 9 N 2.566267 5.588340 5.295668 4.211117 5.163576 10 N 9.354954 11.598189 12.197889 11.763789 12.728014 11 C 6.849221 6.489603 4.480098 4.013795 3.155277 12 C 6.915848 6.786965 3.016889 4.248665 3.757887 13 C 4.688218 6.141505 2.787935 2.416706 2.489206 14 C 3.360256 4.915382 2.988471 1.375851 1.905801 15 C 3.718560 3.691797 2.418230 2.488991 2.934355 16 C 3.604757 2.338439 3.608221 2.806026 3.149392 17 C 4.707849 1.342792 3.996191 4.132290 4.369056 18 C 5.620836 2.404251 3.561935 5.048828 5.322237 19 C 5.823642 3.587666 2.340769 4.871094 5.121905 20 C 5.120878 4.061212 1.350482 3.804452 4.060449 21 C 2.868653 4.867787 3.241453 2.399624 3.204974 22 C 1.742446 5.007872 4.655968 2.913078 3.869325 23 C 1.714434 5.994456 7.045701 4.523154 5.440984 24 C 2.542733 6.111967 6.619979 4.952348 5.915957 25 C 3.989326 7.101013 7.655712 6.409035 7.374321 26 C 4.705666 8.064381 9.002702 7.374486 8.331320 27 C 6.080911 9.115326 10.036149 8.708930 9.670814 28 C 6.766732 9.315265 9.904781 9.180267 10.145354 29 C 6.299621 8.505855 8.704468 8.434029 9.385377 30 C 4.983012 7.370343 7.497492 7.048897 7.999381 31 C 8.197667 10.560061 11.156644 10.608427 11.573048 32 H 7.361576 6.749523 5.444194 4.592656 3.649549 33 H 7.420144 7.277080 2.763066 4.940176 4.602367 34 H 3.020309 2.591754 4.487403 2.427915 2.779483 35 H 6.252591 2.667392 4.491046 6.024616 6.344364 36 H 3.734315 5.612582 3.021912 3.326653 4.056543 37 H 2.446131 6.592920 8.083347 5.293965 6.157519 38 H 4.432941 8.168779 9.356861 7.229679 8.159554 39 H 6.777875 9.927589 11.056983 9.500633 10.452826 40 H 7.123315 8.913880 8.831048 9.050150 9.980685 41 H 4.919713 6.874331 6.560292 6.602128 7.520924 42 H 5.273527 6.506828 2.257978 3.352410 3.524456 43 H 4.701567 6.969022 3.831066 2.598249 2.702391 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179796 6.620286 6.150420 0.000000 10 N 15.675325 14.237296 13.681878 7.618486 0.000000 11 C 1.354849 1.321005 2.090621 7.810231 15.408463 12 C 1.322811 2.200085 1.340435 7.192820 14.600891 13 C 3.609779 2.432694 1.452947 4.913488 12.373277 14 C 4.480031 2.870679 2.438154 3.779270 11.382424 15 C 4.920206 3.733269 3.284907 3.583804 10.937220 16 C 5.540576 4.214350 4.201180 3.987153 11.053407 17 C 6.129940 5.168324 5.137733 4.764638 11.237478 18 C 6.401275 5.841163 5.510302 5.019247 11.068143 19 C 5.660061 5.353036 4.748567 4.984234 11.299200 20 C 4.759447 4.262490 3.534945 4.476974 11.385064 21 C 5.776296 4.330837 3.759663 2.408743 9.954522 22 C 7.082728 5.393566 5.046728 1.301571 8.877422 23 C 9.192681 7.256219 7.183628 2.307075 7.767976 24 C 9.298503 7.566933 7.257401 1.377009 6.865712 25 C 10.624846 8.980262 8.586804 2.459437 5.389943 26 C 11.804064 10.040033 9.744989 3.737122 4.831753 27 C 13.037234 11.342109 10.982273 4.876710 3.509238 28 C 13.209749 11.690749 11.193868 5.074622 2.595205 29 C 12.175860 10.803569 10.209422 4.229427 3.510142 30 C 10.849860 9.430167 8.869356 2.845900 4.832852 31 C 14.567796 13.096794 12.564531 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560904 16.157631 33 H 2.150605 3.228113 2.128866 7.340347 14.523629 34 H 5.852002 4.199235 4.459640 4.091641 11.162905 35 H 7.436375 6.922609 6.593570 5.452775 10.782736 36 H 6.025197 4.877267 4.034289 2.572535 9.729354 37 H 10.053638 8.034617 8.076674 3.349953 7.730842 38 H 11.848691 9.954048 9.787931 4.091152 5.633081 39 H 13.947640 12.179436 11.880915 5.839066 3.491422 40 H 12.490690 11.277772 10.588468 4.862305 3.493120 41 H 10.072692 8.805412 8.150366 2.479520 5.649042 42 H 3.933691 3.307774 2.068832 4.963528 12.162901 43 H 4.155323 2.793131 2.085135 5.137868 12.490826 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056004 3.614083 1.517783 0.000000 15 C 4.654846 4.120625 2.693073 1.573478 0.000000 16 C 5.038174 5.037461 3.893086 2.590238 1.478392 17 C 5.759767 5.733842 4.989415 3.827470 2.450419 18 C 6.331662 5.873812 5.309211 4.374399 2.812933 19 C 5.818003 4.965167 4.518235 3.898671 2.437181 20 C 4.878539 3.906474 3.186189 2.687681 1.468869 21 C 5.475389 4.790910 2.598836 1.468531 1.585099 22 C 6.609712 6.175655 3.886446 2.620482 2.680355 23 C 8.506557 8.407136 6.088702 4.793845 4.887820 24 C 8.795549 8.379669 6.047574 4.835642 4.717469 25 C 10.194090 9.650829 7.331255 6.190360 5.944798 26 C 11.282937 10.868216 8.495769 7.333911 7.184847 27 C 12.573557 12.061113 9.705404 8.585063 8.351795 28 C 12.879500 12.170492 9.899546 8.852735 8.472509 29 C 11.946574 11.104249 8.927230 7.939518 7.458319 30 C 10.582914 9.801009 7.599440 6.570227 6.128437 31 C 14.275239 13.507068 11.260914 10.247765 9.827345 32 H 1.080222 3.136796 4.463228 4.872364 5.422551 33 H 3.150749 1.079561 2.876238 4.063183 4.429523 34 H 5.114278 5.456707 4.160448 2.759038 2.218837 35 H 7.388877 6.923174 6.350474 5.378568 3.808661 36 H 5.948078 4.887853 2.756672 2.177050 2.211845 37 H 9.280635 9.331254 7.031299 5.734906 5.865350 38 H 11.217275 10.980722 8.581531 7.387995 7.381967 39 H 13.426794 12.996861 10.610769 9.476787 9.301072 40 H 12.369692 11.384664 9.321263 8.419781 7.838626 41 H 9.905312 8.995735 6.904359 5.948973 5.399776 42 H 4.146002 2.666483 1.086265 2.176917 2.909635 43 H 3.904389 3.175231 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384525 1.351617 0.000000 20 C 2.440045 2.729346 2.348784 1.337110 0.000000 21 C 2.639438 3.736330 4.063115 3.647046 2.644789 22 C 3.099943 4.140137 4.651134 4.587271 3.859705 23 C 4.749014 5.598105 6.322293 6.625516 6.125566 24 C 4.816380 5.541033 5.958186 6.140117 5.726286 25 C 6.051735 6.590618 6.814321 7.020276 6.768585 26 C 7.167289 7.706696 8.040112 8.342186 8.096253 27 C 8.355391 8.782967 8.981323 9.285648 9.141832 28 C 8.586534 8.895844 8.866715 9.092178 9.055755 29 C 7.690033 7.958449 7.780529 7.903607 7.898135 30 C 6.382151 6.755612 6.678173 6.778018 6.667381 31 C 9.942804 10.175723 10.061054 10.290414 10.328335 32 H 5.565065 6.211083 6.909976 6.552783 5.720061 33 H 5.519524 6.128491 6.022472 4.935706 3.927301 34 H 1.082042 2.111933 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478514 4.389712 4.380094 3.703763 2.710569 37 H 5.578364 6.372510 7.184017 7.592890 7.136249 38 H 7.267361 7.897190 8.411173 8.766369 8.440124 39 H 9.239992 9.677559 9.947002 10.301801 10.149795 40 H 8.149656 8.314659 7.950085 7.997728 8.087964 41 H 5.791003 6.124986 5.892902 5.867939 5.777500 42 H 4.306614 5.248780 5.273360 4.272658 2.967532 43 H 4.679045 5.877247 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093686 4.721364 3.029042 2.508474 1.400524 27 C 7.279206 5.973953 4.410346 3.779689 2.421919 28 C 7.450841 6.309428 5.209887 4.270529 2.794739 29 C 6.491324 5.521344 4.950602 3.765264 2.421939 30 C 5.131735 4.136486 3.768442 2.486132 1.399974 31 C 8.829002 7.727454 6.621142 5.705850 4.230074 32 H 6.300759 7.323045 9.049692 9.458549 10.885557 33 H 5.007836 6.460119 8.795756 8.607183 9.783348 34 H 2.958773 3.073046 4.309344 4.679965 6.007756 35 H 4.901609 5.297838 6.721013 6.270129 6.936006 36 H 1.085128 2.129153 4.479519 3.911471 4.949044 37 H 4.931959 3.482944 1.080086 2.211126 2.943513 38 H 6.288588 4.840799 2.737947 2.738089 2.162529 39 H 8.220297 6.865585 5.071765 4.653484 3.404588 40 H 6.952162 6.157066 5.889974 4.632744 3.404698 41 H 4.482490 3.743038 4.034697 2.678468 2.147337 42 H 2.758340 4.153778 6.486903 6.217206 7.368728 43 H 3.079322 4.114849 6.092311 6.150169 7.437959 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916819 13.233463 13.607459 12.724225 11.350976 33 H 11.054332 12.178775 12.173409 11.038252 9.790357 34 H 6.978931 8.240001 8.645043 7.892908 6.566368 35 H 8.115276 8.935548 8.728735 7.652300 6.682566 36 H 6.252252 7.321419 7.322250 6.251565 4.964173 37 H 2.923178 4.253365 5.283259 5.303839 4.304298 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610639 9.731563 9.776893 8.708606 7.441562 43 H 8.506149 9.732145 10.013784 9.130586 7.814605 31 32 33 34 35 31 C 0.000000 32 H 15.015964 0.000000 33 H 13.462091 4.166288 0.000000 34 H 10.032725 5.508575 6.080835 0.000000 35 H 9.833137 7.931979 7.018377 4.190829 0.000000 36 H 8.640068 6.871125 4.871151 3.968234 5.152916 37 H 6.623104 9.745347 9.773918 5.012574 7.523086 38 H 4.583196 11.782323 11.260493 6.919304 8.556550 39 H 2.675308 14.049696 13.151006 9.044170 9.888542 40 H 2.676166 13.188689 11.224719 8.475914 7.744680 41 H 4.596527 10.717848 8.918591 6.129953 5.928242 42 H 11.084878 5.195144 2.573226 4.783074 6.261055 43 H 11.377234 4.811193 3.529846 4.756749 7.320703 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590263 2.280080 0.000000 39 H 8.311052 4.707114 2.454273 0.000000 40 H 6.582309 6.321507 4.956177 4.302434 0.000000 41 H 4.185581 4.775828 4.295744 4.955198 2.475997 42 H 2.492355 7.493160 8.823862 10.686763 8.987019 43 H 3.221971 6.970030 8.510271 10.583706 9.587181 41 42 43 41 H 0.000000 42 H 6.647794 0.000000 43 H 7.215415 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252918 0.0642910 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3131715192 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2790405792 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2318 1648. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3249 241. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001598 -0.000000363 0.000000113 2 9 0.000000024 -0.000002450 -0.000000147 3 9 -0.000001455 0.000001081 -0.000000009 4 8 0.000001515 0.000000607 0.000000108 5 1 0.000001722 0.000000660 0.000000201 6 7 0.000000459 0.000001926 0.000000049 7 7 0.000001377 0.000001499 0.000000204 8 7 0.000000489 0.000001776 0.000000133 9 7 -0.000000039 0.000000036 0.000000103 10 7 -0.000001708 -0.000001522 -0.000000233 11 6 0.000001147 0.000001343 0.000000275 12 6 -0.000000010 0.000002104 0.000000290 13 6 0.000000447 0.000001937 0.000000066 14 6 0.000000503 0.000000707 0.000000045 15 6 -0.000000002 0.000000272 0.000000072 16 6 0.000000055 -0.000000913 -0.000000070 17 6 -0.000000797 -0.000001650 -0.000000250 18 6 -0.000001382 -0.000001287 -0.000000207 19 6 -0.000001731 -0.000000749 -0.000000115 20 6 -0.000001219 0.000000522 -0.000000182 21 6 0.000000149 0.000000693 0.000000083 22 6 0.000000440 0.000000105 0.000000013 23 6 0.000001469 -0.000000618 0.000000034 24 6 0.000000451 -0.000000556 0.000000016 25 6 0.000000043 -0.000000675 -0.000000072 26 6 0.000000554 -0.000000984 -0.000000094 27 6 0.000000086 -0.000001260 -0.000000079 28 6 -0.000000863 -0.000001157 -0.000000182 29 6 -0.000001373 -0.000000750 -0.000000164 30 6 -0.000000945 -0.000000651 -0.000000109 31 6 -0.000001389 -0.000001284 -0.000000104 32 1 0.000001706 0.000001122 0.000000168 33 1 -0.000000653 0.000002553 0.000000127 34 1 0.000000884 -0.000001159 -0.000000016 35 1 -0.000002003 -0.000001992 -0.000000239 36 1 -0.000000493 0.000001146 0.000000071 37 1 0.000001983 -0.000001062 0.000000042 38 1 0.000001312 -0.000001116 0.000000014 39 1 0.000000513 -0.000001488 -0.000000067 40 1 -0.000002174 -0.000000674 -0.000000176 41 1 -0.000001363 -0.000000300 -0.000000106 42 1 -0.000000296 0.000002193 0.000000142 43 1 0.000000962 0.000002379 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002553 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000052 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= -2.50D-11 DEPred=-7.15D-12 R= 3.50D+00 Trust test= 3.50D+00 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.81025532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55982 0.44018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 -0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 -0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 -0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 0.00000 2.74567 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-0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 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 0.000006 0.000004 NO Predicted change in Energy=-2.769602D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707996 5.250791 7.303167 2 9 0 -1.091600 8.017384 3.885061 3 9 0 3.926279 9.708397 4.030368 4 8 0 3.114451 5.636649 4.849356 5 1 0 3.289084 5.419102 3.912028 6 7 0 5.231402 7.470076 0.931326 7 7 0 4.367695 6.040624 2.442264 8 7 0 4.965585 7.083342 3.067026 9 7 0 2.060489 7.508371 8.471417 10 7 0 -0.517277 9.401890 15.385970 11 6 0 4.551076 6.321888 1.164642 12 6 0 5.469520 7.922566 2.151319 13 6 0 4.957394 7.164401 4.517687 14 6 0 3.556720 6.923854 5.050523 15 6 0 2.444182 8.031708 4.946854 16 6 0 1.085407 7.559509 4.605675 17 6 0 0.142463 8.435546 4.209586 18 6 0 0.383017 9.854967 4.363829 19 6 0 1.671973 10.260655 4.334208 20 6 0 2.684633 9.396682 4.460428 21 6 0 3.107237 7.546359 6.302336 22 6 0 2.326205 6.878757 7.363687 23 6 0 1.051628 5.472488 8.871387 24 6 0 1.337701 6.723973 9.342310 25 6 0 0.940406 7.282710 10.649334 26 6 0 0.404704 6.470890 11.657025 27 6 0 0.025942 7.010884 12.875442 28 6 0 0.185302 8.382402 13.105155 29 6 0 0.725973 9.203130 12.109399 30 6 0 1.099137 8.652039 10.893600 31 6 0 -0.203228 8.946336 14.366587 32 1 0 4.181174 5.675164 0.382465 33 1 0 5.988398 8.832254 2.413396 34 1 0 0.853051 6.506291 4.692600 35 1 0 -0.451646 10.488708 4.658373 36 1 0 3.749254 8.320878 6.709077 37 1 0 0.490777 4.681481 9.347138 38 1 0 0.289698 5.404152 11.500294 39 1 0 -0.386588 6.375188 13.650452 40 1 0 0.850004 10.264891 12.289576 41 1 0 1.518296 9.281352 10.117802 42 1 0 5.348566 8.135759 4.806511 43 1 0 5.602515 6.381511 4.924320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212987 0.000000 3 F 5.958375 5.297145 0.000000 4 O 2.854503 4.928350 4.231895 0.000000 5 H 3.745396 5.093348 4.337980 0.977960 0.000000 6 N 7.611831 7.000318 4.039491 4.816004 4.106541 7 N 5.596983 5.982738 4.021129 2.743704 1.926110 8 N 5.649338 6.183131 2.983135 2.948952 2.508861 9 N 2.566267 5.588330 5.295678 4.211117 5.163576 10 N 9.354954 11.598173 12.197902 11.763789 12.728013 11 C 6.849222 6.489622 4.480089 4.013796 3.155278 12 C 6.915850 6.786984 3.016888 4.248667 3.757889 13 C 4.688218 6.141509 2.787937 2.416706 2.489207 14 C 3.360256 4.915384 2.988472 1.375851 1.905801 15 C 3.718559 3.691798 2.418230 2.488991 2.934354 16 C 3.604755 2.338439 3.608219 2.806028 3.149393 17 C 4.707844 1.342791 3.996189 4.132292 4.369061 18 C 5.620829 2.404252 3.561935 5.048829 5.322241 19 C 5.823637 3.587664 2.340769 4.871093 5.121906 20 C 5.120878 4.061213 1.350482 3.804452 4.060449 21 C 2.868654 4.867784 3.241461 2.399624 3.204975 22 C 1.742446 5.007865 4.655976 2.913078 3.869325 23 C 1.714434 5.994446 7.045708 4.523154 5.440984 24 C 2.542733 6.111955 6.619988 4.952348 5.915957 25 C 3.989326 7.100999 7.655723 6.409035 7.374321 26 C 4.705666 8.064366 9.002712 7.374486 8.331319 27 C 6.080911 9.115311 10.036161 8.708930 9.670814 28 C 6.766732 9.315249 9.904793 9.180267 10.145354 29 C 6.299621 8.505840 8.704481 8.434029 9.385377 30 C 4.983012 7.370329 7.497504 7.048898 7.999381 31 C 8.197667 10.560045 11.156657 10.608427 11.573048 32 H 7.361577 6.749543 5.444184 4.592657 3.649549 33 H 7.420147 7.277100 2.763071 4.940178 4.602369 34 H 3.020310 2.591755 4.487400 2.427916 2.779483 35 H 6.252580 2.667395 4.491046 6.024616 6.344367 36 H 3.734315 5.612579 3.021924 3.326653 4.056543 37 H 2.446131 6.592910 8.083353 5.293965 6.157518 38 H 4.432941 8.168766 9.356870 7.229679 8.159553 39 H 6.777875 9.927574 11.056994 9.500632 10.452826 40 H 7.123315 8.913865 8.831062 9.050150 9.980685 41 H 4.919713 6.874317 6.560305 6.602129 7.520924 42 H 5.273526 6.506829 2.257983 3.352411 3.524457 43 H 4.701566 6.969026 3.831068 2.598250 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179800 6.620285 6.150421 0.000000 10 N 15.675329 14.237296 13.681879 7.618486 0.000000 11 C 1.354849 1.321005 2.090621 7.810233 15.408465 12 C 1.322811 2.200085 1.340435 7.192823 14.600895 13 C 3.609778 2.432694 1.452947 4.913488 12.373276 14 C 4.480033 2.870678 2.438154 3.779271 11.382424 15 C 4.920212 3.733268 3.284908 3.583804 10.937221 16 C 5.540587 4.214353 4.201185 3.987150 11.053404 17 C 6.129960 5.168332 5.137743 4.764628 11.237466 18 C 6.401298 5.841171 5.510311 5.019234 11.068126 19 C 5.660077 5.353039 4.748573 4.984226 11.299192 20 C 4.759454 4.262489 3.534947 4.476975 11.385066 21 C 5.776300 4.330837 3.759663 2.408743 9.954522 22 C 7.082732 5.393566 5.046729 1.301571 8.877422 23 C 9.192684 7.256219 7.183629 2.307075 7.767976 24 C 9.298507 7.566933 7.257402 1.377009 6.865712 25 C 10.624849 8.980261 8.586804 2.459437 5.389943 26 C 11.804067 10.040032 9.744989 3.737122 4.831753 27 C 13.037238 11.342109 10.982274 4.876710 3.509238 28 C 13.209753 11.690748 11.193869 5.074622 2.595205 29 C 12.175865 10.803568 10.209423 4.229427 3.510142 30 C 10.849864 9.430167 8.869357 2.845899 4.832852 31 C 14.567800 13.096794 12.564532 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560906 16.157633 33 H 2.150605 3.228113 2.128866 7.340352 14.523635 34 H 5.852009 4.199235 4.459642 4.091642 11.162906 35 H 7.436400 6.922618 6.593579 5.452755 10.782709 36 H 6.025200 4.877266 4.034289 2.572535 9.729355 37 H 10.053640 8.034616 8.076674 3.349953 7.730842 38 H 11.848694 9.954048 9.787931 4.091152 5.633080 39 H 13.947644 12.179435 11.880916 5.839066 3.491422 40 H 12.490695 11.277772 10.588469 4.862305 3.493120 41 H 10.072697 8.805412 8.150368 2.479520 5.649042 42 H 3.933690 3.307774 2.068831 4.963528 12.162901 43 H 4.155322 2.793133 2.085135 5.137866 12.490823 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056005 3.614086 1.517783 0.000000 15 C 4.654848 4.120631 2.693072 1.573477 0.000000 16 C 5.038182 5.037472 3.893088 2.590239 1.478393 17 C 5.759783 5.733860 4.989418 3.827471 2.450420 18 C 6.331679 5.873831 5.309213 4.374399 2.812933 19 C 5.818013 4.965182 4.518235 3.898669 2.437180 20 C 4.878542 3.906482 3.186189 2.687680 1.468870 21 C 5.475390 4.790914 2.598835 1.468531 1.585098 22 C 6.609713 6.175658 3.886446 2.620482 2.680354 23 C 8.506559 8.407138 6.088701 4.793845 4.887820 24 C 8.795551 8.379673 6.047573 4.835642 4.717469 25 C 10.194091 9.650832 7.331254 6.190360 5.944798 26 C 11.282939 10.868219 8.495769 7.333911 7.184847 27 C 12.573559 12.061116 9.705403 8.585064 8.351795 28 C 12.879502 12.170495 9.899546 8.852736 8.472509 29 C 11.946576 11.104254 8.927230 7.939519 7.458320 30 C 10.582916 9.801014 7.599440 6.570228 6.128438 31 C 14.275241 13.507071 11.260913 10.247766 9.827345 32 H 1.080222 3.136797 4.463228 4.872364 5.422553 33 H 3.150749 1.079561 2.876238 4.063187 4.429531 34 H 5.114282 5.456714 4.160449 2.759038 2.218838 35 H 7.388895 6.923194 6.350474 5.378565 3.808660 36 H 5.948079 4.887856 2.756671 2.177050 2.211846 37 H 9.280637 9.331256 7.031299 5.734906 5.865349 38 H 11.217276 10.980724 8.581530 7.387995 7.381967 39 H 13.426795 12.996864 10.610769 9.476787 9.301073 40 H 12.369695 11.384668 9.321263 8.419782 7.838627 41 H 9.905315 8.995740 6.904359 5.948974 5.399776 42 H 4.146002 2.666482 1.086265 2.176917 2.909633 43 H 3.904390 3.175228 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777398 2.384524 1.351616 0.000000 20 C 2.440045 2.729346 2.348785 1.337109 0.000000 21 C 2.639437 3.736327 4.063109 3.647041 2.644789 22 C 3.099941 4.140130 4.651125 4.587264 3.859706 23 C 4.749011 5.598097 6.322282 6.625509 6.125566 24 C 4.816377 5.541023 5.958173 6.140109 5.726287 25 C 6.051732 6.590607 6.814306 7.020268 6.768586 26 C 7.167286 7.706685 8.040097 8.342178 8.096254 27 C 8.355388 8.782955 8.981307 9.285639 9.141834 28 C 8.586531 8.895832 8.866698 9.092169 9.055757 29 C 7.690030 7.958437 7.780513 7.903598 7.898137 30 C 6.382149 6.755601 6.678157 6.778009 6.667383 31 C 9.942801 10.175711 10.061038 10.290405 10.328337 32 H 5.565072 6.211099 6.909993 6.552793 5.720062 33 H 5.519536 6.128509 6.022493 4.935724 3.927312 34 H 1.082042 2.111933 3.397449 3.859317 3.429716 35 H 3.308401 2.183999 1.088598 2.160289 3.326852 36 H 3.478514 4.389709 4.380088 3.703759 2.710571 37 H 5.578361 6.372501 7.184007 7.592883 7.136250 38 H 7.267358 7.897179 8.411159 8.766361 8.440125 39 H 9.239989 9.677548 9.946986 10.301792 10.149796 40 H 8.149653 8.314647 7.950068 7.997719 8.087966 41 H 5.791001 6.124976 5.892886 5.867930 5.777502 42 H 4.306614 5.248780 5.273359 4.272655 2.967531 43 H 4.679047 5.877250 6.294617 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217217 1.367415 0.000000 25 C 4.864264 3.588746 2.539757 1.475920 0.000000 26 C 6.093687 4.721364 3.029042 2.508473 1.400524 27 C 7.279206 5.973953 4.410345 3.779689 2.421919 28 C 7.450841 6.309428 5.209886 4.270529 2.794739 29 C 6.491324 5.521344 4.950602 3.765264 2.421939 30 C 5.131735 4.136486 3.768442 2.486132 1.399974 31 C 8.829002 7.727454 6.621141 5.705850 4.230074 32 H 6.300760 7.323046 9.049693 9.458550 10.885558 33 H 5.007840 6.460123 8.795759 8.607188 9.783352 34 H 2.958775 3.073047 4.309344 4.679966 6.007757 35 H 4.901599 5.297823 6.720996 6.270108 6.935981 36 H 1.085128 2.129153 4.479520 3.911471 4.949045 37 H 4.931959 3.482944 1.080086 2.211126 2.943513 38 H 6.288589 4.840799 2.737947 2.738089 2.162529 39 H 8.220297 6.865585 5.071765 4.653484 3.404588 40 H 6.952162 6.157066 5.889974 4.632744 3.404698 41 H 4.482490 3.743038 4.034697 2.678468 2.147337 42 H 2.758340 4.153777 6.486903 6.217206 7.368728 43 H 3.079320 4.114847 6.092310 6.150167 7.437957 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916821 13.233464 13.607461 12.724227 11.350978 33 H 11.054336 12.178779 12.173414 11.038258 9.790363 34 H 6.978932 8.240002 8.645044 7.892909 6.566369 35 H 8.115252 8.935523 8.728708 7.652273 6.682539 36 H 6.252252 7.321420 7.322251 6.251565 4.964173 37 H 2.923178 4.253365 5.283259 5.303839 4.304298 38 H 1.084307 2.131240 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610639 9.731563 9.776892 8.708606 7.441562 43 H 8.506147 9.732143 10.013782 9.130583 7.814602 31 32 33 34 35 31 C 0.000000 32 H 15.015966 0.000000 33 H 13.462096 4.166288 0.000000 34 H 10.032726 5.508578 6.080844 0.000000 35 H 9.833109 7.932000 7.018399 4.190830 0.000000 36 H 8.640068 6.871126 4.871155 3.968236 5.152905 37 H 6.623104 9.745348 9.773921 5.012575 7.523069 38 H 4.583196 11.782324 11.260496 6.919304 8.556528 39 H 2.675308 14.049697 13.151010 9.044171 9.888517 40 H 2.676166 13.188691 11.224725 8.475915 7.744652 41 H 4.596527 10.717850 8.918597 6.129954 5.928216 42 H 11.084878 5.195144 2.573226 4.783074 6.261052 43 H 11.377231 4.811194 3.529842 4.756750 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590263 2.280080 0.000000 39 H 8.311052 4.707114 2.454273 0.000000 40 H 6.582309 6.321507 4.956177 4.302434 0.000000 41 H 4.185581 4.775828 4.295744 4.955198 2.475997 42 H 2.492354 7.493160 8.823862 10.686763 8.987019 43 H 3.221968 6.970028 8.510269 10.583704 9.587178 41 42 43 41 H 0.000000 42 H 6.647794 0.000000 43 H 7.215413 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252919 0.0642910 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3131305521 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2789996132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1223 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3042. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1952 1829. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001651 -0.000000304 0.000000069 2 9 -0.000000203 -0.000002519 -0.000000200 3 9 -0.000001291 0.000001160 0.000000018 4 8 0.000001535 0.000000683 0.000000150 5 1 0.000001733 0.000000621 0.000000128 6 7 0.000000367 0.000001917 0.000000182 7 7 0.000001398 0.000001275 0.000000183 8 7 0.000000656 0.000001835 0.000000213 9 7 -0.000000036 -0.000000016 -0.000000097 10 7 -0.000001750 -0.000001480 -0.000000198 11 6 0.000001159 0.000001487 0.000000176 12 6 -0.000000078 0.000002153 0.000000087 13 6 0.000000374 0.000001912 0.000000174 14 6 0.000000486 0.000000790 0.000000157 15 6 -0.000000283 0.000000220 -0.000000109 16 6 0.000000178 -0.000000913 0.000000026 17 6 -0.000000360 -0.000001498 -0.000000109 18 6 -0.000001505 -0.000001568 -0.000000234 19 6 -0.000001842 -0.000000288 -0.000000196 20 6 -0.000001271 0.000000049 0.000000018 21 6 0.000000116 0.000000597 0.000000065 22 6 0.000000507 0.000000151 0.000000103 23 6 0.000001492 -0.000000734 0.000000023 24 6 0.000000497 -0.000000412 -0.000000002 25 6 0.000000030 -0.000000666 -0.000000035 26 6 0.000000587 -0.000001023 -0.000000015 27 6 0.000000140 -0.000001088 -0.000000037 28 6 -0.000000902 -0.000001090 -0.000000086 29 6 -0.000001499 -0.000000846 -0.000000039 30 6 -0.000000982 -0.000000583 -0.000000110 31 6 -0.000001297 -0.000001423 -0.000000356 32 1 0.000001708 0.000001133 0.000000195 33 1 -0.000000694 0.000002535 0.000000130 34 1 0.000000893 -0.000000999 0.000000001 35 1 -0.000001960 -0.000001986 -0.000000333 36 1 -0.000000527 0.000001120 0.000000040 37 1 0.000001955 -0.000001108 0.000000074 38 1 0.000001352 -0.000001144 0.000000009 39 1 0.000000544 -0.000001498 -0.000000076 40 1 -0.000002206 -0.000000693 -0.000000213 41 1 -0.000001374 -0.000000300 -0.000000145 42 1 -0.000000300 0.000002202 0.000000135 43 1 0.000001002 0.000002338 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002535 RMS 0.000001005 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 0.000000048 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= 2.32D-11 DEPred=-2.77D-12 R=-8.37D+00 Trust test=-8.37D+00 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.87710819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685486D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29274 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 -0.00000 0.00000 0.00001 0.00001 2.97345 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79375 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55418 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78909 0.00000 0.00000 0.00000 0.00000 2.78909 R37 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27741 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11505 A25 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 -0.00001 -0.00001 2.02658 A27 2.16561 -0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 A30 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A31 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 -0.00000 0.00000 -0.00000 -0.00000 2.07570 A36 2.08296 0.00000 0.00000 0.00000 0.00000 2.08297 A37 2.03795 0.00000 0.00000 0.00001 0.00001 2.03796 A38 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 -0.00000 0.00000 -0.00000 -0.00000 2.16805 A40 2.12496 -0.00000 0.00000 -0.00001 -0.00001 2.12495 A41 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 -0.00000 0.00000 -0.00000 -0.00000 2.11426 A43 2.10334 0.00000 0.00000 0.00001 0.00001 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 -0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 -0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.12272 D5 -0.84999 0.00000 0.00000 0.00002 0.00002 -0.84997 D6 1.68291 -0.00000 0.00000 0.00001 0.00001 1.68292 D7 2.90549 0.00000 0.00000 0.00001 0.00001 2.90550 D8 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D9 3.13431 0.00000 0.00000 -0.00000 -0.00000 3.13431 D10 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00711 D11 -3.13171 0.00000 0.00000 0.00000 0.00000 -3.13171 D12 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D13 3.11875 -0.00000 0.00000 -0.00001 -0.00001 3.11875 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13679 0.00000 0.00000 -0.00000 -0.00000 -3.13679 D16 -0.00427 0.00000 0.00000 -0.00000 -0.00000 -0.00428 D17 3.13467 -0.00000 0.00000 -0.00000 -0.00000 3.13467 D18 -3.12069 0.00000 0.00000 0.00001 0.00001 -3.12068 D19 0.01825 0.00000 0.00000 0.00001 0.00001 0.01826 D20 -0.84110 -0.00000 0.00000 -0.00002 -0.00002 -0.84112 D21 -2.99360 0.00000 0.00000 -0.00002 -0.00002 -2.99362 D22 1.21646 -0.00000 0.00000 -0.00002 -0.00002 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-0.00001 -0.00001 -0.22921 D60 -2.56899 0.00000 0.00000 -0.00001 -0.00001 -2.56899 D61 2.28200 0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05779 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 -0.00001 -0.00001 -0.20537 D65 -0.02779 0.00000 0.00000 -0.00000 -0.00000 -0.02779 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 -0.00001 -0.00001 -2.84252 D68 0.47431 -0.00000 0.00000 -0.00001 -0.00001 0.47430 D69 0.48988 -0.00000 0.00000 -0.00001 -0.00001 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00001 -0.00001 -2.47650 D71 -0.25570 0.00000 0.00000 0.00001 0.00001 -0.25569 D72 2.69896 0.00000 0.00000 0.00001 0.00001 2.69897 D73 2.78065 0.00000 0.00000 0.00002 0.00002 2.78067 D74 -0.25188 0.00000 0.00000 0.00001 0.00001 -0.25187 D75 -0.06331 0.00000 0.00000 0.00002 0.00002 -0.06329 D76 3.06189 0.00000 0.00000 0.00002 0.00002 3.06191 D77 1.27089 0.00000 0.00000 0.00003 0.00003 1.27092 D78 -1.88710 0.00000 0.00000 0.00003 0.00003 -1.88707 D79 -2.67959 0.00000 0.00000 0.00002 0.00002 -2.67957 D80 0.44560 0.00000 0.00000 0.00002 0.00002 0.44562 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12180 0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95352 0.00000 0.00000 0.00002 0.00002 -2.95350 D86 0.18847 0.00000 0.00000 0.00002 0.00002 0.18849 D87 0.19840 0.00000 0.00000 0.00002 0.00002 0.19842 D88 -2.94279 0.00000 0.00000 0.00002 0.00002 -2.94277 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02158 0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00882 0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12042 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13582 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 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=-2.400117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708024 5.250775 7.303181 2 9 0 -1.091576 8.017407 3.885054 3 9 0 3.926319 9.708399 4.030432 4 8 0 3.114445 5.636646 4.849352 5 1 0 3.289079 5.419099 3.912024 6 7 0 5.231340 7.470095 0.931316 7 7 0 4.367685 6.040614 2.442256 8 7 0 4.965572 7.083335 3.067018 9 7 0 2.060500 7.508362 8.471422 10 7 0 -0.517320 9.401902 15.385950 11 6 0 4.551036 6.321894 1.164634 12 6 0 5.469474 7.922577 2.151308 13 6 0 4.957399 7.164381 4.517679 14 6 0 3.556728 6.923843 5.050527 15 6 0 2.444197 8.031713 4.946873 16 6 0 1.085421 7.559523 4.605693 17 6 0 0.142488 8.435563 4.209585 18 6 0 0.383050 9.854983 4.363815 19 6 0 1.672009 10.260669 4.334213 20 6 0 2.684659 9.396686 4.460455 21 6 0 3.107258 7.546345 6.302345 22 6 0 2.326225 6.878744 7.363696 23 6 0 1.051651 5.472474 8.871399 24 6 0 1.337714 6.723964 9.342316 25 6 0 0.940408 7.282705 10.649335 26 6 0 0.404731 6.470883 11.657037 27 6 0 0.025957 7.010881 12.875448 28 6 0 0.185281 8.382406 13.105145 29 6 0 0.725929 9.203137 12.109379 30 6 0 1.099105 8.652042 10.893585 31 6 0 -0.203262 8.946345 14.366571 32 1 0 4.181129 5.675173 0.382457 33 1 0 5.988341 8.832271 2.413385 34 1 0 0.853055 6.506308 4.692628 35 1 0 -0.451615 10.488732 4.658334 36 1 0 3.749284 8.320855 6.709087 37 1 0 0.490802 4.681467 9.347152 38 1 0 0.289754 5.404140 11.500318 39 1 0 -0.386554 6.375183 13.650467 40 1 0 0.849932 10.264903 12.289542 41 1 0 1.518245 9.281356 10.117779 42 1 0 5.348584 8.135733 4.806508 43 1 0 5.602516 6.381481 4.924298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213022 0.000000 3 F 5.958366 5.297156 0.000000 4 O 2.854503 4.928337 4.231896 0.000000 5 H 3.745398 5.093336 4.337994 0.977961 0.000000 6 N 7.611819 7.000242 4.039505 4.815992 4.106529 7 N 5.596984 5.982718 4.021163 2.743704 1.926108 8 N 5.649334 6.183099 2.983148 2.948949 2.508854 9 N 2.566267 5.588334 5.295643 4.211118 5.163578 10 N 9.354954 11.598154 12.197854 11.763790 12.728014 11 C 6.849217 6.489570 4.480121 4.013790 3.155270 12 C 6.915838 6.786917 3.016885 4.248657 3.757878 13 C 4.688213 6.141496 2.787931 2.416705 2.489201 14 C 3.360254 4.915378 2.988468 1.375850 1.905802 15 C 3.718569 3.691796 2.418228 2.488994 2.934363 16 C 3.604774 2.338439 3.608226 2.806023 3.149396 17 C 4.707878 1.342792 3.996196 4.132283 4.369054 18 C 5.620868 2.404250 3.561935 5.048825 5.322235 19 C 5.823668 3.587669 2.340769 4.871096 5.121909 20 C 5.120887 4.061213 1.350483 3.804452 4.060455 21 C 2.868653 4.867793 3.241439 2.399623 3.204976 22 C 1.742446 5.007880 4.655953 2.913078 3.869327 23 C 1.714434 5.994476 7.045689 4.523155 5.440986 24 C 2.542733 6.111968 6.619958 4.952349 5.915959 25 C 3.989326 7.101002 7.655686 6.409036 7.374323 26 C 4.705667 8.064390 9.002677 7.374488 8.331322 27 C 6.080912 9.115325 10.036121 8.708932 9.670817 28 C 6.766732 9.315238 9.904749 9.180268 10.145355 29 C 6.299620 8.505809 8.704434 8.434029 9.385377 30 C 4.983011 7.370301 7.497460 7.048898 7.999381 31 C 8.197667 10.560030 11.156610 10.608428 11.573049 32 H 7.361574 6.749494 5.444223 4.592652 3.649544 33 H 7.420131 7.277022 2.763038 4.940166 4.602356 34 H 3.020318 2.591754 4.487410 2.427912 2.779492 35 H 6.252635 2.667388 4.491046 6.024617 6.344364 36 H 3.734312 5.612590 3.021889 3.326652 4.056543 37 H 2.446131 6.592945 8.083336 5.293965 6.157521 38 H 4.432942 8.168811 9.356839 7.229681 8.159557 39 H 6.777876 9.927600 11.056956 9.500635 10.452830 40 H 7.123314 8.913816 8.831011 9.050150 9.980685 41 H 4.919712 6.874270 6.560257 6.602128 7.520922 42 H 5.273522 6.506823 2.257966 3.352410 3.524452 43 H 4.701558 6.969014 3.831060 2.598249 2.702382 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179785 6.620289 6.150421 0.000000 10 N 15.675311 14.237301 13.681883 7.618486 0.000000 11 C 1.354849 1.321005 2.090621 7.810226 15.408455 12 C 1.322811 2.200085 1.340435 7.192810 14.600885 13 C 3.609779 2.432693 1.452946 4.913495 12.373292 14 C 4.480024 2.870684 2.438153 3.779270 11.382425 15 C 4.920190 3.733281 3.284906 3.583793 10.937199 16 C 5.540548 4.214356 4.201172 3.987137 11.053374 17 C 6.129893 5.168319 5.137715 4.764633 11.237450 18 C 6.401222 5.841157 5.510283 5.019253 11.068125 19 C 5.660021 5.353039 4.748556 4.984237 11.299183 20 C 4.759428 4.262502 3.534943 4.476963 11.385040 21 C 5.776287 4.330842 3.759661 2.408743 9.954523 22 C 7.082718 5.393570 5.046727 1.301571 8.877422 23 C 9.192670 7.256220 7.183626 2.307075 7.767976 24 C 9.298492 7.566936 7.257401 1.377009 6.865712 25 C 10.624834 8.980265 8.586805 2.459437 5.389943 26 C 11.804052 10.040036 9.744988 3.737121 4.831753 27 C 13.037222 11.342112 10.982274 4.876709 3.509237 28 C 13.209736 11.690753 11.193872 5.074622 2.595205 29 C 12.175846 10.803573 10.209428 4.229428 3.510141 30 C 10.849846 9.430171 8.869361 2.845902 4.832852 31 C 14.567782 13.096798 12.564536 6.476511 1.159869 32 H 2.150799 2.100267 3.131316 8.560900 16.157621 33 H 2.150605 3.228113 2.128866 7.340334 14.523620 34 H 5.851985 4.199246 4.459638 4.091616 11.162863 35 H 7.436317 6.922602 6.593552 5.452794 10.782729 36 H 6.025190 4.877270 4.034288 2.572540 9.729363 37 H 10.053627 8.034618 8.076671 3.349953 7.730840 38 H 11.848681 9.954050 9.787927 4.091149 5.633081 39 H 13.947629 12.179438 11.880915 5.839064 3.491421 40 H 12.490676 11.277777 10.588476 4.862307 3.493120 41 H 10.072677 8.805417 8.150374 2.479524 5.649042 42 H 3.933692 3.307775 2.068832 4.963536 12.162919 43 H 4.155328 2.793121 2.085135 5.137883 12.490857 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056003 3.614075 1.517783 0.000000 15 C 4.654845 4.120606 2.693075 1.573482 0.000000 16 C 5.038164 5.037433 3.893083 2.590236 1.478391 17 C 5.759741 5.733798 4.989408 3.827468 2.450419 18 C 6.331633 5.873762 5.309207 4.374401 2.812934 19 C 5.817987 4.965127 4.518234 3.898676 2.437185 20 C 4.878539 3.906450 3.186189 2.687683 1.468868 21 C 5.475386 4.790900 2.598836 1.468530 1.585099 22 C 6.609708 6.175645 3.886448 2.620481 2.680353 23 C 8.506552 8.407126 6.088702 4.793844 4.887821 24 C 8.795544 8.379660 6.047579 4.835641 4.717461 25 C 10.194084 9.650820 7.331263 6.190360 5.944785 26 C 11.282932 10.868206 8.495773 7.333909 7.184839 27 C 12.573552 12.061104 9.705410 8.585063 8.351784 28 C 12.879493 12.170484 9.899559 8.852736 8.472491 29 C 11.946566 11.104243 8.927248 7.939520 7.458295 30 C 10.582906 9.801002 7.599457 6.570229 6.128415 31 C 14.275232 13.507060 11.260928 10.247766 9.827325 32 H 1.080222 3.136797 4.463227 4.872364 5.422555 33 H 3.150749 1.079561 2.876240 4.063172 4.429494 34 H 5.114276 5.456688 4.160446 2.759036 2.218837 35 H 7.388843 6.923123 6.350475 5.378575 3.808665 36 H 5.948076 4.887845 2.756672 2.177049 2.211844 37 H 9.280630 9.331245 7.031298 5.734905 5.865352 38 H 11.217271 10.980710 8.581527 7.387991 7.381965 39 H 13.426789 12.996851 10.610772 9.476786 9.301065 40 H 12.369684 11.384659 9.321287 8.419784 7.838598 41 H 9.905304 8.995729 6.904381 5.948976 5.399747 42 H 4.146003 2.666484 1.086265 2.176918 2.909637 43 H 3.904386 3.175240 1.092908 2.120222 3.563532 16 17 18 19 20 16 C 0.000000 17 C 1.346652 0.000000 18 C 2.412668 1.447898 0.000000 19 C 2.777405 2.384528 1.351618 0.000000 20 C 2.440046 2.729345 2.348782 1.337110 0.000000 21 C 2.639437 3.736337 4.063129 3.647059 2.644789 22 C 3.099941 4.140146 4.651152 4.587285 3.859704 23 C 4.749017 5.598123 6.322319 6.625534 6.125567 24 C 4.816369 5.541035 5.958199 6.140125 5.726279 25 C 6.051716 6.590609 6.814325 7.020276 6.768571 26 C 7.167282 7.706703 8.040130 8.342195 8.096245 27 C 8.355377 8.782965 8.981332 9.285651 9.141820 28 C 8.586506 8.895822 8.866705 9.092166 9.055734 29 C 7.689994 7.958411 7.780503 7.903584 7.898108 30 C 6.382114 6.755578 6.678151 6.777999 6.667356 31 C 9.942773 10.175697 10.061040 10.290399 10.328312 32 H 5.565061 6.211061 6.909951 6.552773 5.720065 33 H 5.519486 6.128435 6.022409 4.935648 3.927261 34 H 1.082042 2.111933 3.397447 3.859323 3.429718 35 H 3.308401 2.183996 1.088598 2.160289 3.326851 36 H 3.478514 4.389720 4.380112 3.703779 2.710569 37 H 5.578370 6.372531 7.184046 7.592911 7.136252 38 H 7.267367 7.897214 8.411206 8.766388 8.440122 39 H 9.239985 9.677567 9.947020 10.301809 10.149786 40 H 8.149606 8.314606 7.950042 7.997693 8.087931 41 H 5.790953 6.124934 5.892861 5.867907 5.777468 42 H 4.306612 5.248776 5.273360 4.272660 2.967533 43 H 4.679043 5.877242 6.294615 5.553844 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423901 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588745 2.539757 1.475920 0.000000 26 C 6.093685 4.721362 3.029044 2.508473 1.400524 27 C 7.279204 5.973952 4.410346 3.779689 2.421918 28 C 7.450841 6.309428 5.209886 4.270529 2.794739 29 C 6.491327 5.521345 4.950601 3.765263 2.421938 30 C 5.131737 4.136487 3.768440 2.486132 1.399973 31 C 8.829003 7.727453 6.621141 5.705850 4.230074 32 H 6.300759 7.323042 9.049688 9.458544 10.885550 33 H 5.007820 6.460105 8.795743 8.607171 9.783336 34 H 2.958767 3.073035 4.309336 4.679943 6.007727 35 H 4.901632 5.297867 6.721054 6.270156 6.936024 36 H 1.085128 2.129154 4.479519 3.911474 4.949050 37 H 4.931959 3.482944 1.080086 2.211126 2.943512 38 H 6.288584 4.840796 2.737951 2.738088 2.162528 39 H 8.220295 6.865583 5.071766 4.653484 3.404588 40 H 6.952166 6.157067 5.889972 4.632744 3.404698 41 H 4.482495 3.743040 4.034694 2.678467 2.147337 42 H 2.758342 4.153780 6.486903 6.217212 7.368738 43 H 3.079324 4.114854 6.092313 6.150181 7.437978 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386045 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916815 13.233457 13.607450 12.724214 11.350966 33 H 11.054319 12.178763 12.173399 11.038244 9.790348 34 H 6.978914 8.239978 8.645005 7.892860 6.566322 35 H 8.115311 8.935574 8.728738 7.652282 6.682553 36 H 6.252251 7.321421 7.322258 6.251579 4.964188 37 H 2.923181 4.253366 5.283257 5.303836 4.304294 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157154 3.407329 3.871907 40 H 3.872060 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610642 9.731569 9.776908 8.708628 7.441583 43 H 8.506159 9.732161 10.013811 9.130621 7.814637 31 32 33 34 35 31 C 0.000000 32 H 15.015955 0.000000 33 H 13.462082 4.166288 0.000000 34 H 10.032685 5.508578 6.080808 0.000000 35 H 9.833133 7.931948 7.018312 4.190829 0.000000 36 H 8.640077 6.871126 4.871138 3.968228 5.152944 37 H 6.623102 9.745343 9.773906 5.012570 7.523130 38 H 4.583196 11.782321 11.260477 6.919301 8.556602 39 H 2.675308 14.049692 13.150992 9.044153 9.888578 40 H 2.676166 13.188676 11.224713 8.475857 7.744641 41 H 4.596527 10.717835 8.918583 6.129897 5.928207 42 H 11.084895 5.195145 2.573227 4.783072 6.261060 43 H 11.377263 4.811188 3.529861 4.756747 7.320708 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590256 2.280088 0.000000 39 H 8.311050 4.707117 2.454274 0.000000 40 H 6.582328 6.321502 4.956177 4.302433 0.000000 41 H 4.185604 4.775823 4.295743 4.955198 2.475998 42 H 2.492356 7.493160 8.823857 10.686766 8.987049 43 H 3.221974 6.970029 8.510269 10.583716 9.587224 41 42 43 41 H 0.000000 42 H 6.647823 0.000000 43 H 7.215456 1.776445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252927 0.0642911 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3138719951 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2797410376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000003 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2166 1810. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1804 1312. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001761 -0.000000312 0.000000196 2 9 -0.000000216 -0.000002489 -0.000000182 3 9 -0.000001375 0.000001147 -0.000000088 4 8 0.000001480 0.000000432 0.000000150 5 1 0.000001659 0.000000701 0.000000214 6 7 0.000000319 0.000002004 0.000000126 7 7 0.000001240 0.000001390 0.000000162 8 7 0.000000452 0.000001894 -0.000000006 9 7 0.000000032 0.000000018 -0.000000013 10 7 -0.000001775 -0.000001487 -0.000000180 11 6 0.000001292 0.000001303 0.000000226 12 6 0.000000185 0.000002128 0.000000239 13 6 0.000000490 0.000001864 0.000000271 14 6 0.000000574 0.000001264 0.000000088 15 6 -0.000000241 -0.000000267 0.000000107 16 6 0.000000124 -0.000000797 -0.000000150 17 6 -0.000000352 -0.000001780 -0.000000178 18 6 -0.000001537 -0.000001099 -0.000000154 19 6 -0.000001915 -0.000000710 -0.000000157 20 6 -0.000001083 0.000000391 -0.000000080 21 6 -0.000000007 0.000000694 0.000000043 22 6 0.000000485 0.000000251 -0.000000071 23 6 0.000001255 -0.000000717 0.000000075 24 6 0.000000544 -0.000000558 0.000000022 25 6 0.000000037 -0.000000755 -0.000000048 26 6 0.000000525 -0.000001098 0.000000018 27 6 0.000000107 -0.000001318 -0.000000087 28 6 -0.000000911 -0.000001065 -0.000000095 29 6 -0.000001419 -0.000000724 -0.000000177 30 6 -0.000000945 -0.000000454 -0.000000075 31 6 -0.000001262 -0.000001383 -0.000000318 32 1 0.000001706 0.000001128 0.000000222 33 1 -0.000000642 0.000002479 0.000000126 34 1 0.000000910 -0.000001023 -0.000000036 35 1 -0.000001950 -0.000002036 -0.000000191 36 1 -0.000000512 0.000001108 0.000000024 37 1 0.000001983 -0.000001074 0.000000058 38 1 0.000001336 -0.000001088 0.000000028 39 1 0.000000543 -0.000001515 -0.000000095 40 1 -0.000002184 -0.000000687 -0.000000226 41 1 -0.000001389 -0.000000304 -0.000000088 42 1 -0.000000258 0.000002107 0.000000111 43 1 0.000000936 0.000002437 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002489 RMS 0.000001005 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 0.000000058 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= -9.09D-12 DEPred=-2.40D-11 R= 3.79D-01 Trust test= 3.79D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-5.40215517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685467D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29274 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97345 -0.00000 0.00000 -0.00001 -0.00001 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79375 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73614 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55418 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78909 -0.00000 0.00000 -0.00000 -0.00000 2.78909 R37 2.64661 0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27740 A8 1.94966 0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 -0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00737 A24 2.11505 0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A26 2.02658 -0.00000 0.00000 0.00001 0.00001 2.02658 A27 2.16561 0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07603 0.00000 0.00000 -0.00000 -0.00000 2.07602 A30 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 0.00000 -0.00000 -0.00000 2.08256 A33 2.10188 -0.00000 0.00000 0.00000 0.00000 2.10188 A34 2.10833 0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 -0.00000 0.00000 -0.00000 -0.00000 2.07570 A36 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00001 -0.00001 2.03795 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06253 A39 2.16805 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00001 0.00001 2.12496 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11426 0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 -0.00000 0.00000 -0.00001 -0.00001 2.10334 A44 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 -0.00000 0.00000 0.00000 0.00000 2.13130 A47 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 -0.00000 0.00000 -0.00000 -0.00000 1.99224 A50 2.19552 -0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 -0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A68 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A76 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D2 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D4 3.12272 -0.00000 0.00000 -0.00000 -0.00000 3.12272 D5 -0.84997 -0.00000 0.00000 -0.00002 -0.00002 -0.84999 D6 1.68292 0.00000 0.00000 -0.00001 -0.00001 1.68291 D7 2.90550 -0.00000 0.00000 -0.00001 -0.00001 2.90549 D8 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13431 0.00000 0.00000 0.00000 0.00000 3.13432 D10 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D11 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D13 3.11875 0.00000 0.00000 0.00001 0.00001 3.11876 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12068 -0.00000 0.00000 -0.00001 -0.00001 -3.12069 D19 0.01826 -0.00000 0.00000 -0.00001 -0.00001 0.01825 D20 -0.84112 0.00000 0.00000 0.00002 0.00002 -0.84110 D21 -2.99362 -0.00000 0.00000 0.00002 0.00002 -2.99360 D22 1.21644 0.00000 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0.00000 0.00000 -2.58405 D41 2.44631 0.00000 0.00000 0.00001 0.00001 2.44632 D42 -0.10412 0.00000 0.00000 0.00001 0.00001 -0.10411 D43 0.07995 0.00000 0.00000 -0.00000 -0.00000 0.07995 D44 2.67474 0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 0.00000 0.00000 0.00000 0.00000 -2.39598 D46 0.19881 0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88745 -0.00000 0.00000 -0.00003 -0.00003 -2.88748 D48 0.27082 -0.00000 0.00000 -0.00002 -0.00002 0.27080 D49 -0.26606 -0.00000 0.00000 -0.00002 -0.00002 -0.26608 D50 2.89222 -0.00000 0.00000 -0.00002 -0.00002 2.89220 D51 2.29323 -0.00000 0.00000 -0.00003 -0.00003 2.29320 D52 -0.83168 -0.00000 0.00000 -0.00003 -0.00003 -0.83171 D53 0.04284 0.00000 0.00000 0.00004 0.00004 0.04288 D54 3.07866 0.00000 0.00000 0.00003 0.00003 3.07869 D55 -2.52967 0.00000 0.00000 0.00003 0.00003 -2.52964 D56 0.50615 0.00000 0.00000 0.00002 0.00002 0.50617 D57 1.20078 0.00000 0.00000 0.00004 0.00004 1.20082 D58 -2.04659 0.00000 0.00000 0.00003 0.00003 -2.04655 D59 -0.22921 -0.00000 0.00000 0.00001 0.00001 -0.22920 D60 -2.56899 -0.00000 0.00000 0.00001 0.00001 -2.56899 D61 2.28200 -0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 -0.00000 0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00001 0.00001 -0.20537 D65 -0.02779 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84252 -0.00000 0.00000 0.00001 0.00001 -2.84251 D68 0.47430 0.00000 0.00000 0.00002 0.00002 0.47432 D69 0.48987 0.00000 0.00000 0.00001 0.00001 0.48988 D70 -2.47650 0.00000 0.00000 0.00001 0.00001 -2.47648 D71 -0.25569 -0.00000 0.00000 -0.00001 -0.00001 -0.25570 D72 2.69897 -0.00000 0.00000 -0.00001 -0.00001 2.69895 D73 2.78067 0.00000 0.00000 -0.00002 -0.00002 2.78065 D74 -0.25187 -0.00000 0.00000 -0.00001 -0.00001 -0.25188 D75 -0.06329 0.00000 0.00000 -0.00000 -0.00000 -0.06329 D76 3.06191 0.00000 0.00000 -0.00000 -0.00000 3.06190 D77 1.27092 -0.00000 0.00000 -0.00001 -0.00001 1.27091 D78 -1.88707 -0.00000 0.00000 -0.00001 -0.00001 -1.88708 D79 -2.67957 0.00000 0.00000 -0.00000 -0.00000 -2.67957 D80 0.44562 0.00000 0.00000 -0.00000 -0.00000 0.44562 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 0.00000 0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 -0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95350 -0.00000 0.00000 -0.00001 -0.00001 -2.95351 D86 0.18849 -0.00000 0.00000 -0.00001 -0.00001 0.18849 D87 0.19842 0.00000 0.00000 -0.00001 -0.00001 0.19842 D88 -2.94277 0.00000 0.00000 -0.00001 -0.00001 -2.94277 D89 -3.13237 0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02158 0.00000 0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12041 -0.00000 0.00000 -0.00000 -0.00000 -3.12042 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 -0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12466 0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 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 0.000022 0.000004 NO Predicted change in Energy=-2.477648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708023 5.250779 7.303176 2 9 0 -1.091600 8.017407 3.885097 3 9 0 3.926289 9.708393 4.030368 4 8 0 3.114447 5.636646 4.849350 5 1 0 3.289073 5.419102 3.912020 6 7 0 5.231389 7.470077 0.931316 7 7 0 4.367681 6.040624 2.442252 8 7 0 4.965579 7.083337 3.067016 9 7 0 2.060497 7.508366 8.471417 10 7 0 -0.517317 9.401901 15.385947 11 6 0 4.551058 6.321891 1.164631 12 6 0 5.469515 7.922561 2.151309 13 6 0 4.957396 7.164390 4.517677 14 6 0 3.556724 6.923848 5.050520 15 6 0 2.444192 8.031709 4.946862 16 6 0 1.085412 7.559518 4.605692 17 6 0 0.142469 8.435561 4.209614 18 6 0 0.383031 9.854981 4.363862 19 6 0 1.671989 10.260661 4.334232 20 6 0 2.684646 9.396683 4.460439 21 6 0 3.107252 7.546351 6.302338 22 6 0 2.326221 6.878749 7.363690 23 6 0 1.051649 5.472478 8.871394 24 6 0 1.337712 6.723968 9.342311 25 6 0 0.940407 7.282708 10.649330 26 6 0 0.404723 6.470887 11.657029 27 6 0 0.025951 7.010884 12.875441 28 6 0 0.185283 8.382407 13.105142 29 6 0 0.725938 9.203137 12.109379 30 6 0 1.099112 8.652043 10.893585 31 6 0 -0.203259 8.946345 14.366569 32 1 0 4.181149 5.675172 0.382453 33 1 0 5.988399 8.832245 2.413387 34 1 0 0.853051 6.506301 4.692614 35 1 0 -0.451626 10.488724 4.658418 36 1 0 3.749276 8.320864 6.709079 37 1 0 0.490801 4.681470 9.347147 38 1 0 0.289738 5.404145 11.500307 39 1 0 -0.386567 6.375186 13.650457 40 1 0 0.849947 10.264902 12.289545 41 1 0 1.518258 9.281357 10.117781 42 1 0 5.348575 8.135745 4.806503 43 1 0 5.602516 6.381496 4.924304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213002 0.000000 3 F 5.958380 5.297145 0.000000 4 O 2.854502 4.928350 4.231895 0.000000 5 H 3.745396 5.093350 4.337979 0.977960 0.000000 6 N 7.611832 7.000327 4.039488 4.816004 4.106542 7 N 5.596983 5.982744 4.021128 2.743704 1.926111 8 N 5.649336 6.183135 2.983134 2.948953 2.508861 9 N 2.566267 5.588306 5.295678 4.211118 5.163576 10 N 9.354953 11.598111 12.197899 11.763789 12.728012 11 C 6.849224 6.489630 4.480087 4.013797 3.155279 12 C 6.915850 6.786991 3.016887 4.248668 3.757890 13 C 4.688213 6.141510 2.787939 2.416706 2.489207 14 C 3.360255 4.915383 2.988474 1.375851 1.905801 15 C 3.718566 3.691798 2.418231 2.488991 2.934355 16 C 3.604767 2.338439 3.608219 2.806027 3.149395 17 C 4.707858 1.342792 3.996189 4.132292 4.369063 18 C 5.620841 2.404252 3.561935 5.048829 5.322243 19 C 5.823646 3.587664 2.340770 4.871093 5.121906 20 C 5.120885 4.061213 1.350482 3.804452 4.060449 21 C 2.868653 4.867782 3.241464 2.399625 3.204975 22 C 1.742446 5.007858 4.655978 2.913078 3.869325 23 C 1.714434 5.994442 7.045712 4.523154 5.440983 24 C 2.542732 6.111933 6.619989 4.952349 5.915957 25 C 3.989326 7.100964 7.655723 6.409036 7.374321 26 C 4.705666 8.064343 9.002712 7.374487 8.331320 27 C 6.080911 9.115278 10.036160 8.708931 9.670814 28 C 6.766731 9.315196 9.904791 9.180268 10.145353 29 C 6.299620 8.505774 8.704478 8.434029 9.385375 30 C 4.983012 7.370270 7.497502 7.048898 7.999380 31 C 8.197666 10.559986 11.156654 10.608427 11.573047 32 H 7.361581 6.749553 5.444181 4.592658 3.649550 33 H 7.420145 7.277106 2.763071 4.940179 4.602370 34 H 3.020322 2.591755 4.487399 2.427916 2.779484 35 H 6.252591 2.667396 4.491047 6.024615 6.344368 36 H 3.734312 5.612578 3.021930 3.326653 4.056543 37 H 2.446131 6.592909 8.083357 5.293964 6.157518 38 H 4.432941 8.168761 9.356871 7.229680 8.159555 39 H 6.777874 9.927548 11.056994 9.500633 10.452827 40 H 7.123314 8.913786 8.831058 9.050150 9.980683 41 H 4.919713 6.874247 6.560302 6.602129 7.520922 42 H 5.273521 6.506830 2.257986 3.352411 3.524457 43 H 4.701556 6.969027 3.831070 2.598251 2.702394 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179801 6.620286 6.150423 0.000000 10 N 15.675328 14.237297 13.681885 7.618486 0.000000 11 C 1.354849 1.321005 2.090621 7.810233 15.408463 12 C 1.322811 2.200085 1.340435 7.192825 14.600899 13 C 3.609778 2.432694 1.452947 4.913492 12.373287 14 C 4.480034 2.870679 2.438155 3.779271 11.382426 15 C 4.920214 3.733270 3.284909 3.583796 10.937205 16 C 5.540592 4.214357 4.201187 3.987134 11.053372 17 C 6.129967 5.168337 5.137746 4.764607 11.237418 18 C 6.401305 5.841176 5.510315 5.019213 11.068075 19 C 5.660081 5.353042 4.748574 4.984211 11.299157 20 C 4.759456 4.262490 3.534948 4.476968 11.385048 21 C 5.776300 4.330838 3.759664 2.408743 9.954523 22 C 7.082732 5.393567 5.046729 1.301571 8.877422 23 C 9.192685 7.256219 7.183629 2.307075 7.767975 24 C 9.298507 7.566934 7.257403 1.377010 6.865712 25 C 10.624849 8.980262 8.586807 2.459437 5.389943 26 C 11.804067 10.040034 9.744990 3.737122 4.831753 27 C 13.037238 11.342110 10.982276 4.876710 3.509237 28 C 13.209753 11.690750 11.193873 5.074622 2.595204 29 C 12.175864 10.803570 10.209429 4.229428 3.510141 30 C 10.849864 9.430168 8.869362 2.845901 4.832852 31 C 14.567799 13.096795 12.564537 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560905 16.157628 33 H 2.150605 3.228113 2.128866 7.340354 14.523641 34 H 5.852014 4.199239 4.459644 4.091626 11.162875 35 H 7.436409 6.922623 6.593583 5.452728 10.782642 36 H 6.025200 4.877266 4.034289 2.572540 9.729363 37 H 10.053641 8.034617 8.076673 3.349954 7.730839 38 H 11.848694 9.954049 9.787930 4.091150 5.633080 39 H 13.947644 12.179436 11.880917 5.839065 3.491421 40 H 12.490694 11.277773 10.588476 4.862307 3.493120 41 H 10.072696 8.805413 8.150374 2.479523 5.649042 42 H 3.933690 3.307774 2.068831 4.963533 12.162914 43 H 4.155321 2.793133 2.085135 5.137874 12.490844 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614087 1.517783 0.000000 15 C 4.654851 4.120633 2.693072 1.573476 0.000000 16 C 5.038187 5.037475 3.893088 2.590238 1.478393 17 C 5.759790 5.733865 4.989419 3.827471 2.450420 18 C 6.331686 5.873837 5.309214 4.374399 2.812934 19 C 5.818017 4.965186 4.518235 3.898668 2.437179 20 C 4.878544 3.906484 3.186189 2.687681 1.468870 21 C 5.475391 4.790914 2.598834 1.468531 1.585098 22 C 6.609714 6.175658 3.886446 2.620482 2.680352 23 C 8.506560 8.407139 6.088701 4.793845 4.887820 24 C 8.795551 8.379674 6.047576 4.835642 4.717463 25 C 10.194091 9.650834 7.331260 6.190361 5.944789 26 C 11.282939 10.868220 8.495771 7.333911 7.184841 27 C 12.573559 12.061118 9.705408 8.585064 8.351787 28 C 12.879500 12.170498 9.899555 8.852737 8.472496 29 C 11.946574 11.104258 8.927243 7.939521 7.458303 30 C 10.582914 9.801018 7.599452 6.570230 6.128422 31 C 14.275239 13.507075 11.260923 10.247767 9.827330 32 H 1.080222 3.136797 4.463228 4.872365 5.422556 33 H 3.150749 1.079561 2.876238 4.063187 4.429532 34 H 5.114287 5.456717 4.160448 2.759037 2.218838 35 H 7.388903 6.923200 6.350474 5.378564 3.808659 36 H 5.948079 4.887856 2.756670 2.177050 2.211846 37 H 9.280638 9.331256 7.031297 5.734906 5.865351 38 H 11.217277 10.980723 8.581528 7.387994 7.381965 39 H 13.426796 12.996864 10.610771 9.476787 9.301066 40 H 12.369692 11.384674 9.321279 8.419785 7.838607 41 H 9.905312 8.995745 6.904374 5.948977 5.399757 42 H 4.146002 2.666482 1.086265 2.176917 2.909633 43 H 3.904389 3.175228 1.092908 2.120222 3.563526 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412669 1.447900 0.000000 19 C 2.777397 2.384523 1.351616 0.000000 20 C 2.440045 2.729346 2.348786 1.337109 0.000000 21 C 2.639436 3.736326 4.063108 3.647040 2.644790 22 C 3.099937 4.140124 4.651119 4.587261 3.859705 23 C 4.749010 5.598094 6.322280 6.625508 6.125568 24 C 4.816364 5.541005 5.958156 6.140098 5.726282 25 C 6.051712 6.590578 6.814277 7.020248 6.768577 26 C 7.167274 7.706667 8.040078 8.342165 8.096248 27 C 8.355370 8.782929 8.981279 9.285621 9.141824 28 C 8.586503 8.895790 8.866654 9.092140 9.055742 29 C 7.689995 7.958385 7.780457 7.903561 7.898118 30 C 6.382115 6.755553 6.678107 6.777975 6.667366 31 C 9.942770 10.175665 10.060989 10.290372 10.328320 32 H 5.565078 6.211107 6.910001 6.552797 5.720064 33 H 5.519540 6.128514 6.022499 4.935728 3.927314 34 H 1.082042 2.111933 3.397449 3.859316 3.429716 35 H 3.308400 2.183999 1.088598 2.160289 3.326853 36 H 3.478514 4.389708 4.380087 3.703759 2.710573 37 H 5.578362 6.372502 7.184007 7.592884 7.136252 38 H 7.267355 7.897175 8.411153 8.766356 8.440123 39 H 9.239976 9.677528 9.946965 10.301778 10.149789 40 H 8.149611 8.314584 7.950000 7.997674 8.087943 41 H 5.790960 6.124916 5.892824 5.867888 5.777480 42 H 4.306614 5.248781 5.273360 4.272656 2.967531 43 H 4.679047 5.877251 6.294618 5.553841 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889281 2.423902 0.000000 24 C 3.612343 2.217217 1.367414 0.000000 25 C 4.864265 3.588746 2.539757 1.475920 0.000000 26 C 6.093686 4.721363 3.029043 2.508473 1.400524 27 C 7.279206 5.973952 4.410345 3.779689 2.421918 28 C 7.450842 6.309428 5.209885 4.270528 2.794739 29 C 6.491327 5.521345 4.950601 3.765264 2.421938 30 C 5.131737 4.136487 3.768440 2.486132 1.399974 31 C 8.829003 7.727453 6.621140 5.705849 4.230073 32 H 6.300762 7.323047 9.049694 9.458550 10.885557 33 H 5.007840 6.460123 8.795759 8.607189 9.783355 34 H 2.958773 3.073042 4.309342 4.679953 6.007737 35 H 4.901596 5.297815 6.720991 6.270086 6.935944 36 H 1.085128 2.129154 4.479520 3.911474 4.949050 37 H 4.931959 3.482944 1.080086 2.211126 2.943512 38 H 6.288586 4.840798 2.737949 2.738089 2.162529 39 H 8.220296 6.865584 5.071765 4.653484 3.404588 40 H 6.952165 6.157067 5.889972 4.632744 3.404698 41 H 4.482494 3.743040 4.034695 2.678468 2.147337 42 H 2.758339 4.153778 6.486902 6.217209 7.368734 43 H 3.079319 4.114848 6.092308 6.150173 7.437968 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916821 13.233463 13.607457 12.724221 11.350973 33 H 11.054337 12.178781 12.173419 11.038266 9.790370 34 H 6.978920 8.239985 8.645017 7.892875 6.566337 35 H 8.115227 8.935486 8.728652 7.652202 6.682476 36 H 6.252253 7.321422 7.322258 6.251577 4.964185 37 H 2.923179 4.253365 5.283257 5.303837 4.304295 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610641 9.731568 9.776904 8.708622 7.441576 43 H 8.506153 9.732152 10.013799 9.130606 7.814623 31 32 33 34 35 31 C 0.000000 32 H 15.015961 0.000000 33 H 13.462102 4.166288 0.000000 34 H 10.032696 5.508584 6.080846 0.000000 35 H 9.833046 7.932009 7.018405 4.190829 0.000000 36 H 8.640076 6.871127 4.871155 3.968234 5.152902 37 H 6.623101 9.745350 9.773921 5.012575 7.523067 38 H 4.583195 11.782326 11.260494 6.919303 8.556519 39 H 2.675308 14.049697 13.151010 9.044158 9.888488 40 H 2.676166 13.188683 11.224736 8.475875 7.744565 41 H 4.596526 10.717843 8.918606 6.129916 5.928138 42 H 11.084890 5.195143 2.573225 4.783073 6.261051 43 H 11.377251 4.811194 3.529841 4.756750 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551779 0.000000 38 H 6.590259 2.280084 0.000000 39 H 8.311053 4.707115 2.454273 0.000000 40 H 6.582325 6.321503 4.956177 4.302434 0.000000 41 H 4.185599 4.775825 4.295744 4.955198 2.475997 42 H 2.492353 7.493159 8.823859 10.686765 8.987040 43 H 3.221966 6.970026 8.510267 10.583710 9.587207 41 42 43 41 H 0.000000 42 H 6.647814 0.000000 43 H 7.215439 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252926 0.0642911 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3136005718 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2794696198 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000008 -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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2093 267. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3310 1208. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001586 -0.000000316 -0.000000059 2 9 -0.000000155 -0.000002523 -0.000000217 3 9 -0.000001527 0.000001086 0.000000182 4 8 0.000001501 0.000000576 0.000000137 5 1 0.000001756 0.000000645 0.000000133 6 7 0.000000373 0.000001862 0.000000048 7 7 0.000001634 0.000001392 0.000000298 8 7 0.000000670 0.000001633 0.000000333 9 7 -0.000000138 -0.000000053 0.000000024 10 7 -0.000001667 -0.000001572 -0.000000408 11 6 0.000001101 0.000001576 0.000000177 12 6 -0.000000333 0.000002112 0.000000193 13 6 0.000000473 0.000001887 -0.000000088 14 6 0.000000760 0.000000787 0.000000123 15 6 -0.000000455 0.000000466 -0.000000360 16 6 0.000000194 -0.000000960 0.000000102 17 6 -0.000000520 -0.000001386 -0.000000005 18 6 -0.000001699 -0.000002025 -0.000000288 19 6 -0.000001363 0.000000075 -0.000000201 20 6 -0.000001090 -0.000000053 -0.000000022 21 6 0.000000017 0.000000521 0.000000234 22 6 0.000000510 0.000000011 0.000000215 23 6 0.000001601 -0.000000659 0.000000026 24 6 0.000000518 -0.000000284 -0.000000022 25 6 0.000000023 -0.000000621 -0.000000040 26 6 0.000000661 -0.000000935 -0.000000143 27 6 0.000000132 -0.000001376 -0.000000126 28 6 -0.000000829 -0.000001237 -0.000000328 29 6 -0.000001380 -0.000000722 -0.000000310 30 6 -0.000000987 -0.000000756 -0.000000202 31 6 -0.000001569 -0.000001074 0.000000438 32 1 0.000001702 0.000001127 0.000000143 33 1 -0.000000713 0.000002624 0.000000115 34 1 0.000000867 -0.000001051 0.000000034 35 1 -0.000002042 -0.000001887 -0.000000426 36 1 -0.000000518 0.000001189 0.000000015 37 1 0.000001977 -0.000001107 0.000000058 38 1 0.000001378 -0.000001148 0.000000029 39 1 0.000000541 -0.000001493 0.000000012 40 1 -0.000002244 -0.000000620 -0.000000160 41 1 -0.000001402 -0.000000306 -0.000000134 42 1 -0.000000314 0.000002274 0.000000176 43 1 0.000000969 0.000002320 0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002624 RMS 0.000001019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000637 RMS 0.000000125 Search for a local minimum. Step number 232 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -4.55D-12 DEPred=-2.48D-11 R= 1.84D-01 Trust test= 1.84D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.55701513D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28943 0.71057 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 -0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 -0.00000 0.00000 1.84808 R6 2.59998 0.00000 -0.00000 0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49975 0.00000 -0.00000 0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 -0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 -0.00000 -0.00000 0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 0.00000 -0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 -0.00000 0.00000 2.06530 R21 2.97344 -0.00000 0.00001 -0.00000 0.00001 2.97345 R22 2.77512 0.00000 -0.00000 0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73614 -0.00000 -0.00000 0.00000 -0.00000 2.73613 R29 2.55418 0.00000 0.00000 -0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 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0.00882 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12042 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 0.00000 -0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 -0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 -0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 -0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 -0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 -0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.553560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708034 5.250772 7.303182 2 9 0 -1.091584 8.017421 3.885087 3 9 0 3.926314 9.708395 4.030410 4 8 0 3.114443 5.636645 4.849349 5 1 0 3.289073 5.419100 3.912020 6 7 0 5.231349 7.470087 0.931311 7 7 0 4.367681 6.040614 2.442251 8 7 0 4.965572 7.083332 3.067012 9 7 0 2.060502 7.508362 8.471420 10 7 0 -0.517336 9.401905 15.385940 11 6 0 4.551037 6.321891 1.164629 12 6 0 5.469483 7.922568 2.151304 13 6 0 4.957399 7.164379 4.517674 14 6 0 3.556728 6.923843 5.050523 15 6 0 2.444200 8.031713 4.946872 16 6 0 1.085420 7.559527 4.605700 17 6 0 0.142484 8.435571 4.209609 18 6 0 0.383051 9.854990 4.363847 19 6 0 1.672011 10.260670 4.334230 20 6 0 2.684661 9.396686 4.460455 21 6 0 3.107263 7.546344 6.302344 22 6 0 2.326230 6.878743 7.363695 23 6 0 1.051659 5.472472 8.871399 24 6 0 1.337718 6.723964 9.342314 25 6 0 0.940408 7.282705 10.649331 26 6 0 0.404739 6.470882 11.657036 27 6 0 0.025961 7.010881 12.875446 28 6 0 0.185273 8.382408 13.105138 29 6 0 0.725913 9.203140 12.109369 30 6 0 1.099093 8.652044 10.893577 31 6 0 -0.203274 8.946347 14.366563 32 1 0 4.181128 5.675170 0.382452 33 1 0 5.988357 8.832259 2.413380 34 1 0 0.853053 6.506311 4.692629 35 1 0 -0.451608 10.488739 4.658385 36 1 0 3.749291 8.320853 6.709085 37 1 0 0.490810 4.681465 9.347152 38 1 0 0.289771 5.404138 11.500321 39 1 0 -0.386544 6.375182 13.650468 40 1 0 0.849907 10.264908 12.289529 41 1 0 1.518227 9.281360 10.117768 42 1 0 5.348585 8.135731 4.806502 43 1 0 5.602516 6.381479 4.924293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213021 0.000000 3 F 5.958373 5.297152 0.000000 4 O 2.854502 4.928342 4.231896 0.000000 5 H 3.745397 5.093345 4.337989 0.977960 0.000000 6 N 7.611822 7.000274 4.039499 4.815996 4.106532 7 N 5.596983 5.982734 4.021153 2.743704 1.926109 8 N 5.649333 6.183115 2.983144 2.948950 2.508856 9 N 2.566267 5.588312 5.295656 4.211118 5.163577 10 N 9.354953 11.598111 12.197870 11.763790 12.728013 11 C 6.849219 6.489599 4.480111 4.013792 3.155272 12 C 6.915840 6.786944 3.016884 4.248659 3.757881 13 C 4.688211 6.141502 2.787935 2.416706 2.489202 14 C 3.360254 4.915380 2.988471 1.375850 1.905802 15 C 3.718570 3.691797 2.418229 2.488993 2.934361 16 C 3.604776 2.338439 3.608223 2.806025 3.149398 17 C 4.707876 1.342792 3.996193 4.132287 4.369060 18 C 5.620863 2.404251 3.561935 5.048827 5.322240 19 C 5.823663 3.587667 2.340769 4.871095 5.121910 20 C 5.120889 4.061213 1.350483 3.804452 4.060454 21 C 2.868653 4.867788 3.241449 2.399624 3.204976 22 C 1.742446 5.007869 4.655963 2.913078 3.869326 23 C 1.714434 5.994461 7.045698 4.523154 5.440984 24 C 2.542733 6.111945 6.619969 4.952348 5.915958 25 C 3.989326 7.100972 7.655699 6.409036 7.374321 26 C 4.705666 8.064364 9.002689 7.374487 8.331321 27 C 6.080911 9.115294 10.036135 8.708931 9.670816 28 C 6.766731 9.315199 9.904763 9.180268 10.145354 29 C 6.299619 8.505765 8.704449 8.434029 9.385376 30 C 4.983011 7.370261 7.497474 7.048898 7.999380 31 C 8.197666 10.559988 11.156625 10.608428 11.573048 32 H 7.361576 6.749524 5.444210 4.592653 3.649546 33 H 7.420133 7.277049 2.763045 4.940169 4.602360 34 H 3.020324 2.591754 4.487406 2.427914 2.779492 35 H 6.252624 2.667391 4.491046 6.024617 6.344368 36 H 3.734311 5.612585 3.021906 3.326653 4.056543 37 H 2.446131 6.592931 8.083345 5.293964 6.157519 38 H 4.432941 8.168793 9.356851 7.229679 8.159556 39 H 6.777875 9.927572 11.056969 9.500634 10.452828 40 H 7.123314 8.913767 8.831027 9.050150 9.980684 41 H 4.919712 6.874226 6.560272 6.602128 7.520922 42 H 5.273520 6.506826 2.257974 3.352410 3.524453 43 H 4.701553 6.969020 3.831064 2.598250 2.702386 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179790 6.620290 6.150423 0.000000 10 N 15.675317 14.237301 13.681887 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408458 12 C 1.322811 2.200085 1.340435 7.192815 14.600892 13 C 3.609779 2.432693 1.452947 4.913496 12.373296 14 C 4.480027 2.870683 2.438154 3.779271 11.382426 15 C 4.920198 3.733280 3.284907 3.583790 10.937196 16 C 5.540564 4.214361 4.201179 3.987129 11.053360 17 C 6.129921 5.168332 5.137728 4.764614 11.237417 18 C 6.401254 5.841171 5.510297 5.019229 11.068085 19 C 5.660044 5.353046 4.748565 4.984221 11.299159 20 C 4.759438 4.262502 3.534946 4.476961 11.385036 21 C 5.776291 4.330842 3.759662 2.408743 9.954524 22 C 7.082723 5.393570 5.046728 1.301571 8.877422 23 C 9.192674 7.256220 7.183627 2.307075 7.767975 24 C 9.298496 7.566936 7.257402 1.377009 6.865712 25 C 10.624838 8.980265 8.586807 2.459437 5.389943 26 C 11.804056 10.040035 9.744989 3.737120 4.831753 27 C 13.037227 11.342112 10.982275 4.876709 3.509237 28 C 13.209742 11.690753 11.193875 5.074622 2.595205 29 C 12.175853 10.803574 10.209432 4.229429 3.510142 30 C 10.849852 9.430172 8.869365 2.845902 4.832852 31 C 14.567788 13.096798 12.564539 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560902 16.157622 33 H 2.150605 3.228113 2.128866 7.340340 14.523630 34 H 5.851995 4.199248 4.459641 4.091613 11.162855 35 H 7.436353 6.922616 6.593566 5.452758 10.782669 36 H 6.025194 4.877270 4.034289 2.572542 9.729368 37 H 10.053631 8.034617 8.076671 3.349953 7.730839 38 H 11.848683 9.954048 9.787926 4.091148 5.633081 39 H 13.947633 12.179438 11.880915 5.839064 3.491421 40 H 12.490683 11.277778 10.588481 4.862308 3.493120 41 H 10.072684 8.805418 8.150378 2.479525 5.649042 42 H 3.933691 3.307774 2.068832 4.963538 12.162924 43 H 4.155326 2.793124 2.085135 5.137883 12.490861 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056005 3.614078 1.517783 0.000000 15 C 4.654849 4.120614 2.693074 1.573480 0.000000 16 C 5.038176 5.037447 3.893085 2.590237 1.478392 17 C 5.759765 5.733822 4.989413 3.827469 2.450419 18 C 6.331659 5.873789 5.309210 4.374400 2.812934 19 C 5.818003 4.965148 4.518235 3.898673 2.437183 20 C 4.878544 3.906461 3.186190 2.687682 1.468869 21 C 5.475389 4.790904 2.598836 1.468530 1.585099 22 C 6.609711 6.175649 3.886448 2.620482 2.680352 23 C 8.506554 8.407130 6.088701 4.793844 4.887821 24 C 8.795546 8.379665 6.047579 4.835642 4.717459 25 C 10.194086 9.650825 7.331265 6.190361 5.944783 26 C 11.282934 10.868210 8.495772 7.333909 7.184838 27 C 12.573554 12.061109 9.705411 8.585063 8.351782 28 C 12.879495 12.170490 9.899562 8.852737 8.472488 29 C 11.946569 11.104251 8.927253 7.939522 7.458291 30 C 10.582909 9.801010 7.599461 6.570230 6.128411 31 C 14.275234 13.507067 11.260931 10.247767 9.827321 32 H 1.080222 3.136797 4.463227 4.872365 5.422559 33 H 3.150749 1.079561 2.876239 4.063176 4.429504 34 H 5.114282 5.456697 4.160447 2.759036 2.218837 35 H 7.388871 6.923151 6.350475 5.378570 3.808662 36 H 5.948079 4.887848 2.756671 2.177049 2.211845 37 H 9.280632 9.331247 7.031297 5.734905 5.865352 38 H 11.217272 10.980712 8.581525 7.387990 7.381965 39 H 13.426791 12.996855 10.610772 9.476786 9.301063 40 H 12.369687 11.384668 9.321293 8.419786 7.838593 41 H 9.905307 8.995738 6.904387 5.948978 5.399741 42 H 4.146003 2.666483 1.086265 2.176918 2.909635 43 H 3.904387 3.175236 1.092908 2.120222 3.563530 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777402 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639436 3.736332 4.063120 3.647052 2.644790 22 C 3.099938 4.140135 4.651137 4.587275 3.859704 23 C 4.749013 5.598111 6.322304 6.625524 6.125568 24 C 4.816362 5.541015 5.958175 6.140110 5.726278 25 C 6.051706 6.590585 6.814294 7.020257 6.768569 26 C 7.167275 7.706683 8.040104 8.342179 8.096244 27 C 8.355368 8.782941 8.981302 9.285633 9.141818 28 C 8.586493 8.895792 8.866667 9.092144 9.055731 29 C 7.689978 7.958377 7.780461 7.903559 7.898104 30 C 6.382099 6.755545 6.678111 6.777974 6.667352 31 C 9.942759 10.175665 10.061001 10.290376 10.328309 32 H 5.565072 6.211086 6.909978 6.552788 5.720069 33 H 5.519502 6.128460 6.022438 4.935673 3.927276 34 H 1.082042 2.111933 3.397448 3.859320 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326852 36 H 3.478514 4.389715 4.380102 3.703771 2.710571 37 H 5.578367 6.372519 7.184032 7.592901 7.136253 38 H 7.267363 7.897200 8.411186 8.766376 8.440122 39 H 9.239977 9.677546 9.946993 10.301793 10.149785 40 H 8.149588 8.314567 7.949995 7.997665 8.087925 41 H 5.790935 6.124898 5.892816 5.867879 5.777462 42 H 4.306612 5.248778 5.273360 4.272658 2.967532 43 H 4.679045 5.877246 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588745 2.539757 1.475920 0.000000 26 C 6.093684 4.721362 3.029043 2.508473 1.400524 27 C 7.279204 5.973951 4.410346 3.779689 2.421918 28 C 7.450842 6.309428 5.209885 4.270528 2.794739 29 C 6.491328 5.521345 4.950600 3.765263 2.421938 30 C 5.131739 4.136488 3.768439 2.486132 1.399973 31 C 8.829003 7.727454 6.621140 5.705850 4.230074 32 H 6.300761 7.323045 9.049689 9.458545 10.885552 33 H 5.007826 6.460110 8.795747 8.607176 9.783343 34 H 2.958769 3.073035 4.309337 4.679941 6.007722 35 H 4.901617 5.297844 6.721029 6.270121 6.935978 36 H 1.085128 2.129154 4.479519 3.911475 4.949052 37 H 4.931959 3.482944 1.080086 2.211126 2.943512 38 H 6.288583 4.840795 2.737951 2.738088 2.162528 39 H 8.220294 6.865583 5.071766 4.653484 3.404588 40 H 6.952168 6.157068 5.889971 4.632744 3.404698 41 H 4.482497 3.743041 4.034693 2.678467 2.147337 42 H 2.758341 4.153780 6.486903 6.217213 7.368740 43 H 3.079322 4.114852 6.092310 6.150180 7.437979 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916817 13.233459 13.607452 12.724215 11.350967 33 H 11.054324 12.178769 12.173407 11.038255 9.790358 34 H 6.978912 8.239974 8.644998 7.892850 6.566313 35 H 8.115271 8.935528 8.728682 7.652220 6.682495 36 H 6.252251 7.321422 7.322262 6.251585 4.964193 37 H 2.923181 4.253366 5.283256 5.303834 4.304293 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610642 9.731571 9.776912 8.708635 7.441589 43 H 8.506157 9.732160 10.013814 9.130626 7.814642 31 32 33 34 35 31 C 0.000000 32 H 15.015956 0.000000 33 H 13.462091 4.166288 0.000000 34 H 10.032677 5.508584 6.080819 0.000000 35 H 9.833075 7.931979 7.018342 4.190829 0.000000 36 H 8.640080 6.871128 4.871143 3.968230 5.152927 37 H 6.623100 9.745345 9.773910 5.012571 7.523106 38 H 4.583196 11.782323 11.260479 6.919302 8.556571 39 H 2.675308 14.049693 13.150997 9.044151 9.888535 40 H 2.676166 13.188677 11.224726 8.475845 7.744572 41 H 4.596527 10.717837 8.918596 6.129885 5.928143 42 H 11.084900 5.195145 2.573226 4.783072 6.261056 43 H 11.377267 4.811189 3.529856 4.756748 7.320705 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590254 2.280090 0.000000 39 H 8.311051 4.707117 2.454274 0.000000 40 H 6.582335 6.321501 4.956177 4.302434 0.000000 41 H 4.185611 4.775822 4.295743 4.955198 2.475997 42 H 2.492355 7.493159 8.823855 10.686766 8.987057 43 H 3.221970 6.970027 8.510265 10.583714 9.587232 41 42 43 41 H 0.000000 42 H 6.647831 0.000000 43 H 7.215463 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252930 0.0642912 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3139803868 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2798494254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000007 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1872 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2234 212. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001661 -0.000000306 0.000000093 2 9 -0.000000187 -0.000002510 -0.000000185 3 9 -0.000001305 0.000001125 -0.000000083 4 8 0.000001510 0.000000544 0.000000184 5 1 0.000001695 0.000000661 0.000000131 6 7 0.000000452 0.000001832 0.000000218 7 7 0.000001180 0.000001351 0.000000183 8 7 0.000000597 0.000001845 0.000000167 9 7 -0.000000027 0.000000021 0.000000049 10 7 -0.000001736 -0.000001512 -0.000000243 11 6 0.000001253 0.000001490 0.000000119 12 6 0.000000013 0.000002171 0.000000065 13 6 0.000000347 0.000001834 0.000000272 14 6 0.000000674 0.000001173 0.000000122 15 6 -0.000000182 -0.000000158 0.000000024 16 6 0.000000143 -0.000000892 -0.000000098 17 6 -0.000000452 -0.000001495 -0.000000152 18 6 -0.000001423 -0.000001320 -0.000000168 19 6 -0.000001957 -0.000000604 -0.000000132 20 6 -0.000001236 0.000000356 -0.000000049 21 6 -0.000000007 0.000000623 0.000000003 22 6 0.000000529 0.000000126 0.000000005 23 6 0.000001406 -0.000000706 0.000000069 24 6 0.000000514 -0.000000481 -0.000000012 25 6 0.000000028 -0.000000702 -0.000000044 26 6 0.000000553 -0.000001027 -0.000000018 27 6 0.000000110 -0.000001274 -0.000000107 28 6 -0.000000877 -0.000001103 -0.000000156 29 6 -0.000001410 -0.000000781 -0.000000161 30 6 -0.000000955 -0.000000545 -0.000000094 31 6 -0.000001351 -0.000001317 -0.000000149 32 1 0.000001704 0.000001137 0.000000217 33 1 -0.000000662 0.000002495 0.000000122 34 1 0.000000885 -0.000001072 -0.000000024 35 1 -0.000001938 -0.000002035 -0.000000242 36 1 -0.000000532 0.000001145 0.000000025 37 1 0.000001984 -0.000001081 0.000000054 38 1 0.000001337 -0.000001111 0.000000015 39 1 0.000000528 -0.000001496 -0.000000064 40 1 -0.000002194 -0.000000677 -0.000000196 41 1 -0.000001375 -0.000000307 -0.000000111 42 1 -0.000000272 0.000002202 0.000000127 43 1 0.000000974 0.000002381 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002510 RMS 0.000001003 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 0.000000041 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= -3.41D-11 DEPred=-6.55D-11 R= 5.20D-01 Trust test= 5.20D-01 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.94176922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73893 0.26107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 -0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 -0.00000 0.00000 -0.00000 2.55204 R5 1.84808 0.00000 -0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 -0.00000 0.00000 -0.00000 2.55991 R10 2.49634 0.00000 -0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 -0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 0.00000 0.00000 2.06530 R21 2.97345 0.00000 -0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 0.00000 2.77512 R23 2.79376 0.00000 0.00000 -0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 -0.00000 0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 -0.00000 0.00000 -0.00000 2.54480 R27 2.04476 0.00000 -0.00000 0.00000 0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 -0.00000 0.00000 0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.293474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708035 5.250772 7.303181 2 9 0 -1.091588 8.017420 3.885095 3 9 0 3.926309 9.708394 4.030400 4 8 0 3.114445 5.636645 4.849349 5 1 0 3.289073 5.419100 3.912019 6 7 0 5.231357 7.470085 0.931311 7 7 0 4.367678 6.040617 2.442250 8 7 0 4.965573 7.083333 3.067012 9 7 0 2.060502 7.508362 8.471419 10 7 0 -0.517337 9.401906 15.385938 11 6 0 4.551039 6.321892 1.164628 12 6 0 5.469491 7.922566 2.151303 13 6 0 4.957399 7.164381 4.517673 14 6 0 3.556728 6.923843 5.050522 15 6 0 2.444199 8.031711 4.946871 16 6 0 1.085418 7.559525 4.605700 17 6 0 0.142481 8.435570 4.209614 18 6 0 0.383048 9.854989 4.363856 19 6 0 1.672007 10.260669 4.334235 20 6 0 2.684659 9.396685 4.460453 21 6 0 3.107262 7.546344 6.302342 22 6 0 2.326230 6.878743 7.363694 23 6 0 1.051659 5.472472 8.871398 24 6 0 1.337718 6.723964 9.342314 25 6 0 0.940408 7.282706 10.649330 26 6 0 0.404736 6.470883 11.657035 27 6 0 0.025959 7.010882 12.875444 28 6 0 0.185273 8.382409 13.105137 29 6 0 0.725915 9.203140 12.109368 30 6 0 1.099096 8.652044 10.893577 31 6 0 -0.203275 8.946348 14.366562 32 1 0 4.181129 5.675173 0.382451 33 1 0 5.988368 8.832254 2.413380 34 1 0 0.853053 6.506309 4.692627 35 1 0 -0.451610 10.488737 4.658399 36 1 0 3.749290 8.320854 6.709083 37 1 0 0.490811 4.681465 9.347152 38 1 0 0.289767 5.404139 11.500319 39 1 0 -0.386549 6.375183 13.650465 40 1 0 0.849911 10.264908 12.289529 41 1 0 1.518232 9.281359 10.117769 42 1 0 5.348583 8.135733 4.806501 43 1 0 5.602517 6.381482 4.924294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213017 0.000000 3 F 5.958375 5.297150 0.000000 4 O 2.854502 4.928345 4.231896 0.000000 5 H 3.745397 5.093347 4.337986 0.977960 0.000000 6 N 7.611825 7.000290 4.039497 4.815998 4.106535 7 N 5.596982 5.982737 4.021146 2.743704 1.926109 8 N 5.649334 6.183121 2.983141 2.948950 2.508857 9 N 2.566267 5.588307 5.295661 4.211118 5.163577 10 N 9.354954 11.598101 12.197875 11.763790 12.728013 11 C 6.849220 6.489607 4.480105 4.013793 3.155274 12 C 6.915843 6.786958 3.016885 4.248662 3.757883 13 C 4.688211 6.141504 2.787935 2.416706 2.489203 14 C 3.360254 4.915381 2.988472 1.375851 1.905802 15 C 3.718570 3.691797 2.418229 2.488992 2.934359 16 C 3.604775 2.338439 3.608222 2.806026 3.149398 17 C 4.707872 1.342792 3.996192 4.132289 4.369061 18 C 5.620858 2.404251 3.561935 5.048828 5.322241 19 C 5.823659 3.587666 2.340769 4.871095 5.121909 20 C 5.120888 4.061213 1.350483 3.804452 4.060453 21 C 2.868653 4.867786 3.241453 2.399624 3.204976 22 C 1.742446 5.007865 4.655967 2.913078 3.869326 23 C 1.714434 5.994455 7.045701 4.523154 5.440984 24 C 2.542733 6.111938 6.619973 4.952349 5.915957 25 C 3.989326 7.100964 7.655704 6.409036 7.374321 26 C 4.705666 8.064354 9.002694 7.374487 8.331321 27 C 6.080911 9.115284 10.036140 8.708931 9.670815 28 C 6.766731 9.315190 9.904769 9.180268 10.145353 29 C 6.299620 8.505758 8.704454 8.434029 9.385375 30 C 4.983011 7.370255 7.497480 7.048898 7.999380 31 C 8.197666 10.559979 11.156631 10.608428 11.573048 32 H 7.361577 6.749532 5.444202 4.592654 3.649547 33 H 7.420137 7.277066 2.763053 4.940172 4.602362 34 H 3.020325 2.591755 4.487404 2.427915 2.779490 35 H 6.252617 2.667392 4.491046 6.024617 6.344368 36 H 3.734311 5.612582 3.021911 3.326653 4.056543 37 H 2.446131 6.592924 8.083348 5.293964 6.157519 38 H 4.432941 8.168783 9.356855 7.229680 8.159556 39 H 6.777875 9.927561 11.056974 9.500634 10.452828 40 H 7.123314 8.913761 8.831033 9.050150 9.980683 41 H 4.919712 6.874222 6.560278 6.602128 7.520921 42 H 5.273520 6.506827 2.257976 3.352410 3.524454 43 H 4.701553 6.969022 3.831065 2.598250 2.702388 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179793 6.620288 6.150423 0.000000 10 N 15.675320 14.237300 13.681887 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408459 12 C 1.322811 2.200085 1.340435 7.192818 14.600894 13 C 3.609779 2.432694 1.452947 4.913496 12.373295 14 C 4.480029 2.870682 2.438154 3.779271 11.382426 15 C 4.920202 3.733276 3.284907 3.583791 10.937196 16 C 5.540572 4.214359 4.201181 3.987128 11.053358 17 C 6.129934 5.168333 5.137733 4.764609 11.237410 18 C 6.401268 5.841171 5.510301 5.019221 11.068075 19 C 5.660055 5.353044 4.748567 4.984216 11.299153 20 C 4.759443 4.262498 3.534946 4.476961 11.385036 21 C 5.776294 4.330840 3.759662 2.408743 9.954524 22 C 7.082725 5.393568 5.046728 1.301571 8.877422 23 C 9.192677 7.256219 7.183627 2.307075 7.767975 24 C 9.298499 7.566935 7.257403 1.377009 6.865712 25 C 10.624841 8.980264 8.586807 2.459437 5.389943 26 C 11.804059 10.040034 9.744989 3.737121 4.831753 27 C 13.037230 11.342111 10.982276 4.876709 3.509238 28 C 13.209744 11.690752 11.193875 5.074622 2.595205 29 C 12.175855 10.803572 10.209431 4.229429 3.510142 30 C 10.849855 9.430170 8.869364 2.845902 4.832852 31 C 14.567791 13.096797 12.564539 6.476511 1.159869 32 H 2.150799 2.100267 3.131315 8.560902 16.157622 33 H 2.150605 3.228113 2.128866 7.340344 14.523635 34 H 5.852001 4.199245 4.459642 4.091615 11.162856 35 H 7.436368 6.922617 6.593570 5.452748 10.782653 36 H 6.025196 4.877269 4.034289 2.572542 9.729367 37 H 10.053634 8.034616 8.076672 3.349953 7.730839 38 H 11.848686 9.954048 9.787928 4.091148 5.633081 39 H 13.947636 12.179437 11.880916 5.839064 3.491422 40 H 12.490685 11.277776 10.588480 4.862308 3.493120 41 H 10.072687 8.805416 8.150378 2.479525 5.649042 42 H 3.933691 3.307774 2.068832 4.963537 12.162924 43 H 4.155325 2.793127 2.085135 5.137882 12.490860 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056005 3.614081 1.517783 0.000000 15 C 4.654849 4.120619 2.693073 1.573479 0.000000 16 C 5.038178 5.037455 3.893086 2.590237 1.478392 17 C 5.759771 5.733834 4.989414 3.827470 2.450419 18 C 6.331666 5.873802 5.309211 4.374400 2.812933 19 C 5.818006 4.965158 4.518235 3.898672 2.437182 20 C 4.878544 3.906467 3.186189 2.687682 1.468869 21 C 5.475389 4.790907 2.598835 1.468530 1.585099 22 C 6.609711 6.175652 3.886447 2.620482 2.680352 23 C 8.506555 8.407132 6.088701 4.793844 4.887820 24 C 8.795547 8.379667 6.047579 4.835642 4.717459 25 C 10.194087 9.650828 7.331264 6.190361 5.944783 26 C 11.282935 10.868213 8.495773 7.333910 7.184838 27 C 12.573555 12.061111 9.705411 8.585063 8.351782 28 C 12.879496 12.170493 9.899562 8.852737 8.472488 29 C 11.946569 11.104253 8.927252 7.939522 7.458292 30 C 10.582909 9.801012 7.599460 6.570230 6.128412 31 C 14.275235 13.507070 11.260931 10.247768 9.827322 32 H 1.080222 3.136797 4.463228 4.872365 5.422557 33 H 3.150749 1.079561 2.876239 4.063179 4.429512 34 H 5.114283 5.456704 4.160448 2.759037 2.218837 35 H 7.388879 6.923164 6.350474 5.378569 3.808662 36 H 5.948079 4.887851 2.756671 2.177049 2.211845 37 H 9.280633 9.331250 7.031297 5.734905 5.865352 38 H 11.217273 10.980715 8.581526 7.387991 7.381964 39 H 13.426792 12.996858 10.610773 9.476786 9.301063 40 H 12.369687 11.384670 9.321291 8.419786 7.838594 41 H 9.905307 8.995740 6.904385 5.948978 5.399743 42 H 4.146002 2.666483 1.086265 2.176918 2.909634 43 H 3.904388 3.175234 1.092908 2.120222 3.563529 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639436 3.736330 4.063116 3.647048 2.644789 22 C 3.099937 4.140131 4.651132 4.587271 3.859704 23 C 4.749012 5.598105 6.322297 6.625520 6.125567 24 C 4.816360 5.541010 5.958167 6.140105 5.726277 25 C 6.051705 6.590579 6.814285 7.020252 6.768569 26 C 7.167272 7.706675 8.040093 8.342173 8.096243 27 C 8.355366 8.782933 8.981291 9.285626 9.141817 28 C 8.586492 8.895785 8.866657 9.092138 9.055731 29 C 7.689978 7.958371 7.780452 7.903554 7.898104 30 C 6.382099 6.755540 6.678103 6.777969 6.667352 31 C 9.942758 10.175658 10.060990 10.290370 10.328309 32 H 5.565073 6.211091 6.909983 6.552790 5.720067 33 H 5.519513 6.128476 6.022455 4.935689 3.927287 34 H 1.082042 2.111933 3.397448 3.859320 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326852 36 H 3.478513 4.389712 4.380097 3.703767 2.710570 37 H 5.578365 6.372514 7.184024 7.592897 7.136252 38 H 7.267360 7.897192 8.411175 8.766369 8.440121 39 H 9.239975 9.677537 9.946981 10.301786 10.149784 40 H 8.149589 8.314563 7.949987 7.997660 8.087926 41 H 5.790937 6.124895 5.892810 5.867875 5.777463 42 H 4.306613 5.248779 5.273359 4.272657 2.967531 43 H 4.679046 5.877247 6.294617 5.553842 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588745 2.539757 1.475920 0.000000 26 C 6.093685 4.721362 3.029043 2.508473 1.400524 27 C 7.279205 5.973952 4.410346 3.779689 2.421918 28 C 7.450842 6.309428 5.209885 4.270528 2.794739 29 C 6.491328 5.521345 4.950600 3.765263 2.421938 30 C 5.131738 4.136487 3.768439 2.486132 1.399973 31 C 8.829003 7.727454 6.621140 5.705850 4.230074 32 H 6.300761 7.323045 9.049690 9.458546 10.885552 33 H 5.007830 6.460114 8.795751 8.607180 9.783347 34 H 2.958770 3.073037 4.309337 4.679942 6.007723 35 H 4.901612 5.297836 6.721018 6.270109 6.935965 36 H 1.085128 2.129154 4.479519 3.911475 4.949052 37 H 4.931959 3.482944 1.080086 2.211126 2.943512 38 H 6.288584 4.840796 2.737951 2.738088 2.162529 39 H 8.220295 6.865583 5.071766 4.653484 3.404588 40 H 6.952167 6.157068 5.889971 4.632744 3.404698 41 H 4.482496 3.743041 4.034694 2.678467 2.147337 42 H 2.758340 4.153779 6.486903 6.217213 7.368740 43 H 3.079321 4.114851 6.092310 6.150179 7.437977 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916817 13.233459 13.607452 12.724215 11.350967 33 H 11.054328 12.178773 12.173411 11.038258 9.790362 34 H 6.978912 8.239974 8.644999 7.892852 6.566315 35 H 8.115256 8.935512 8.728667 7.652207 6.682482 36 H 6.252252 7.321422 7.322261 6.251584 4.964192 37 H 2.923181 4.253366 5.283256 5.303835 4.304294 38 H 1.084307 2.131241 3.384738 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610642 9.731571 9.776911 8.708633 7.441587 43 H 8.506158 9.732160 10.013813 9.130624 7.814640 31 32 33 34 35 31 C 0.000000 32 H 15.015956 0.000000 33 H 13.462095 4.166288 0.000000 34 H 10.032678 5.508584 6.080827 0.000000 35 H 9.833059 7.931986 7.018359 4.190829 0.000000 36 H 8.640080 6.871127 4.871147 3.968231 5.152920 37 H 6.623101 9.745346 9.773913 5.012572 7.523096 38 H 4.583196 11.782323 11.260483 6.919302 8.556555 39 H 2.675308 14.049694 13.151001 9.044151 9.888519 40 H 2.676166 13.188677 11.224730 8.475848 7.744559 41 H 4.596527 10.717836 8.918599 6.129888 5.928132 42 H 11.084899 5.195144 2.573226 4.783073 6.261055 43 H 11.377266 4.811190 3.529851 4.756749 7.320703 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590255 2.280089 0.000000 39 H 8.311051 4.707117 2.454274 0.000000 40 H 6.582334 6.321501 4.956177 4.302434 0.000000 41 H 4.185609 4.775822 4.295743 4.955198 2.475997 42 H 2.492354 7.493159 8.823856 10.686767 8.987055 43 H 3.221970 6.970026 8.510266 10.583715 9.587229 41 42 43 41 H 0.000000 42 H 6.647828 0.000000 43 H 7.215460 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252930 0.0642912 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3139948822 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2798639208 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2785 1334. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2636 621. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001671 -0.000000306 0.000000115 2 9 -0.000000154 -0.000002526 -0.000000188 3 9 -0.000001172 0.000001177 -0.000000047 4 8 0.000001473 0.000000621 0.000000190 5 1 0.000001720 0.000000639 0.000000108 6 7 0.000000269 0.000001935 0.000000290 7 7 0.000001353 0.000001143 0.000000138 8 7 0.000000652 0.000001902 0.000000188 9 7 -0.000000033 0.000000035 0.000000033 10 7 -0.000001726 -0.000001522 -0.000000252 11 6 0.000001265 0.000001490 0.000000123 12 6 -0.000000021 0.000002238 -0.000000024 13 6 0.000000348 0.000001846 0.000000295 14 6 0.000000660 0.000001044 0.000000187 15 6 -0.000000230 -0.000000063 0.000000027 16 6 0.000000176 -0.000000930 -0.000000029 17 6 -0.000000480 -0.000001375 -0.000000194 18 6 -0.000001421 -0.000001444 -0.000000224 19 6 -0.000001948 -0.000000508 -0.000000176 20 6 -0.000001407 0.000000260 0.000000025 21 6 0.000000074 0.000000608 -0.000000056 22 6 0.000000510 0.000000129 0.000000007 23 6 0.000001405 -0.000000716 0.000000060 24 6 0.000000510 -0.000000489 -0.000000010 25 6 0.000000027 -0.000000705 -0.000000029 26 6 0.000000585 -0.000001033 -0.000000027 27 6 0.000000137 -0.000001320 -0.000000089 28 6 -0.000000870 -0.000001124 -0.000000186 29 6 -0.000001429 -0.000000736 -0.000000208 30 6 -0.000000983 -0.000000550 -0.000000107 31 6 -0.000001376 -0.000001285 -0.000000090 32 1 0.000001720 0.000001124 0.000000231 33 1 -0.000000702 0.000002512 0.000000136 34 1 0.000000884 -0.000001074 0.000000003 35 1 -0.000001942 -0.000002033 -0.000000310 36 1 -0.000000524 0.000001137 0.000000036 37 1 0.000001982 -0.000001079 0.000000057 38 1 0.000001366 -0.000001111 0.000000030 39 1 0.000000556 -0.000001500 -0.000000049 40 1 -0.000002223 -0.000000671 -0.000000202 41 1 -0.000001403 -0.000000300 -0.000000119 42 1 -0.000000270 0.000002185 0.000000118 43 1 0.000000972 0.000002373 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002526 RMS 0.000001008 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 0.000000053 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= 1.96D-11 DEPred=-6.29D-12 R=-3.11D+00 Trust test=-3.11D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-4.79537138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685464D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 -0.00000 0.00000 0.00001 0.00001 2.97345 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79375 R24 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 -0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78909 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09546 A7 2.27741 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 -0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00622 0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11505 A25 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 -0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 -0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00000 0.00000 2.07603 A30 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09353 A31 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 -0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 0.00000 0.00000 0.00000 2.08297 A37 2.03796 0.00000 0.00000 0.00000 0.00000 2.03796 A38 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 -0.00000 0.00000 -0.00000 -0.00000 2.16805 A40 2.12495 -0.00000 0.00000 -0.00001 -0.00001 2.12495 A41 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 -0.00000 0.00000 -0.00000 -0.00000 2.11426 A43 2.10335 0.00000 0.00000 0.00001 0.00001 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13130 A47 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 -0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 0.00000 0.00000 -0.00000 -0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 -0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 0.00000 0.00000 -0.00000 -0.00000 2.24876 A55 1.99692 0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 -0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 0.00000 0.00000 -0.00000 -0.00000 2.10230 A63 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 -0.00000 0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A68 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 -0.00000 0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 0.00000 0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A75 2.09598 -0.00000 0.00000 0.00000 0.00000 2.09598 A76 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00712 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D3 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D4 3.12272 0.00000 0.00000 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-2.58405 D41 2.44632 -0.00000 0.00000 -0.00001 -0.00001 2.44631 D42 -0.10411 -0.00000 0.00000 -0.00000 -0.00000 -0.10412 D43 0.07995 0.00000 0.00000 0.00000 0.00000 0.07995 D44 2.67474 0.00000 0.00000 0.00000 0.00000 2.67474 D45 -2.39599 0.00000 0.00000 -0.00000 -0.00000 -2.39599 D46 0.19881 -0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88747 0.00000 0.00000 0.00002 0.00002 -2.88745 D48 0.27081 0.00000 0.00000 0.00001 0.00001 0.27082 D49 -0.26607 0.00000 0.00000 0.00001 0.00001 -0.26606 D50 2.89221 0.00000 0.00000 0.00001 0.00001 2.89222 D51 2.29321 0.00000 0.00000 0.00002 0.00002 2.29323 D52 -0.83170 -0.00000 0.00000 0.00002 0.00002 -0.83168 D53 0.04286 -0.00000 0.00000 -0.00003 -0.00003 0.04283 D54 3.07868 -0.00000 0.00000 -0.00002 -0.00002 3.07866 D55 -2.52966 -0.00000 0.00000 -0.00002 -0.00002 -2.52968 D56 0.50616 -0.00000 0.00000 -0.00001 -0.00001 0.50615 D57 1.20080 -0.00000 0.00000 -0.00003 -0.00003 1.20077 D58 -2.04657 -0.00000 0.00000 -0.00002 -0.00002 -2.04659 D59 -0.22920 0.00000 0.00000 -0.00001 -0.00001 -0.22921 D60 -2.56899 0.00000 0.00000 -0.00001 -0.00001 -2.56899 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02779 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00001 -0.00001 -2.84252 D68 0.47431 0.00000 0.00000 -0.00001 -0.00001 0.47430 D69 0.48987 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00001 -0.00001 -2.47650 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25569 D72 2.69896 0.00000 0.00000 0.00001 0.00001 2.69896 D73 2.78066 -0.00000 0.00000 0.00001 0.00001 2.78067 D74 -0.25188 -0.00000 0.00000 0.00001 0.00001 -0.25187 D75 -0.06328 0.00000 0.00000 0.00002 0.00002 -0.06326 D76 3.06191 -0.00000 0.00000 0.00002 0.00002 3.06193 D77 1.27092 0.00000 0.00000 0.00002 0.00002 1.27095 D78 -1.88707 0.00000 0.00000 0.00002 0.00002 -1.88705 D79 -2.67957 0.00000 0.00000 0.00002 0.00002 -2.67955 D80 0.44563 0.00000 0.00000 0.00002 0.00002 0.44564 D81 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D82 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95350 0.00000 0.00000 0.00003 0.00003 -2.95347 D86 0.18850 0.00000 0.00000 0.00003 0.00003 0.18853 D87 0.19843 0.00000 0.00000 0.00003 0.00003 0.19846 D88 -2.94276 0.00000 0.00000 0.00003 0.00003 -2.94273 D89 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02158 -0.00000 0.00000 0.00000 0.00000 0.02158 D91 0.00883 -0.00000 0.00000 0.00000 0.00000 0.00883 D92 -3.12041 0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00617 0.00000 0.00000 -0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 -0.00000 0.00000 -0.00000 -0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 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 0.000032 0.000004 NO Predicted change in Energy=-2.621760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708050 5.250761 7.303189 2 9 0 -1.091569 8.017455 3.885089 3 9 0 3.926346 9.708399 4.030452 4 8 0 3.114434 5.636645 4.849342 5 1 0 3.289071 5.419096 3.912015 6 7 0 5.231304 7.470092 0.931303 7 7 0 4.367686 6.040593 2.442248 8 7 0 4.965565 7.083321 3.067006 9 7 0 2.060506 7.508356 8.471420 10 7 0 -0.517364 9.401911 15.385926 11 6 0 4.551020 6.321881 1.164624 12 6 0 5.469445 7.922573 2.151294 13 6 0 4.957402 7.164363 4.517668 14 6 0 3.556732 6.923836 5.050524 15 6 0 2.444212 8.031718 4.946884 16 6 0 1.085429 7.559544 4.605710 17 6 0 0.142502 8.435597 4.209615 18 6 0 0.383079 9.855013 4.363853 19 6 0 1.672041 10.260687 4.334246 20 6 0 2.684684 9.396693 4.460477 21 6 0 3.107277 7.546333 6.302349 22 6 0 2.326240 6.878734 7.363699 23 6 0 1.051671 5.472463 8.871404 24 6 0 1.337723 6.723958 9.342316 25 6 0 0.940407 7.282702 10.649329 26 6 0 0.404773 6.470874 11.657048 27 6 0 0.025988 7.010874 12.875455 28 6 0 0.185257 8.382410 13.105130 29 6 0 0.725863 9.203147 12.109346 30 6 0 1.099050 8.652049 10.893557 31 6 0 -0.203297 8.946351 14.366551 32 1 0 4.181114 5.675156 0.382449 33 1 0 5.988302 8.832274 2.413368 34 1 0 0.853053 6.506331 4.692640 35 1 0 -0.451578 10.488768 4.658382 36 1 0 3.749314 8.320834 6.709092 37 1 0 0.490823 4.681456 9.347158 38 1 0 0.289840 5.404123 11.500347 39 1 0 -0.386489 6.375171 13.650488 40 1 0 0.849824 10.264921 12.289492 41 1 0 1.518158 9.281369 10.117738 42 1 0 5.348598 8.135709 4.806498 43 1 0 5.602515 6.381455 4.924279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213048 0.000000 3 F 5.958370 5.297158 0.000000 4 O 2.854503 4.928336 4.231898 0.000000 5 H 3.745400 5.093348 4.338002 0.977961 0.000000 6 N 7.611811 7.000227 4.039512 4.815983 4.106519 7 N 5.596986 5.982745 4.021191 2.743706 1.926106 8 N 5.649330 6.183101 2.983159 2.948946 2.508848 9 N 2.566267 5.588308 5.295634 4.211119 5.163580 10 N 9.354953 11.598089 12.197839 11.763791 12.728016 11 C 6.849215 6.489584 4.480144 4.013785 3.155264 12 C 6.915829 6.786895 3.016879 4.248648 3.757867 13 C 4.688207 6.141495 2.787934 2.416705 2.489196 14 C 3.360253 4.915378 2.988470 1.375850 1.905803 15 C 3.718579 3.691795 2.418228 2.488994 2.934372 16 C 3.604792 2.338439 3.608227 2.806022 3.149408 17 C 4.707900 1.342792 3.996198 4.132283 4.369066 18 C 5.620888 2.404250 3.561936 5.048824 5.322246 19 C 5.823683 3.587669 2.340769 4.871097 5.121920 20 C 5.120896 4.061213 1.350484 3.804453 4.060464 21 C 2.868653 4.867792 3.241437 2.399623 3.204978 22 C 1.742446 5.007876 4.655950 2.913078 3.869329 23 C 1.714434 5.994480 7.045688 4.523155 5.440987 24 C 2.542733 6.111948 6.619951 4.952349 5.915960 25 C 3.989326 7.100967 7.655676 6.409037 7.374324 26 C 4.705667 8.064384 9.002667 7.374488 8.331324 27 C 6.080912 9.115307 10.036110 8.708932 9.670818 28 C 6.766731 9.315182 9.904734 9.180269 10.145356 29 C 6.299619 8.505722 8.704418 8.434030 9.385377 30 C 4.983010 7.370220 7.497445 7.048899 7.999382 31 C 8.197666 10.559968 11.156595 10.608429 11.573050 32 H 7.361575 6.749521 5.444252 4.592648 3.649540 33 H 7.420117 7.276982 2.763009 4.940156 4.602345 34 H 3.020338 2.591754 4.487411 2.427911 2.779503 35 H 6.252657 2.667388 4.491046 6.024617 6.344375 36 H 3.734308 5.612590 3.021885 3.326652 4.056543 37 H 2.446132 6.592955 8.083337 5.293965 6.157523 38 H 4.432942 8.168840 9.356831 7.229679 8.159558 39 H 6.777876 9.927600 11.056946 9.500635 10.452831 40 H 7.123313 8.913703 8.830994 9.050152 9.980685 41 H 4.919710 6.874158 6.560241 6.602128 7.520922 42 H 5.273517 6.506821 2.257964 3.352410 3.524449 43 H 4.701546 6.969014 3.831060 2.598250 2.702376 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354646 0.000000 9 N 8.179779 6.620297 6.150424 0.000000 10 N 15.675306 14.237309 13.681891 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810227 15.408456 12 C 1.322811 2.200085 1.340435 7.192804 14.600883 13 C 3.609779 2.432692 1.452946 4.913501 12.373306 14 C 4.480019 2.870692 2.438153 3.779271 11.382427 15 C 4.920183 3.733302 3.284908 3.583782 10.937182 16 C 5.540537 4.214380 4.201173 3.987118 11.053339 17 C 6.129880 5.168347 5.137717 4.764609 11.237398 18 C 6.401213 5.841187 5.510287 5.019229 11.068071 19 C 5.660016 5.353069 4.748563 4.984219 11.299143 20 C 4.759425 4.262529 3.534949 4.476950 11.385015 21 C 5.776282 4.330851 3.759662 2.408743 9.954525 22 C 7.082712 5.393576 5.046728 1.301571 8.877422 23 C 9.192663 7.256223 7.183625 2.307075 7.767974 24 C 9.298485 7.566942 7.257402 1.377009 6.865712 25 C 10.624827 8.980271 8.586808 2.459437 5.389943 26 C 11.804044 10.040039 9.744986 3.737118 4.831753 27 C 13.037214 11.342117 10.982274 4.876707 3.509238 28 C 13.209730 11.690760 11.193878 5.074622 2.595205 29 C 12.175841 10.803583 10.209439 4.229431 3.510142 30 C 10.849841 9.430181 8.869371 2.845905 4.832852 31 C 14.567777 13.096807 12.564543 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560903 16.157621 33 H 2.150605 3.228113 2.128866 7.340323 14.523616 34 H 5.851972 4.199265 4.459637 4.091598 11.162830 35 H 7.436308 6.922631 6.593557 5.452768 10.782661 36 H 6.025188 4.877278 4.034290 2.572546 9.729374 37 H 10.053620 8.034620 8.076669 3.349953 7.730837 38 H 11.848670 9.954049 9.787918 4.091143 5.633081 39 H 13.947621 12.179441 11.880911 5.839061 3.491421 40 H 12.490672 11.277790 10.588492 4.862312 3.493120 41 H 10.072673 8.805429 8.150389 2.479531 5.649043 42 H 3.933693 3.307776 2.068832 4.963545 12.162938 43 H 4.155332 2.793111 2.085134 5.137893 12.490881 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537084 0.000000 14 C 4.056005 3.614067 1.517783 0.000000 15 C 4.654855 4.120591 2.693076 1.573482 0.000000 16 C 5.038175 5.037414 3.893083 2.590236 1.478390 17 C 5.759756 5.733777 4.989408 3.827468 2.450418 18 C 6.331652 5.873743 5.309207 4.374401 2.812933 19 C 5.818007 4.965111 4.518236 3.898678 2.437186 20 C 4.878557 3.906436 3.186191 2.687684 1.468868 21 C 5.475390 4.790892 2.598836 1.468529 1.585099 22 C 6.609709 6.175638 3.886449 2.620481 2.680351 23 C 8.506551 8.407118 6.088700 4.793843 4.887823 24 C 8.795543 8.379653 6.047583 4.835641 4.717454 25 C 10.194083 9.650814 7.331270 6.190360 5.944774 26 C 11.282931 10.868197 8.495770 7.333906 7.184835 27 C 12.573551 12.061096 9.705411 8.585061 8.351776 28 C 12.879493 12.170481 9.899571 8.852737 8.472475 29 C 11.946566 11.104244 8.927269 7.939524 7.458272 30 C 10.582907 9.801002 7.599477 6.570233 6.128392 31 C 14.275232 13.507058 11.260941 10.247768 9.827308 32 H 1.080222 3.136796 4.463226 4.872369 5.422572 33 H 3.150749 1.079561 2.876241 4.063159 4.429466 34 H 5.114282 5.456671 4.160445 2.759034 2.218836 35 H 7.388862 6.923103 6.350475 5.378575 3.808664 36 H 5.948081 4.887840 2.756672 2.177048 2.211844 37 H 9.280628 9.331237 7.031296 5.734904 5.865356 38 H 11.217268 10.980696 8.581514 7.387985 7.381968 39 H 13.426788 12.996841 10.610768 9.476783 9.301061 40 H 12.369685 11.384663 9.321315 8.419790 7.838569 41 H 9.905304 8.995733 6.904411 5.948983 5.399715 42 H 4.146004 2.666484 1.086265 2.176918 2.909636 43 H 3.904382 3.175248 1.092908 2.120222 3.563532 16 17 18 19 20 16 C 0.000000 17 C 1.346652 0.000000 18 C 2.412668 1.447898 0.000000 19 C 2.777405 2.384529 1.351618 0.000000 20 C 2.440046 2.729345 2.348782 1.337111 0.000000 21 C 2.639437 3.736337 4.063130 3.647060 2.644789 22 C 3.099938 4.140142 4.651148 4.587283 3.859701 23 C 4.749020 5.598127 6.322323 6.625538 6.125568 24 C 4.816356 5.541018 5.958182 6.140113 5.726270 25 C 6.051694 6.590580 6.814294 7.020254 6.768556 26 C 7.167277 7.706698 8.040122 8.342188 8.096237 27 C 8.355365 8.782949 8.981314 9.285636 9.141808 28 C 8.586475 8.895777 8.866657 9.092132 9.055712 29 C 7.689945 7.958341 7.780429 7.903532 7.898078 30 C 6.382066 6.755511 6.678082 6.777950 6.667327 31 C 9.942739 10.175648 10.060988 10.290361 10.328289 32 H 5.565080 6.211088 6.909982 6.552803 5.720091 33 H 5.519454 6.128396 6.022367 4.935609 3.927227 34 H 1.082042 2.111934 3.397447 3.859324 3.429718 35 H 3.308401 2.183995 1.088598 2.160289 3.326851 36 H 3.478514 4.389721 4.380112 3.703780 2.710568 37 H 5.578376 6.372539 7.184054 7.592917 7.136255 38 H 7.267380 7.897235 8.411222 8.766396 8.440122 39 H 9.239983 9.677566 9.947016 10.301804 10.149779 40 H 8.149545 8.314515 7.949946 7.997625 8.087893 41 H 5.790887 6.124841 5.892763 5.867838 5.777429 42 H 4.306610 5.248775 5.273359 4.272660 2.967532 43 H 4.679043 5.877243 6.294616 5.553846 4.221434 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423901 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588745 2.539757 1.475920 0.000000 26 C 6.093681 4.721360 3.029045 2.508473 1.400524 27 C 7.279202 5.973950 4.410347 3.779688 2.421918 28 C 7.450842 6.309428 5.209885 4.270528 2.794739 29 C 6.491331 5.521347 4.950598 3.765263 2.421938 30 C 5.131742 4.136489 3.768437 2.486132 1.399973 31 C 8.829004 7.727454 6.621140 5.705850 4.230074 32 H 6.300765 7.323046 9.049688 9.458544 10.885551 33 H 5.007806 6.460092 8.795731 8.607160 9.783326 34 H 2.958766 3.073030 4.309338 4.679930 6.007705 35 H 4.901632 5.297863 6.721058 6.270138 6.935988 36 H 1.085128 2.129155 4.479518 3.911477 4.949055 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288577 4.840791 2.737955 2.738087 2.162528 39 H 8.220291 6.865581 5.071769 4.653484 3.404588 40 H 6.952173 6.157070 5.889968 4.632744 3.404698 41 H 4.482503 3.743044 4.034689 2.678467 2.147336 42 H 2.758342 4.153783 6.486904 6.217218 7.368748 43 H 3.079323 4.114855 6.092310 6.150187 7.437990 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408132 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386045 0.000000 31 C 3.720100 2.453978 1.435336 2.454437 3.720808 32 H 11.916816 13.233458 13.607450 12.724212 11.350965 33 H 11.054304 12.178750 12.173392 11.038242 9.790346 34 H 6.978910 8.239967 8.644975 7.892814 6.566277 35 H 8.115303 8.935553 8.728680 7.652192 6.682469 36 H 6.252246 7.321419 7.322267 6.251598 4.964207 37 H 2.923185 4.253368 5.283254 5.303830 4.304288 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147582 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610640 9.731572 9.776924 8.708656 7.441610 43 H 8.506157 9.732164 10.013831 9.130655 7.814670 31 32 33 34 35 31 C 0.000000 32 H 15.015955 0.000000 33 H 13.462076 4.166288 0.000000 34 H 10.032653 5.508593 6.080780 0.000000 35 H 9.833069 7.931980 7.018270 4.190828 0.000000 36 H 8.640086 6.871133 4.871127 3.968227 5.152945 37 H 6.623099 9.745342 9.773894 5.012576 7.523139 38 H 4.583197 11.782322 11.260456 6.919316 8.556623 39 H 2.675308 14.049693 13.150977 9.044153 9.888573 40 H 2.676166 13.188674 11.224717 8.475799 7.744520 41 H 4.596527 10.717833 8.918586 6.129835 5.928089 42 H 11.084913 5.195147 2.573227 4.783071 6.261060 43 H 11.377287 4.811180 3.529875 4.756747 7.320708 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590242 2.280101 0.000000 39 H 8.311044 4.707122 2.454275 0.000000 40 H 6.582354 6.321495 4.956177 4.302434 0.000000 41 H 4.185636 4.775815 4.295743 4.955199 2.475998 42 H 2.492357 7.493159 8.823843 10.686762 8.987086 43 H 3.221972 6.970025 8.510250 10.583711 9.587270 41 42 43 41 H 0.000000 42 H 6.647862 0.000000 43 H 7.215503 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252933 0.0642913 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3142246123 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2800936432 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000026 0.000029 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2882. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2426 2271. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2882. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2253 2162. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001805 -0.000000212 0.000000147 2 9 -0.000000220 -0.000002478 -0.000000199 3 9 -0.000001733 0.000001053 0.000000045 4 8 0.000001461 0.000000278 0.000000129 5 1 0.000001640 0.000000753 0.000000283 6 7 0.000000315 0.000001911 0.000000046 7 7 0.000001279 0.000001594 0.000000277 8 7 0.000000291 0.000001743 -0.000000019 9 7 0.000000093 0.000000001 -0.000000020 10 7 -0.000001792 -0.000001458 -0.000000137 11 6 0.000001326 0.000001380 0.000000160 12 6 0.000000215 0.000002060 0.000000379 13 6 0.000000659 0.000001885 0.000000139 14 6 0.000000769 0.000001234 0.000000030 15 6 -0.000000337 -0.000000037 0.000000046 16 6 0.000000129 -0.000000831 -0.000000174 17 6 -0.000000379 -0.000001873 -0.000000065 18 6 -0.000001729 -0.000001303 -0.000000201 19 6 -0.000001478 -0.000000614 -0.000000098 20 6 -0.000000799 0.000000391 -0.000000247 21 6 -0.000000257 0.000000735 0.000000118 22 6 0.000000528 0.000000164 -0.000000022 23 6 0.000001222 -0.000000738 0.000000130 24 6 0.000000564 -0.000000552 -0.000000015 25 6 0.000000047 -0.000000745 -0.000000061 26 6 0.000000519 -0.000001093 0.000000073 27 6 0.000000093 -0.000001246 -0.000000075 28 6 -0.000000925 -0.000001038 -0.000000035 29 6 -0.000001425 -0.000000796 -0.000000105 30 6 -0.000000955 -0.000000419 -0.000000067 31 6 -0.000001206 -0.000001483 -0.000000523 32 1 0.000001670 0.000001123 0.000000201 33 1 -0.000000617 0.000002518 0.000000109 34 1 0.000000907 -0.000000990 -0.000000015 35 1 -0.000002049 -0.000001957 -0.000000210 36 1 -0.000000524 0.000001124 0.000000000 37 1 0.000001972 -0.000001080 0.000000056 38 1 0.000001323 -0.000001104 0.000000006 39 1 0.000000535 -0.000001502 -0.000000118 40 1 -0.000002180 -0.000000692 -0.000000227 41 1 -0.000001379 -0.000000307 -0.000000077 42 1 -0.000000277 0.000002140 0.000000125 43 1 0.000000901 0.000002461 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002518 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000082 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= 4.73D-11 DEPred=-2.62D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-9.11299893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43191 0.56809 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 -0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 -0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 0.00000 2.49634 R11 2.53306 -0.00000 -0.00000 0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 -0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 0.00000 0.00000 -0.00000 0.00000 2.04007 R18 2.86819 0.00000 -0.00000 0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97345 0.00000 -0.00000 -0.00000 -0.00000 2.97345 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79375 -0.00000 0.00000 0.00000 0.00000 2.79375 R24 2.77576 -0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 -0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 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0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 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=-3.105183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708044 5.250767 7.303186 2 9 0 -1.091580 8.017439 3.885095 3 9 0 3.926326 9.708395 4.030420 4 8 0 3.114439 5.636645 4.849346 5 1 0 3.289070 5.419099 3.912017 6 7 0 5.231334 7.470086 0.931307 7 7 0 4.367679 6.040606 2.442248 8 7 0 4.965569 7.083327 3.067009 9 7 0 2.060504 7.508360 8.471419 10 7 0 -0.517353 9.401907 15.385932 11 6 0 4.551029 6.321886 1.164625 12 6 0 5.469472 7.922567 2.151299 13 6 0 4.957400 7.164372 4.517670 14 6 0 3.556730 6.923840 5.050523 15 6 0 2.444206 8.031715 4.946877 16 6 0 1.085423 7.559535 4.605705 17 6 0 0.142491 8.435584 4.209616 18 6 0 0.383063 9.855002 4.363857 19 6 0 1.672024 10.260677 4.334241 20 6 0 2.684671 9.396689 4.460463 21 6 0 3.107270 7.546340 6.302345 22 6 0 2.326235 6.878740 7.363696 23 6 0 1.051666 5.472468 8.871401 24 6 0 1.337721 6.723961 9.342315 25 6 0 0.940408 7.282704 10.649330 26 6 0 0.404756 6.470878 11.657042 27 6 0 0.025974 7.010878 12.875450 28 6 0 0.185264 8.382409 13.105133 29 6 0 0.725887 9.203144 12.109357 30 6 0 1.099071 8.652047 10.893567 31 6 0 -0.203287 8.946349 14.366556 32 1 0 4.181119 5.675166 0.382450 33 1 0 5.988342 8.832260 2.413374 34 1 0 0.853052 6.506320 4.692634 35 1 0 -0.451594 10.488753 4.658397 36 1 0 3.749302 8.320845 6.709087 37 1 0 0.490819 4.681460 9.347155 38 1 0 0.289806 5.404130 11.500333 39 1 0 -0.386517 6.375176 13.650477 40 1 0 0.849864 10.264915 12.289510 41 1 0 1.518192 9.281365 10.117753 42 1 0 5.348591 8.135721 4.806499 43 1 0 5.602515 6.381468 4.924286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213033 0.000000 3 F 5.958374 5.297153 0.000000 4 O 2.854501 4.928341 4.231897 0.000000 5 H 3.745397 5.093347 4.337993 0.977961 0.000000 6 N 7.611819 7.000264 4.039502 4.815992 4.106528 7 N 5.596983 5.982740 4.021164 2.743705 1.926108 8 N 5.649331 6.183113 2.983148 2.948949 2.508853 9 N 2.566267 5.588306 5.295651 4.211118 5.163578 10 N 9.354953 11.598091 12.197863 11.763790 12.728013 11 C 6.849217 6.489598 4.480120 4.013790 3.155270 12 C 6.915836 6.786932 3.016882 4.248656 3.757877 13 C 4.688208 6.141501 2.787935 2.416705 2.489201 14 C 3.360253 4.915380 2.988471 1.375850 1.905802 15 C 3.718575 3.691796 2.418229 2.488993 2.934364 16 C 3.604784 2.338439 3.608224 2.806024 3.149401 17 C 4.707886 1.342792 3.996194 4.132286 4.369063 18 C 5.620872 2.404251 3.561936 5.048826 5.322243 19 C 5.823670 3.587667 2.340769 4.871095 5.121913 20 C 5.120893 4.061213 1.350483 3.804452 4.060457 21 C 2.868653 4.867789 3.241447 2.399624 3.204976 22 C 1.742446 5.007869 4.655961 2.913078 3.869327 23 C 1.714434 5.994466 7.045697 4.523153 5.440984 24 C 2.542733 6.111941 6.619966 4.952348 5.915958 25 C 3.989326 7.100963 7.655694 6.409036 7.374321 26 C 4.705666 8.064367 9.002685 7.374486 8.331321 27 C 6.080911 9.115293 10.036130 8.708931 9.670815 28 C 6.766730 9.315183 9.904757 9.180268 10.145353 29 C 6.299619 8.505737 8.704442 8.434029 9.385376 30 C 4.983011 7.370234 7.497468 7.048898 7.999380 31 C 8.197666 10.559970 11.156618 10.608428 11.573048 32 H 7.361576 6.749527 5.444222 4.592652 3.649544 33 H 7.420128 7.277032 2.763035 4.940165 4.602355 34 H 3.020332 2.591754 4.487407 2.427913 2.779495 35 H 6.252635 2.667390 4.491046 6.024616 6.344371 36 H 3.734309 5.612586 3.021902 3.326653 4.056543 37 H 2.446132 6.592938 8.083344 5.293964 6.157519 38 H 4.432941 8.168810 9.356846 7.229678 8.159555 39 H 6.777875 9.927579 11.056964 9.500633 10.452828 40 H 7.123313 8.913728 8.831020 9.050151 9.980684 41 H 4.919711 6.874186 6.560265 6.602128 7.520921 42 H 5.273518 6.506825 2.257972 3.352410 3.524452 43 H 4.701548 6.969019 3.831064 2.598250 2.702383 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179787 6.620292 6.150424 0.000000 10 N 15.675315 14.237304 13.681890 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408458 12 C 1.322811 2.200085 1.340435 7.192813 14.600891 13 C 3.609779 2.432693 1.452947 4.913499 12.373301 14 C 4.480025 2.870686 2.438154 3.779271 11.382427 15 C 4.920194 3.733287 3.284908 3.583787 10.937190 16 C 5.540557 4.214368 4.201178 3.987123 11.053348 17 C 6.129912 5.168339 5.137727 4.764607 11.237402 18 C 6.401246 5.841178 5.510296 5.019223 11.068070 19 C 5.660039 5.353054 4.748565 4.984216 11.299147 20 C 4.759436 4.262510 3.534947 4.476957 11.385027 21 C 5.776289 4.330845 3.759662 2.408743 9.954525 22 C 7.082720 5.393571 5.046728 1.301571 8.877422 23 C 9.192671 7.256220 7.183625 2.307075 7.767974 24 C 9.298493 7.566937 7.257402 1.377009 6.865712 25 C 10.624835 8.980267 8.586808 2.459437 5.389943 26 C 11.804052 10.040036 9.744987 3.737119 4.831753 27 C 13.037223 11.342113 10.982275 4.876708 3.509237 28 C 13.209739 11.690755 11.193877 5.074622 2.595205 29 C 12.175850 10.803577 10.209436 4.229430 3.510142 30 C 10.849850 9.430175 8.869369 2.845904 4.832852 31 C 14.567786 13.096801 12.564542 6.476511 1.159869 32 H 2.150799 2.100267 3.131316 8.560902 16.157621 33 H 2.150605 3.228113 2.128866 7.340336 14.523629 34 H 5.851989 4.199253 4.459640 4.091607 11.162843 35 H 7.436344 6.922623 6.593565 5.452753 10.782651 36 H 6.025193 4.877273 4.034289 2.572545 9.729371 37 H 10.053627 8.034617 8.076670 3.349953 7.730837 38 H 11.848679 9.954047 9.787922 4.091146 5.633081 39 H 13.947629 12.179438 11.880913 5.839063 3.491421 40 H 12.490682 11.277783 10.588488 4.862310 3.493120 41 H 10.072683 8.805422 8.150385 2.479528 5.649043 42 H 3.933692 3.307775 2.068832 4.963541 12.162932 43 H 4.155328 2.793120 2.085134 5.137887 12.490871 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056005 3.614075 1.517783 0.000000 15 C 4.654852 4.120608 2.693074 1.573480 0.000000 16 C 5.038177 5.037438 3.893085 2.590237 1.478391 17 C 5.759765 5.733811 4.989412 3.827469 2.450419 18 C 6.331661 5.873779 5.309210 4.374400 2.812934 19 C 5.818007 4.965139 4.518235 3.898674 2.437183 20 C 4.878549 3.906455 3.186190 2.687683 1.468869 21 C 5.475390 4.790901 2.598836 1.468530 1.585099 22 C 6.609710 6.175646 3.886448 2.620481 2.680352 23 C 8.506553 8.407126 6.088700 4.793843 4.887822 24 C 8.795545 8.379662 6.047581 4.835641 4.717457 25 C 10.194085 9.650823 7.331267 6.190361 5.944779 26 C 11.282933 10.868206 8.495771 7.333908 7.184837 27 C 12.573553 12.061105 9.705411 8.585062 8.351779 28 C 12.879495 12.170489 9.899567 8.852737 8.472482 29 C 11.946568 11.104251 8.927262 7.939524 7.458283 30 C 10.582909 9.801010 7.599470 6.570232 6.128403 31 C 14.275234 13.507067 11.260937 10.247768 9.827316 32 H 1.080222 3.136797 4.463227 4.872367 5.422563 33 H 3.150749 1.079561 2.876240 4.063171 4.429494 34 H 5.114282 5.456690 4.160446 2.759036 2.218837 35 H 7.388873 6.923140 6.350475 5.378571 3.808663 36 H 5.948080 4.887847 2.756672 2.177049 2.211845 37 H 9.280630 9.331244 7.031296 5.734904 5.865354 38 H 11.217270 10.980706 8.581519 7.387988 7.381966 39 H 13.426790 12.996851 10.610770 9.476784 9.301063 40 H 12.369687 11.384670 9.321305 8.419789 7.838582 41 H 9.905307 8.995740 6.904400 5.948981 5.399730 42 H 4.146003 2.666484 1.086265 2.176918 2.909636 43 H 3.904385 3.175239 1.092908 2.120222 3.563530 16 17 18 19 20 16 C 0.000000 17 C 1.346652 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777402 2.384527 1.351618 0.000000 20 C 2.440046 2.729346 2.348783 1.337110 0.000000 21 C 2.639436 3.736333 4.063122 3.647053 2.644789 22 C 3.099937 4.140136 4.651138 4.587275 3.859703 23 C 4.749016 5.598115 6.322308 6.625528 6.125568 24 C 4.816358 5.541012 5.958173 6.140108 5.726275 25 C 6.051699 6.590578 6.814287 7.020252 6.768564 26 C 7.167275 7.706685 8.040106 8.342180 8.096242 27 C 8.355365 8.782940 8.981301 9.285630 9.141814 28 C 8.586483 8.895779 8.866655 9.092134 9.055723 29 C 7.689961 7.958354 7.780437 7.903542 7.898093 30 C 6.382082 6.755523 6.678089 6.777959 6.667342 31 C 9.942748 10.175651 10.060986 10.290365 10.328301 32 H 5.565076 6.211090 6.909983 6.552795 5.720077 33 H 5.519489 6.128443 6.022420 4.935657 3.927263 34 H 1.082042 2.111934 3.397448 3.859321 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326851 36 H 3.478514 4.389716 4.380103 3.703772 2.710570 37 H 5.578371 6.372526 7.184038 7.592906 7.136255 38 H 7.267370 7.897213 8.411197 8.766382 8.440123 39 H 9.239979 9.677550 9.946997 10.301794 10.149783 40 H 8.149566 8.314536 7.949963 7.997642 8.087912 41 H 5.790911 6.124865 5.892783 5.867856 5.777448 42 H 4.306612 5.248778 5.273360 4.272659 2.967532 43 H 4.679044 5.877245 6.294617 5.553844 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864265 3.588745 2.539757 1.475920 0.000000 26 C 6.093683 4.721361 3.029044 2.508473 1.400524 27 C 7.279204 5.973951 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209885 4.270528 2.794738 29 C 6.491330 5.521346 4.950599 3.765263 2.421938 30 C 5.131741 4.136488 3.768438 2.486132 1.399973 31 C 8.829004 7.727454 6.621139 5.705849 4.230074 32 H 6.300763 7.323045 9.049688 9.458545 10.885551 33 H 5.007820 6.460105 8.795742 8.607172 9.783339 34 H 2.958768 3.073034 4.309338 4.679936 6.007714 35 H 4.901619 5.297846 6.721035 6.270119 6.935971 36 H 1.085128 2.129155 4.479519 3.911476 4.949054 37 H 4.931959 3.482944 1.080086 2.211126 2.943511 38 H 6.288580 4.840793 2.737953 2.738088 2.162528 39 H 8.220293 6.865582 5.071767 4.653484 3.404588 40 H 6.952171 6.157069 5.889970 4.632744 3.404698 41 H 4.482501 3.743043 4.034692 2.678467 2.147337 42 H 2.758342 4.153781 6.486903 6.217216 7.368744 43 H 3.079322 4.114853 6.092309 6.150183 7.437984 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916816 13.233458 13.607450 12.724213 11.350966 33 H 11.054318 12.178764 12.173405 11.038255 9.790358 34 H 6.978912 8.239971 8.644987 7.892833 6.566296 35 H 8.115275 8.935527 8.728667 7.652193 6.682469 36 H 6.252249 7.321421 7.322265 6.251592 4.964201 37 H 2.923183 4.253366 5.283255 5.303832 4.304291 38 H 1.084307 2.131241 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610641 9.731572 9.776919 8.708646 7.441600 43 H 8.506156 9.732162 10.013822 9.130641 7.814656 31 32 33 34 35 31 C 0.000000 32 H 15.015955 0.000000 33 H 13.462090 4.166288 0.000000 34 H 10.032665 5.508587 6.080807 0.000000 35 H 9.833058 7.931984 7.018324 4.190829 0.000000 36 H 8.640084 6.871130 4.871139 3.968229 5.152929 37 H 6.623099 9.745343 9.773905 5.012574 7.523114 38 H 4.583196 11.782322 11.260471 6.919309 8.556586 39 H 2.675308 14.049693 13.150991 9.044152 9.888542 40 H 2.676166 13.188675 11.224728 8.475823 7.744533 41 H 4.596527 10.717835 8.918598 6.129862 5.928103 42 H 11.084907 5.195145 2.573226 4.783072 6.261057 43 H 11.377277 4.811186 3.529861 4.756748 7.320705 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590248 2.280095 0.000000 39 H 8.311048 4.707119 2.454274 0.000000 40 H 6.582346 6.321498 4.956177 4.302434 0.000000 41 H 4.185624 4.775818 4.295743 4.955198 2.475998 42 H 2.492356 7.493159 8.823849 10.686764 8.987073 43 H 3.221971 6.970024 8.510256 10.583712 9.587251 41 42 43 41 H 0.000000 42 H 6.647847 0.000000 43 H 7.215483 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252932 0.0642913 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3141149221 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2799839559 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000014 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2785 1334. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 1953 1830. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001658 -0.000000305 0.000000128 2 9 -0.000000043 -0.000002473 -0.000000146 3 9 -0.000001564 0.000001063 0.000000047 4 8 0.000001455 0.000000460 0.000000179 5 1 0.000001709 0.000000679 0.000000132 6 7 0.000000347 0.000001891 -0.000000031 7 7 0.000001463 0.000001537 0.000000254 8 7 0.000000436 0.000001639 0.000000171 9 7 -0.000000048 0.000000081 0.000000144 10 7 -0.000001776 -0.000001455 -0.000000135 11 6 0.000001175 0.000001419 0.000000231 12 6 -0.000000013 0.000002118 0.000000354 13 6 0.000000530 0.000001861 0.000000017 14 6 0.000000824 0.000001064 0.000000081 15 6 -0.000000217 0.000000127 -0.000000123 16 6 0.000000114 -0.000000911 -0.000000084 17 6 -0.000000709 -0.000001510 -0.000000160 18 6 -0.000001594 -0.000001605 -0.000000169 19 6 -0.000001527 -0.000000435 -0.000000110 20 6 -0.000001076 0.000000371 -0.000000180 21 6 -0.000000021 0.000000631 0.000000153 22 6 0.000000497 0.000000008 -0.000000044 23 6 0.000001438 -0.000000650 0.000000044 24 6 0.000000482 -0.000000553 0.000000013 25 6 0.000000056 -0.000000668 -0.000000079 26 6 0.000000578 -0.000001027 -0.000000002 27 6 0.000000134 -0.000001150 -0.000000039 28 6 -0.000000935 -0.000001083 -0.000000013 29 6 -0.000001477 -0.000000827 -0.000000109 30 6 -0.000000984 -0.000000557 -0.000000099 31 6 -0.000001248 -0.000001471 -0.000000486 32 1 0.000001708 0.000001129 0.000000180 33 1 -0.000000654 0.000002590 0.000000114 34 1 0.000000880 -0.000001133 0.000000005 35 1 -0.000002022 -0.000001962 -0.000000289 36 1 -0.000000511 0.000001174 0.000000029 37 1 0.000001995 -0.000001065 0.000000045 38 1 0.000001378 -0.000001135 0.000000023 39 1 0.000000577 -0.000001501 -0.000000086 40 1 -0.000002229 -0.000000676 -0.000000228 41 1 -0.000001407 -0.000000297 -0.000000120 42 1 -0.000000299 0.000002188 0.000000147 43 1 0.000000918 0.000002418 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002590 RMS 0.000001009 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 0.000000054 Search for a local minimum. Step number 236 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -1.91D-11 DEPred=-3.11D-11 R= 6.15D-01 Trust test= 6.15D-01 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.22413140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685463D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97345 0.00000 0.00000 0.00000 0.00000 2.97345 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79375 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 -0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 -0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 -0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 -0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R44 2.71239 -0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27741 -0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 -0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87611 0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00737 -0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 -0.00000 0.00000 -0.00000 -0.00000 2.11505 A25 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A26 2.02658 0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 -0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07603 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A30 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A31 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 0.00000 0.00000 -0.00000 -0.00000 2.08256 A33 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A34 2.10833 0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 0.00000 0.00000 0.00000 0.00000 2.03796 A38 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 -0.00000 0.00000 -0.00000 -0.00000 2.16806 A40 2.12495 -0.00000 0.00000 -0.00000 -0.00000 2.12495 A41 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 0.00000 0.00000 -0.00000 -0.00000 2.11427 A43 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A44 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D41 2.44631 -0.00000 0.00000 0.00001 0.00001 2.44632 D42 -0.10411 -0.00000 0.00000 0.00000 0.00000 -0.10411 D43 0.07995 0.00000 0.00000 -0.00001 -0.00001 0.07994 D44 2.67474 0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 0.00000 0.00000 -0.00001 -0.00001 -2.39599 D46 0.19881 0.00000 0.00000 -0.00000 -0.00000 0.19880 D47 -2.88746 -0.00000 0.00000 -0.00000 -0.00000 -2.88747 D48 0.27082 0.00000 0.00000 -0.00000 -0.00000 0.27081 D49 -0.26607 -0.00000 0.00000 -0.00000 -0.00000 -0.26607 D50 2.89221 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29322 -0.00000 0.00000 -0.00000 -0.00000 2.29322 D52 -0.83169 -0.00000 0.00000 -0.00000 -0.00000 -0.83169 D53 0.04285 0.00000 0.00000 0.00000 0.00000 0.04285 D54 3.07867 0.00000 0.00000 0.00000 0.00000 3.07867 D55 -2.52966 -0.00000 0.00000 -0.00000 -0.00000 -2.52966 D56 0.50616 0.00000 0.00000 0.00000 0.00000 0.50616 D57 1.20079 0.00000 0.00000 0.00000 0.00000 1.20079 D58 -2.04657 0.00000 0.00000 0.00000 0.00000 -2.04657 D59 -0.22921 0.00000 0.00000 0.00000 0.00000 -0.22921 D60 -2.56899 0.00000 0.00000 0.00000 0.00000 -2.56899 D61 2.28200 0.00000 0.00000 -0.00000 -0.00000 2.28200 D62 -0.05778 0.00000 0.00000 -0.00000 -0.00000 -0.05778 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02779 -0.00000 0.00000 -0.00000 -0.00000 -0.02779 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 -0.00000 0.00000 -0.00000 -0.00000 0.47430 D69 0.48987 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00000 -0.00000 -2.47650 D71 -0.25570 -0.00000 0.00000 0.00000 0.00000 -0.25569 D72 2.69896 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78066 0.00000 0.00000 0.00000 0.00000 2.78066 D74 -0.25187 -0.00000 0.00000 -0.00000 -0.00000 -0.25187 D75 -0.06327 0.00000 0.00000 0.00004 0.00004 -0.06323 D76 3.06192 0.00000 0.00000 0.00003 0.00003 3.06196 D77 1.27093 0.00000 0.00000 0.00003 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0.00000 0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.018387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708086 5.250746 7.303198 2 9 0 -1.091577 8.017492 3.885166 3 9 0 3.926352 9.708389 4.030427 4 8 0 3.114431 5.636641 4.849333 5 1 0 3.289058 5.419096 3.912004 6 7 0 5.231299 7.470083 0.931288 7 7 0 4.367665 6.040594 2.442232 8 7 0 4.965560 7.083313 3.066990 9 7 0 2.060517 7.508352 8.471417 10 7 0 -0.517421 9.401924 15.385892 11 6 0 4.550999 6.321881 1.164608 12 6 0 5.469450 7.922559 2.151279 13 6 0 4.957405 7.164351 4.517652 14 6 0 3.556738 6.923829 5.050517 15 6 0 2.444225 8.031718 4.946892 16 6 0 1.085432 7.559557 4.605737 17 6 0 0.142504 8.435620 4.209671 18 6 0 0.383095 9.855034 4.363920 19 6 0 1.672061 10.260695 4.334287 20 6 0 2.684700 9.396693 4.460486 21 6 0 3.107299 7.546324 6.302349 22 6 0 2.326261 6.878726 7.363700 23 6 0 1.051699 5.472452 8.871409 24 6 0 1.337738 6.723952 9.342314 25 6 0 0.940408 7.282701 10.649321 26 6 0 0.404800 6.470868 11.657051 27 6 0 0.026001 7.010873 12.875452 28 6 0 0.185229 8.382416 13.105109 29 6 0 0.725808 9.203158 12.109314 30 6 0 1.099011 8.652055 10.893532 31 6 0 -0.203341 8.946362 14.366523 32 1 0 4.181082 5.675163 0.382433 33 1 0 5.988321 8.832252 2.413353 34 1 0 0.853051 6.506344 4.692661 35 1 0 -0.451550 10.488793 4.658476 36 1 0 3.749345 8.320817 6.709091 37 1 0 0.490854 4.681444 9.347165 38 1 0 0.289901 5.404112 11.500364 39 1 0 -0.386456 6.375167 13.650494 40 1 0 0.849737 10.264938 12.289447 41 1 0 1.518099 9.281378 10.117704 42 1 0 5.348607 8.135695 4.806482 43 1 0 5.602518 6.381440 4.924258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213055 0.000000 3 F 5.958381 5.297154 0.000000 4 O 2.854500 4.928344 4.231898 0.000000 5 H 3.745398 5.093362 4.337995 0.977961 0.000000 6 N 7.611815 7.000272 4.039501 4.815986 4.106521 7 N 5.596982 5.982768 4.021175 2.743704 1.926106 8 N 5.649326 6.183123 2.983151 2.948946 2.508849 9 N 2.566267 5.588257 5.295648 4.211120 5.163579 10 N 9.354951 11.597974 12.197853 11.763791 12.728013 11 C 6.849216 6.489622 4.480127 4.013786 3.155265 12 C 6.915830 6.786932 3.016876 4.248651 3.757870 13 C 4.688200 6.141504 2.787936 2.416706 2.489198 14 C 3.360251 4.915381 2.988474 1.375850 1.905803 15 C 3.718586 3.691796 2.418229 2.488994 2.934370 16 C 3.604802 2.338439 3.608224 2.806026 3.149413 17 C 4.707906 1.342792 3.996195 4.132288 4.369076 18 C 5.620891 2.404251 3.561936 5.048828 5.322254 19 C 5.823686 3.587668 2.340769 4.871097 5.121921 20 C 5.120904 4.061213 1.350483 3.804453 4.060462 21 C 2.868653 4.867785 3.241451 2.399624 3.204978 22 C 1.742446 5.007855 4.655963 2.913079 3.869329 23 C 1.714434 5.994454 7.045700 4.523153 5.440985 24 C 2.542733 6.111896 6.619964 4.952349 5.915959 25 C 3.989325 7.100893 7.655689 6.409037 7.374322 26 C 4.705666 8.064328 9.002681 7.374487 8.331322 27 C 6.080911 9.115234 10.036124 8.708932 9.670817 28 C 6.766729 9.315082 9.904749 9.180269 10.145354 29 C 6.299617 8.505604 8.704432 8.434031 9.385375 30 C 4.983009 7.370111 7.497460 7.048899 7.999379 31 C 8.197664 10.559858 11.156609 10.608429 11.573048 32 H 7.361577 6.749561 5.444232 4.592649 3.649540 33 H 7.420119 7.277020 2.763017 4.940159 4.602348 34 H 3.020349 2.591755 4.487407 2.427914 2.779507 35 H 6.252656 2.667390 4.491046 6.024618 6.344382 36 H 3.734305 5.612582 3.021908 3.326653 4.056544 37 H 2.446132 6.592931 8.083348 5.293963 6.157520 38 H 4.432942 8.168811 9.356843 7.229678 8.159557 39 H 6.777875 9.927540 11.056959 9.500634 10.452830 40 H 7.123311 8.913565 8.831008 9.050153 9.980682 41 H 4.919709 6.874034 6.560256 6.602130 7.520919 42 H 5.273511 6.506825 2.257972 3.352410 3.524450 43 H 4.701533 6.969023 3.831065 2.598252 2.702380 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179784 6.620297 6.150428 0.000000 10 N 15.675311 14.237309 13.681900 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408454 12 C 1.322811 2.200085 1.340435 7.192812 14.600895 13 C 3.609779 2.432693 1.452946 4.913507 12.373322 14 C 4.480022 2.870690 2.438154 3.779272 11.382430 15 C 4.920192 3.733299 3.284910 3.583772 10.937163 16 C 5.540559 4.214387 4.201183 3.987091 11.053289 17 C 6.129918 5.168364 5.137736 4.764565 11.237311 18 C 6.401252 5.841202 5.510303 5.019182 11.067977 19 C 5.660043 5.353075 4.748572 4.984189 11.299084 20 C 4.759436 4.262526 3.534952 4.476941 11.384995 21 C 5.776287 4.330849 3.759662 2.408744 9.954526 22 C 7.082717 5.393575 5.046729 1.301571 8.877422 23 C 9.192666 7.256221 7.183624 2.307075 7.767972 24 C 9.298489 7.566940 7.257404 1.377009 6.865711 25 C 10.624831 8.980270 8.586812 2.459437 5.389942 26 C 11.804047 10.040037 9.744987 3.737116 4.831753 27 C 13.037218 11.342115 10.982277 4.876706 3.509237 28 C 13.209735 11.690760 11.193885 5.074622 2.595205 29 C 12.175848 10.803583 10.209449 4.229433 3.510141 30 C 10.849847 9.430181 8.869380 2.845908 4.832852 31 C 14.567782 13.096806 12.564551 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560902 16.157613 33 H 2.150605 3.228113 2.128866 7.340333 14.523635 34 H 5.851989 4.199270 4.459644 4.091576 11.162785 35 H 7.436350 6.922648 6.593572 5.452708 10.782536 36 H 6.025193 4.877277 4.034290 2.572553 9.729386 37 H 10.053622 8.034617 8.076668 3.349953 7.730833 38 H 11.848671 9.954046 9.787915 4.091140 5.633081 39 H 13.947624 12.179439 11.880912 5.839060 3.491420 40 H 12.490680 11.277790 10.588505 4.862315 3.493120 41 H 10.072680 8.805429 8.150401 2.479536 5.649043 42 H 3.933692 3.307775 2.068832 4.963552 12.162958 43 H 4.155329 2.793115 2.085134 5.137902 12.490907 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056006 3.614072 1.517783 0.000000 15 C 4.654859 4.120601 2.693074 1.573481 0.000000 16 C 5.038191 5.037435 3.893086 2.590237 1.478391 17 C 5.759786 5.733809 4.989414 3.827470 2.450419 18 C 6.331681 5.873776 5.309211 4.374401 2.812933 19 C 5.818024 4.965136 4.518236 3.898675 2.437183 20 C 4.878561 3.906449 3.186191 2.687684 1.468869 21 C 5.475392 4.790898 2.598835 1.468530 1.585099 22 C 6.609711 6.175643 3.886450 2.620481 2.680349 23 C 8.506551 8.407122 6.088699 4.793842 4.887822 24 C 8.795543 8.379659 6.047587 4.835642 4.717446 25 C 10.194083 9.650822 7.331278 6.190362 5.944762 26 C 11.282931 10.868201 8.495773 7.333906 7.184827 27 C 12.573551 12.061103 9.705417 8.585062 8.351766 28 C 12.879492 12.170491 9.899584 8.852739 8.472458 29 C 11.946565 11.104258 8.927288 7.939529 7.458251 30 C 10.582906 9.801015 7.599494 6.570237 6.128372 31 C 14.275231 13.507070 11.260956 10.247771 9.827290 32 H 1.080222 3.136797 4.463227 4.872369 5.422574 33 H 3.150749 1.079561 2.876240 4.063165 4.429480 34 H 5.114294 5.456687 4.160448 2.759035 2.218837 35 H 7.388894 6.923138 6.350475 5.378571 3.808663 36 H 5.948083 4.887845 2.756670 2.177049 2.211846 37 H 9.280628 9.331239 7.031295 5.734903 5.865356 38 H 11.217268 10.980696 8.581509 7.387982 7.381965 39 H 13.426788 12.996846 10.610771 9.476782 9.301053 40 H 12.369684 11.384680 9.321340 8.419796 7.838544 41 H 9.905303 8.995749 6.904434 5.948989 5.399690 42 H 4.146004 2.666483 1.086265 2.176918 2.909633 43 H 3.904383 3.175243 1.092908 2.120222 3.563529 16 17 18 19 20 16 C 0.000000 17 C 1.346652 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777403 2.384527 1.351618 0.000000 20 C 2.440046 2.729346 2.348783 1.337110 0.000000 21 C 2.639434 3.736330 4.063119 3.647052 2.644790 22 C 3.099927 4.140123 4.651127 4.587269 3.859701 23 C 4.749010 5.598107 6.322302 6.625526 6.125569 24 C 4.816332 5.540976 5.958139 6.140086 5.726263 25 C 6.051660 6.590521 6.814232 7.020215 6.768545 26 C 7.167254 7.706654 8.040075 8.342159 8.096230 27 C 8.355335 8.782894 8.981255 9.285599 9.141797 28 C 8.586430 8.895699 8.866574 9.092080 9.055695 29 C 7.689890 7.958248 7.780329 7.903469 7.898055 30 C 6.382014 6.755423 6.677988 6.777891 6.667306 31 C 9.942691 10.175564 10.060898 10.290305 10.328269 32 H 5.565095 6.211118 6.910011 6.552819 5.720093 33 H 5.519476 6.128430 6.022404 4.935640 3.927246 34 H 1.082042 2.111934 3.397448 3.859321 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326852 36 H 3.478512 4.389713 4.380101 3.703772 2.710572 37 H 5.578368 6.372522 7.184036 7.592907 7.136257 38 H 7.267371 7.897212 8.411196 8.766380 8.440120 39 H 9.239959 9.677520 9.946966 10.301773 10.149771 40 H 8.149481 8.314407 7.949827 7.997550 8.087865 41 H 5.790824 6.124738 5.892652 5.867766 5.777401 42 H 4.306611 5.248776 5.273357 4.272656 2.967530 43 H 4.679046 5.877248 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093680 4.721358 3.029046 2.508472 1.400524 27 C 7.279202 5.973949 4.410347 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270527 2.794738 29 C 6.491335 5.521348 4.950596 3.765263 2.421938 30 C 5.131746 4.136491 3.768435 2.486132 1.399973 31 C 8.829006 7.727453 6.621137 5.705849 4.230073 32 H 6.300767 7.323047 9.049687 9.458542 10.885547 33 H 5.007813 6.460099 8.795736 8.607169 9.783338 34 H 2.958764 3.073022 4.309330 4.679908 6.007675 35 H 4.901617 5.297835 6.721029 6.270080 6.935906 36 H 1.085128 2.129156 4.479519 3.911481 4.949063 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288573 4.840788 2.737957 2.738086 2.162528 39 H 8.220289 6.865579 5.071769 4.653483 3.404588 40 H 6.952178 6.157072 5.889966 4.632744 3.404698 41 H 4.482510 3.743047 4.034687 2.678467 2.147337 42 H 2.758341 4.153783 6.486904 6.217224 7.368758 43 H 3.079319 4.114854 6.092307 6.150193 7.438003 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408064 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916814 13.233455 13.607444 12.724205 11.350958 33 H 11.054311 12.178760 12.173409 11.038264 9.790366 34 H 6.978891 8.239941 8.644935 7.892764 6.566230 35 H 8.115239 8.935472 8.728569 7.652059 6.682347 36 H 6.252247 7.321423 7.322278 6.251616 4.964225 37 H 2.923186 4.253367 5.283251 5.303825 4.304284 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157154 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610644 9.731580 9.776940 8.708680 7.441631 43 H 8.506161 9.732174 10.013852 9.130685 7.814698 31 32 33 34 35 31 C 0.000000 32 H 15.015947 0.000000 33 H 13.462094 4.166288 0.000000 34 H 10.032610 5.508604 6.080797 0.000000 35 H 9.832949 7.932014 7.018308 4.190829 0.000000 36 H 8.640098 6.871134 4.871134 3.968226 5.152927 37 H 6.623095 9.745341 9.773899 5.012569 7.523113 38 H 4.583196 11.782323 11.260457 6.919311 8.556585 39 H 2.675307 14.049692 13.150984 9.044133 9.888505 40 H 2.676166 13.188664 11.224744 8.475741 7.744364 41 H 4.596527 10.717824 8.918611 6.129779 5.927945 42 H 11.084931 5.195146 2.573226 4.783071 6.261054 43 H 11.377310 4.811183 3.529868 4.756750 7.320705 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590236 2.280108 0.000000 39 H 8.311045 4.707123 2.454275 0.000000 40 H 6.582378 6.321489 4.956177 4.302433 0.000000 41 H 4.185663 4.775809 4.295743 4.955198 2.475998 42 H 2.492355 7.493159 8.823837 10.686765 8.987117 43 H 3.221966 6.970021 8.510242 10.583715 9.587309 41 42 43 41 H 0.000000 42 H 6.647892 0.000000 43 H 7.215538 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252946 0.0642915 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3151109916 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2809800006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000010 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2359 1840. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001701 -0.000000255 0.000000046 2 9 -0.000000282 -0.000002522 -0.000000194 3 9 -0.000001436 0.000001105 -0.000000030 4 8 0.000001478 0.000000386 0.000000157 5 1 0.000001646 0.000000709 0.000000206 6 7 0.000000461 0.000001862 0.000000228 7 7 0.000001128 0.000001426 0.000000292 8 7 0.000000592 0.000001783 -0.000000006 9 7 0.000000073 -0.000000029 -0.000000023 10 7 -0.000001757 -0.000001507 -0.000000245 11 6 0.000001313 0.000001498 0.000000082 12 6 0.000000005 0.000002190 0.000000153 13 6 0.000000464 0.000001819 0.000000227 14 6 0.000000813 0.000001375 0.000000128 15 6 -0.000000502 -0.000000307 -0.000000017 16 6 0.000000292 -0.000000914 -0.000000072 17 6 -0.000000271 -0.000001562 -0.000000118 18 6 -0.000001646 -0.000001433 -0.000000244 19 6 -0.000001880 -0.000000372 -0.000000188 20 6 -0.000000955 0.000000219 0.000000032 21 6 -0.000000235 0.000000637 0.000000073 22 6 0.000000588 0.000000166 0.000000076 23 6 0.000001294 -0.000000781 0.000000104 24 6 0.000000617 -0.000000395 -0.000000078 25 6 0.000000012 -0.000000750 -0.000000038 26 6 0.000000530 -0.000001091 0.000000047 27 6 0.000000101 -0.000001310 -0.000000143 28 6 -0.000000909 -0.000001031 -0.000000086 29 6 -0.000001410 -0.000000790 -0.000000138 30 6 -0.000000935 -0.000000441 -0.000000101 31 6 -0.000001296 -0.000001348 -0.000000202 32 1 0.000001690 0.000001133 0.000000218 33 1 -0.000000670 0.000002453 0.000000087 34 1 0.000000905 -0.000000929 -0.000000025 35 1 -0.000001941 -0.000002016 -0.000000235 36 1 -0.000000564 0.000001153 -0.000000016 37 1 0.000001985 -0.000001103 0.000000063 38 1 0.000001321 -0.000001090 0.000000002 39 1 0.000000507 -0.000001507 -0.000000077 40 1 -0.000002164 -0.000000687 -0.000000203 41 1 -0.000001353 -0.000000319 -0.000000098 42 1 -0.000000269 0.000002186 0.000000129 43 1 0.000000962 0.000002389 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002522 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000061 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= -2.77D-11 DEPred=-2.02D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-7.21549102D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36813 0.63187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 0.00000 2.53751 R4 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 -0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 -0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 -0.00000 0.00000 -0.00000 2.04007 R18 2.86819 0.00000 -0.00000 0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97345 -0.00000 -0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 -0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 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0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.790702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708069 5.250756 7.303192 2 9 0 -1.091583 8.017466 3.885145 3 9 0 3.926334 9.708390 4.030412 4 8 0 3.114437 5.636642 4.849340 5 1 0 3.289061 5.419098 3.912009 6 7 0 5.231324 7.470083 0.931296 7 7 0 4.367666 6.040605 2.442237 8 7 0 4.965565 7.083320 3.066997 9 7 0 2.060513 7.508356 8.471418 10 7 0 -0.517394 9.401918 15.385907 11 6 0 4.551012 6.321887 1.164614 12 6 0 5.469470 7.922559 2.151287 13 6 0 4.957403 7.164362 4.517659 14 6 0 3.556734 6.923834 5.050519 15 6 0 2.444216 8.031715 4.946884 16 6 0 1.085427 7.559544 4.605724 17 6 0 0.142494 8.435602 4.209654 18 6 0 0.383077 9.855017 4.363901 19 6 0 1.672040 10.260684 4.334270 20 6 0 2.684684 9.396689 4.460473 21 6 0 3.107286 7.546332 6.302346 22 6 0 2.326251 6.878732 7.363698 23 6 0 1.051686 5.472460 8.871405 24 6 0 1.337732 6.723957 9.342314 25 6 0 0.940409 7.282703 10.649325 26 6 0 0.404777 6.470874 11.657045 27 6 0 0.025985 7.010877 12.875448 28 6 0 0.185244 8.382414 13.105118 29 6 0 0.725846 9.203151 12.109333 30 6 0 1.099042 8.652052 10.893548 31 6 0 -0.203320 8.946357 14.366536 32 1 0 4.181095 5.675170 0.382438 33 1 0 5.988347 8.832248 2.413363 34 1 0 0.853052 6.506330 4.692649 35 1 0 -0.451572 10.488771 4.658456 36 1 0 3.749324 8.320832 6.709088 37 1 0 0.490840 4.681452 9.347160 38 1 0 0.289853 5.404122 11.500347 39 1 0 -0.386490 6.375173 13.650482 40 1 0 0.849799 10.264927 12.289476 41 1 0 1.518148 9.281372 10.117728 42 1 0 5.348599 8.135709 4.806488 43 1 0 5.602518 6.381455 4.924270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213039 0.000000 3 F 5.958380 5.297152 0.000000 4 O 2.854500 4.928346 4.231897 0.000000 5 H 3.745397 5.093356 4.337990 0.977961 0.000000 6 N 7.611820 7.000286 4.039497 4.815993 4.106528 7 N 5.596981 5.982755 4.021158 2.743704 1.926107 8 N 5.649329 6.183124 2.983145 2.948949 2.508853 9 N 2.566267 5.588273 5.295656 4.211119 5.163578 10 N 9.354952 11.598014 12.197865 11.763790 12.728012 11 C 6.849218 6.489619 4.480114 4.013790 3.155270 12 C 6.915836 6.786949 3.016880 4.248657 3.757877 13 C 4.688204 6.141505 2.787936 2.416706 2.489201 14 C 3.360252 4.915382 2.988473 1.375850 1.905802 15 C 3.718580 3.691797 2.418229 2.488993 2.934364 16 C 3.604792 2.338439 3.608223 2.806026 3.149405 17 C 4.707892 1.342792 3.996193 4.132289 4.369069 18 C 5.620877 2.404251 3.561936 5.048828 5.322248 19 C 5.823674 3.587667 2.340769 4.871096 5.121915 20 C 5.120898 4.061213 1.350483 3.804453 4.060457 21 C 2.868653 4.867784 3.241453 2.399624 3.204977 22 C 1.742446 5.007857 4.655966 2.913078 3.869327 23 C 1.714434 5.994451 7.045702 4.523152 5.440984 24 C 2.542733 6.111908 6.619970 4.952348 5.915957 25 C 3.989325 7.100915 7.655698 6.409036 7.374321 26 C 4.705666 8.064333 9.002689 7.374486 8.331321 27 C 6.080911 9.115247 10.036133 8.708931 9.670815 28 C 6.766730 9.315116 9.904760 9.180268 10.145352 29 C 6.299618 8.505655 8.704445 8.434030 9.385374 30 C 4.983010 7.370159 7.497471 7.048899 7.999378 31 C 8.197665 10.559896 11.156621 10.608428 11.573046 32 H 7.361577 6.749550 5.444214 4.592652 3.649544 33 H 7.420128 7.277047 2.763036 4.940166 4.602356 34 H 3.020341 2.591755 4.487405 2.427915 2.779499 35 H 6.252638 2.667391 4.491046 6.024617 6.344376 36 H 3.734307 5.612581 3.021912 3.326653 4.056544 37 H 2.446132 6.592925 8.083350 5.293963 6.157518 38 H 4.432941 8.168796 9.356850 7.229678 8.159555 39 H 6.777875 9.927542 11.056968 9.500633 10.452828 40 H 7.123312 8.913632 8.831022 9.050152 9.980682 41 H 4.919710 6.874099 6.560268 6.602129 7.520919 42 H 5.273514 6.506827 2.257976 3.352411 3.524452 43 H 4.701540 6.969023 3.831066 2.598251 2.702385 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179789 6.620292 6.150426 0.000000 10 N 15.675316 14.237304 13.681896 7.618487 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408456 12 C 1.322811 2.200085 1.340435 7.192816 14.600897 13 C 3.609779 2.432693 1.452947 4.913503 12.373313 14 C 4.480026 2.870686 2.438154 3.779272 11.382429 15 C 4.920198 3.733287 3.284908 3.583779 10.937175 16 C 5.540567 4.214373 4.201183 3.987104 11.053313 17 C 6.129930 5.168350 5.137736 4.764579 11.237342 18 C 6.401264 5.841188 5.510304 5.019193 11.068006 19 C 5.660052 5.353060 4.748571 4.984197 11.299106 20 C 4.759441 4.262511 3.534949 4.476949 11.385010 21 C 5.776291 4.330845 3.759663 2.408744 9.954526 22 C 7.082722 5.393571 5.046729 1.301571 8.877422 23 C 9.192672 7.256219 7.183625 2.307075 7.767972 24 C 9.298494 7.566937 7.257404 1.377009 6.865711 25 C 10.624836 8.980266 8.586811 2.459437 5.389942 26 C 11.804053 10.040035 9.744988 3.737118 4.831753 27 C 13.037224 11.342113 10.982277 4.876707 3.509237 28 C 13.209740 11.690755 11.193882 5.074622 2.595205 29 C 12.175852 10.803578 10.209443 4.229432 3.510141 30 C 10.849852 9.430176 8.869375 2.845906 4.832852 31 C 14.567787 13.096801 12.564547 6.476511 1.159869 32 H 2.150799 2.100267 3.131316 8.560901 16.157615 33 H 2.150605 3.228113 2.128866 7.340341 14.523639 34 H 5.851996 4.199257 4.459644 4.091591 11.162810 35 H 7.436364 6.922634 6.593573 5.452717 10.782569 36 H 6.025195 4.877273 4.034290 2.572549 9.729380 37 H 10.053628 8.034616 8.076669 3.349953 7.730834 38 H 11.848678 9.954046 9.787920 4.091143 5.633081 39 H 13.947630 12.179438 11.880914 5.839061 3.491421 40 H 12.490684 11.277784 10.588497 4.862313 3.493120 41 H 10.072685 8.805423 8.150393 2.479532 5.649042 42 H 3.933691 3.307775 2.068832 4.963547 12.162947 43 H 4.155327 2.793121 2.085135 5.137894 12.490891 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056005 3.614077 1.517783 0.000000 15 C 4.654854 4.120611 2.693073 1.573479 0.000000 16 C 5.038185 5.037447 3.893087 2.590237 1.478392 17 C 5.759781 5.733825 4.989415 3.827471 2.450419 18 C 6.331676 5.873793 5.309211 4.374400 2.812933 19 C 5.818017 4.965150 4.518236 3.898673 2.437182 20 C 4.878552 3.906460 3.186190 2.687683 1.468869 21 C 5.475391 4.790903 2.598835 1.468530 1.585099 22 C 6.609711 6.175648 3.886449 2.620482 2.680350 23 C 8.506553 8.407127 6.088700 4.793843 4.887821 24 C 8.795544 8.379664 6.047584 4.835642 4.717451 25 C 10.194084 9.650826 7.331273 6.190362 5.944770 26 C 11.282932 10.868207 8.495773 7.333907 7.184831 27 C 12.573552 12.061108 9.705415 8.585062 8.351772 28 C 12.879493 12.170494 9.899576 8.852739 8.472470 29 C 11.946566 11.104258 8.927276 7.939526 7.458267 30 C 10.582907 9.801016 7.599482 6.570235 6.128387 31 C 14.275232 13.507072 11.260947 10.247770 9.827302 32 H 1.080222 3.136797 4.463227 4.872367 5.422565 33 H 3.150749 1.079561 2.876239 4.063173 4.429497 34 H 5.114289 5.456697 4.160448 2.759036 2.218837 35 H 7.388890 6.923155 6.350475 5.378569 3.808662 36 H 5.948081 4.887849 2.756671 2.177050 2.211845 37 H 9.280630 9.331245 7.031295 5.734904 5.865354 38 H 11.217270 10.980705 8.581515 7.387985 7.381965 39 H 13.426789 12.996852 10.610772 9.476784 9.301057 40 H 12.369685 11.384679 9.321323 8.419793 7.838563 41 H 9.905304 8.995748 6.904417 5.948985 5.399710 42 H 4.146003 2.666483 1.086265 2.176918 2.909634 43 H 3.904386 3.175238 1.092908 2.120222 3.563529 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777402 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639435 3.736329 4.063116 3.647049 2.644790 22 C 3.099931 4.140125 4.651126 4.587268 3.859702 23 C 4.749010 5.598104 6.322297 6.625521 6.125568 24 C 4.816342 5.540986 5.958145 6.140091 5.726269 25 C 6.051676 6.590539 6.814247 7.020226 6.768554 26 C 7.167260 7.706659 8.040077 8.342161 8.096235 27 C 8.355345 8.782905 8.981263 9.285606 9.141805 28 C 8.586452 8.895727 8.866599 9.092098 9.055709 29 C 7.689922 7.958289 7.780369 7.903497 7.898074 30 C 6.382044 6.755463 6.678025 6.777917 6.667324 31 C 9.942714 10.175594 10.060926 10.290325 10.328284 32 H 5.565085 6.211107 6.910000 6.552806 5.720080 33 H 5.519497 6.128457 6.022434 4.935668 3.927269 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326852 36 H 3.478512 4.389711 4.380096 3.703768 2.710571 37 H 5.578366 6.372516 7.184028 7.592901 7.136255 38 H 7.267366 7.897202 8.411184 8.766373 8.440121 39 H 9.239964 9.677522 9.946966 10.301775 10.149776 40 H 8.149519 8.314460 7.949880 7.997588 8.087888 41 H 5.790865 6.124793 5.892705 5.867804 5.777425 42 H 4.306612 5.248778 5.273359 4.272657 2.967531 43 H 4.679046 5.877248 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093682 4.721360 3.029045 2.508473 1.400524 27 C 7.279203 5.973950 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491333 5.521347 4.950597 3.765263 2.421938 30 C 5.131744 4.136490 3.768436 2.486132 1.399973 31 C 8.829005 7.727454 6.621138 5.705849 4.230073 32 H 6.300764 7.323045 9.049688 9.458543 10.885548 33 H 5.007823 6.460108 8.795744 8.607176 9.783345 34 H 2.958767 3.073028 4.309333 4.679921 6.007693 35 H 4.901611 5.297831 6.721020 6.270085 6.935921 36 H 1.085128 2.129156 4.479519 3.911479 4.949059 37 H 4.931959 3.482944 1.080086 2.211125 2.943510 38 H 6.288577 4.840791 2.737955 2.738087 2.162528 39 H 8.220291 6.865580 5.071767 4.653483 3.404588 40 H 6.952175 6.157071 5.889968 4.632744 3.404698 41 H 4.482505 3.743045 4.034689 2.678468 2.147337 42 H 2.758341 4.153782 6.486903 6.217220 7.368752 43 H 3.079320 4.114853 6.092308 6.150188 7.437994 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787980 2.408065 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916815 13.233456 13.607446 12.724207 11.350960 33 H 11.054320 12.178768 12.173413 11.038266 9.790369 34 H 6.978899 8.239953 8.644959 7.892797 6.566261 35 H 8.115238 8.935479 8.728596 7.652105 6.682389 36 H 6.252249 7.321424 7.322272 6.251605 4.964213 37 H 2.923184 4.253367 5.283253 5.303828 4.304287 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871907 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392530 2.144843 1.083324 42 H 8.610644 9.731577 9.776931 8.708664 7.441616 43 H 8.506160 9.732169 10.013839 9.130664 7.814677 31 32 33 34 35 31 C 0.000000 32 H 15.015949 0.000000 33 H 13.462099 4.166288 0.000000 34 H 10.032634 5.508594 6.080814 0.000000 35 H 9.832980 7.932003 7.018338 4.190829 0.000000 36 H 8.640092 6.871131 4.871141 3.968229 5.152920 37 H 6.623096 9.745343 9.773906 5.012570 7.523101 38 H 4.583196 11.782323 11.260469 6.919307 8.556567 39 H 2.675307 14.049692 13.150993 9.044139 9.888502 40 H 2.676166 13.188668 11.224743 8.475781 7.744427 41 H 4.596527 10.717828 8.918611 6.129820 5.928006 42 H 11.084921 5.195145 2.573226 4.783072 6.261054 43 H 11.377295 4.811187 3.529859 4.756750 7.320704 36 37 38 39 40 36 H 0.000000 37 H 5.551778 0.000000 38 H 6.590243 2.280101 0.000000 39 H 8.311048 4.707120 2.454274 0.000000 40 H 6.582362 6.321493 4.956177 4.302434 0.000000 41 H 4.185643 4.775814 4.295743 4.955198 2.475998 42 H 2.492355 7.493159 8.823845 10.686766 8.987096 43 H 3.221968 6.970023 8.510251 10.583716 9.587281 41 42 43 41 H 0.000000 42 H 6.647869 0.000000 43 H 7.215510 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252941 0.0642914 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3147684640 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2806374811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000011 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1931 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1749. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2495 1742. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001714 -0.000000294 0.000000083 2 9 -0.000000149 -0.000002490 -0.000000160 3 9 -0.000001533 0.000001064 0.000000035 4 8 0.000001477 0.000000479 0.000000144 5 1 0.000001687 0.000000686 0.000000180 6 7 0.000000341 0.000001885 0.000000179 7 7 0.000001362 0.000001355 0.000000241 8 7 0.000000607 0.000001739 0.000000162 9 7 -0.000000076 0.000000026 0.000000007 10 7 -0.000001731 -0.000001546 -0.000000351 11 6 0.000001240 0.000001519 0.000000127 12 6 -0.000000078 0.000002186 0.000000121 13 6 0.000000450 0.000001857 0.000000150 14 6 0.000000739 0.000001119 0.000000105 15 6 -0.000000303 0.000000050 -0.000000095 16 6 0.000000188 -0.000000922 -0.000000064 17 6 -0.000000525 -0.000001564 -0.000000138 18 6 -0.000001539 -0.000001502 -0.000000211 19 6 -0.000001687 -0.000000433 -0.000000126 20 6 -0.000001064 0.000000289 -0.000000114 21 6 -0.000000055 0.000000633 0.000000096 22 6 0.000000550 0.000000076 0.000000033 23 6 0.000001424 -0.000000701 0.000000079 24 6 0.000000521 -0.000000449 0.000000014 25 6 0.000000033 -0.000000695 -0.000000039 26 6 0.000000646 -0.000001033 -0.000000046 27 6 0.000000154 -0.000001468 -0.000000125 28 6 -0.000000865 -0.000001171 -0.000000270 29 6 -0.000001414 -0.000000668 -0.000000361 30 6 -0.000001002 -0.000000581 -0.000000149 31 6 -0.000001459 -0.000001147 0.000000254 32 1 0.000001704 0.000001129 0.000000206 33 1 -0.000000676 0.000002533 0.000000116 34 1 0.000000886 -0.000001046 -0.000000011 35 1 -0.000001995 -0.000001983 -0.000000257 36 1 -0.000000536 0.000001143 0.000000018 37 1 0.000001995 -0.000001089 0.000000062 38 1 0.000001423 -0.000001114 0.000000054 39 1 0.000000582 -0.000001511 -0.000000005 40 1 -0.000002277 -0.000000630 -0.000000202 41 1 -0.000001440 -0.000000300 -0.000000118 42 1 -0.000000285 0.000002194 0.000000134 43 1 0.000000963 0.000002375 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002533 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000093 Search for a local minimum. Step number 238 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -1.36D-12 DEPred=-2.79D-11 R= 4.89D-02 Trust test= 4.89D-02 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.19756536D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38453 0.61547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 0.00000 3.29275 R2 3.23981 -0.00000 -0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 -0.00000 0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 0.00000 2.55991 R10 2.49634 0.00000 -0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 -0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 -0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 -0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 -0.00000 0.00000 0.00000 2.05274 R20 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 -0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 0.00000 -0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 0.00000 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-0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.121554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708093 5.250745 7.303200 2 9 0 -1.091584 8.017491 3.885183 3 9 0 3.926343 9.708384 4.030408 4 8 0 3.114432 5.636639 4.849334 5 1 0 3.289050 5.419099 3.912002 6 7 0 5.231316 7.470080 0.931287 7 7 0 4.367651 6.040605 2.442227 8 7 0 4.965560 7.083314 3.066988 9 7 0 2.060519 7.508353 8.471416 10 7 0 -0.517432 9.401927 15.385887 11 6 0 4.550996 6.321889 1.164604 12 6 0 5.469469 7.922551 2.151279 13 6 0 4.957405 7.164352 4.517650 14 6 0 3.556737 6.923829 5.050515 15 6 0 2.444224 8.031716 4.946891 16 6 0 1.085430 7.559554 4.605740 17 6 0 0.142499 8.435618 4.209682 18 6 0 0.383091 9.855032 4.363933 19 6 0 1.672056 10.260691 4.334291 20 6 0 2.684696 9.396690 4.460482 21 6 0 3.107299 7.546325 6.302348 22 6 0 2.326264 6.878726 7.363700 23 6 0 1.051705 5.472451 8.871410 24 6 0 1.337741 6.723952 9.342314 25 6 0 0.940410 7.282701 10.649321 26 6 0 0.404799 6.470869 11.657050 27 6 0 0.025997 7.010875 12.875449 28 6 0 0.185225 8.382418 13.105106 29 6 0 0.725808 9.203159 12.109312 30 6 0 1.099014 8.652056 10.893532 31 6 0 -0.203348 8.946364 14.366519 32 1 0 4.181071 5.675178 0.382427 33 1 0 5.988354 8.832236 2.413356 34 1 0 0.853050 6.506341 4.692663 35 1 0 -0.451552 10.488789 4.658500 36 1 0 3.749344 8.320819 6.709089 37 1 0 0.490862 4.681442 9.347168 38 1 0 0.289899 5.404114 11.500362 39 1 0 -0.386462 6.375170 13.650490 40 1 0 0.849737 10.264939 12.289446 41 1 0 1.518104 9.281378 10.117705 42 1 0 5.348606 8.135696 4.806480 43 1 0 5.602517 6.381441 4.924256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213052 0.000000 3 F 5.958385 5.297151 0.000000 4 O 2.854498 4.928347 4.231896 0.000000 5 H 3.745396 5.093360 4.337987 0.977960 0.000000 6 N 7.611821 7.000301 4.039494 4.815994 4.106530 7 N 5.596980 5.982762 4.021153 2.743704 1.926107 8 N 5.649326 6.183131 2.983143 2.948949 2.508854 9 N 2.566267 5.588247 5.295658 4.211119 5.163577 10 N 9.354951 11.597953 12.197867 11.763791 12.728011 11 C 6.849219 6.489632 4.480108 4.013791 3.155270 12 C 6.915836 6.786962 3.016879 4.248658 3.757878 13 C 4.688198 6.141508 2.787937 2.416706 2.489201 14 C 3.360250 4.915382 2.988474 1.375850 1.905802 15 C 3.718586 3.691797 2.418230 2.488993 2.934364 16 C 3.604802 2.338439 3.608222 2.806027 3.149407 17 C 4.707904 1.342792 3.996192 4.132290 4.369072 18 C 5.620887 2.404251 3.561935 5.048829 5.322250 19 C 5.823682 3.587666 2.340769 4.871095 5.121915 20 C 5.120904 4.061213 1.350483 3.804453 4.060457 21 C 2.868652 4.867782 3.241458 2.399625 3.204977 22 C 1.742446 5.007849 4.655970 2.913078 3.869327 23 C 1.714434 5.994446 7.045707 4.523151 5.440983 24 C 2.542732 6.111885 6.619973 4.952348 5.915956 25 C 3.989325 7.100879 7.655700 6.409036 7.374320 26 C 4.705666 8.064311 9.002691 7.374486 8.331320 27 C 6.080910 9.115215 10.036135 8.708931 9.670815 28 C 6.766729 9.315063 9.904762 9.180268 10.145351 29 C 6.299617 8.505588 8.704446 8.434031 9.385373 30 C 4.983009 7.370098 7.497473 7.048899 7.999377 31 C 8.197664 10.559838 11.156623 10.608429 11.573046 32 H 7.361579 6.749564 5.444208 4.592652 3.649544 33 H 7.420127 7.277060 2.763039 4.940167 4.602357 34 H 3.020351 2.591756 4.487404 2.427916 2.779501 35 H 6.252649 2.667392 4.491046 6.024617 6.344377 36 H 3.734304 5.612578 3.021919 3.326653 4.056544 37 H 2.446132 6.592923 8.083354 5.293962 6.157518 38 H 4.432941 8.168793 9.356852 7.229677 8.159555 39 H 6.777875 9.927519 11.056970 9.500634 10.452828 40 H 7.123311 8.913551 8.831023 9.050153 9.980680 41 H 4.919709 6.874024 6.560269 6.602129 7.520917 42 H 5.273508 6.506828 2.257979 3.352411 3.524452 43 H 4.701530 6.969026 3.831067 2.598251 2.702386 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179791 6.620292 6.150428 0.000000 10 N 15.675318 14.237305 13.681902 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408455 12 C 1.322811 2.200085 1.340435 7.192819 14.600904 13 C 3.609778 2.432693 1.452947 4.913507 12.373324 14 C 4.480028 2.870685 2.438154 3.779273 11.382431 15 C 4.920202 3.733287 3.284910 3.583772 10.937163 16 C 5.540576 4.214377 4.201187 3.987088 11.053283 17 C 6.129943 5.168355 5.137742 4.764557 11.237296 18 C 6.401277 5.841192 5.510309 5.019172 11.067958 19 C 5.660060 5.353061 4.748573 4.984182 11.299075 20 C 4.759445 4.262510 3.534950 4.476942 11.384996 21 C 5.776293 4.330845 3.759663 2.408744 9.954527 22 C 7.082723 5.393571 5.046729 1.301571 8.877423 23 C 9.192673 7.256218 7.183624 2.307075 7.767971 24 C 9.298495 7.566936 7.257405 1.377009 6.865711 25 C 10.624838 8.980266 8.586813 2.459437 5.389942 26 C 11.804054 10.040034 9.744988 3.737117 4.831753 27 C 13.037225 11.342113 10.982278 4.876707 3.509237 28 C 13.209742 11.690756 11.193886 5.074623 2.595205 29 C 12.175854 10.803579 10.209450 4.229434 3.510142 30 C 10.849853 9.430176 8.869381 2.845908 4.832852 31 C 14.567789 13.096802 12.564552 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560900 16.157611 33 H 2.150605 3.228113 2.128866 7.340344 14.523649 34 H 5.852005 4.199261 4.459647 4.091575 11.162781 35 H 7.436377 6.922638 6.593578 5.452691 10.782506 36 H 6.025197 4.877273 4.034290 2.572553 9.729388 37 H 10.053629 8.034615 8.076668 3.349953 7.730832 38 H 11.848678 9.954044 9.787917 4.091140 5.633081 39 H 13.947630 12.179437 11.880914 5.839060 3.491421 40 H 12.490686 11.277785 10.588506 4.862315 3.493120 41 H 10.072687 8.805424 8.150401 2.479536 5.649043 42 H 3.933691 3.307775 2.068832 4.963551 12.162960 43 H 4.155326 2.793123 2.085135 5.137901 12.490910 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056006 3.614078 1.517783 0.000000 15 C 4.654856 4.120615 2.693073 1.573479 0.000000 16 C 5.038192 5.037454 3.893088 2.590238 1.478392 17 C 5.759791 5.733836 4.989417 3.827471 2.450419 18 C 6.331685 5.873803 5.309212 4.374400 2.812933 19 C 5.818022 4.965157 4.518236 3.898673 2.437181 20 C 4.878554 3.906464 3.186190 2.687683 1.468869 21 C 5.475392 4.790905 2.598834 1.468530 1.585098 22 C 6.609712 6.175649 3.886449 2.620481 2.680349 23 C 8.506553 8.407128 6.088698 4.793842 4.887822 24 C 8.795544 8.379666 6.047586 4.835642 4.717446 25 C 10.194084 9.650829 7.331278 6.190362 5.944762 26 C 11.282932 10.868208 8.495773 7.333907 7.184827 27 C 12.573552 12.061110 9.705418 8.585062 8.351765 28 C 12.879492 12.170499 9.899585 8.852740 8.472458 29 C 11.946565 11.104265 8.927289 7.939529 7.458252 30 C 10.582906 9.801023 7.599494 6.570237 6.128373 31 C 14.275231 13.507078 11.260957 10.247772 9.827290 32 H 1.080222 3.136797 4.463227 4.872368 5.422567 33 H 3.150749 1.079561 2.876239 4.063175 4.429502 34 H 5.114296 5.456703 4.160449 2.759036 2.218837 35 H 7.388900 6.923165 6.350475 5.378568 3.808661 36 H 5.948082 4.887850 2.756670 2.177050 2.211846 37 H 9.280630 9.331245 7.031293 5.734903 5.865356 38 H 11.217270 10.980703 8.581510 7.387983 7.381964 39 H 13.426790 12.996853 10.610772 9.476783 9.301052 40 H 12.369683 11.384688 9.321340 8.419797 7.838545 41 H 9.905302 8.995756 6.904433 5.948989 5.399692 42 H 4.146003 2.666483 1.086265 2.176918 2.909633 43 H 3.904386 3.175236 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639433 3.736326 4.063113 3.647047 2.644791 22 C 3.099926 4.140118 4.651120 4.587264 3.859702 23 C 4.749008 5.598101 6.322295 6.625521 6.125570 24 C 4.816329 5.540967 5.958128 6.140080 5.726265 25 C 6.051657 6.590511 6.814219 7.020209 6.768546 26 C 7.167249 7.706642 8.040061 8.342151 8.096231 27 C 8.355330 8.782880 8.981238 9.285591 9.141798 28 C 8.586425 8.895686 8.866558 9.092072 9.055696 29 C 7.689887 7.958237 7.780314 7.903462 7.898058 30 C 6.382011 6.755414 6.677975 6.777885 6.667309 31 C 9.942686 10.175550 10.060880 10.290296 10.328271 32 H 5.565091 6.211117 6.910009 6.552810 5.720080 33 H 5.519505 6.128468 6.022445 4.935677 3.927275 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326852 36 H 3.478511 4.389709 4.380094 3.703767 2.710573 37 H 5.578367 6.372516 7.184029 7.592903 7.136258 38 H 7.267366 7.897200 8.411181 8.766372 8.440121 39 H 9.239953 9.677505 9.946949 10.301764 10.149771 40 H 8.149478 8.314396 7.949813 7.997544 8.087868 41 H 5.790824 6.124731 5.892641 5.867761 5.777405 42 H 4.306612 5.248779 5.273358 4.272656 2.967531 43 H 4.679047 5.877250 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450845 6.309428 5.209883 4.270528 2.794738 29 C 6.491335 5.521348 4.950596 3.765263 2.421938 30 C 5.131746 4.136491 3.768435 2.486132 1.399973 31 C 8.829006 7.727454 6.621137 5.705849 4.230073 32 H 6.300765 7.323046 9.049688 9.458542 10.885546 33 H 5.007825 6.460110 8.795745 8.607179 9.783349 34 H 2.958765 3.073023 4.309330 4.679908 6.007674 35 H 4.901607 5.297823 6.721016 6.270063 6.935885 36 H 1.085128 2.129156 4.479519 3.911482 4.949064 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288574 4.840789 2.737956 2.738086 2.162528 39 H 8.220290 6.865579 5.071768 4.653483 3.404588 40 H 6.952179 6.157072 5.889966 4.632744 3.404698 41 H 4.482510 3.743047 4.034687 2.678467 2.147337 42 H 2.758340 4.153782 6.486902 6.217222 7.368758 43 H 3.079319 4.114853 6.092305 6.150192 7.438002 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916815 13.233455 13.607442 12.724202 11.350956 33 H 11.054322 12.178771 12.173421 11.038277 9.790378 34 H 6.978888 8.239937 8.644932 7.892763 6.566229 35 H 8.115215 8.935446 8.728542 7.652035 6.682325 36 H 6.252249 7.321425 7.322280 6.251617 4.964225 37 H 2.923185 4.253366 5.283251 5.303825 4.304284 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610644 9.731580 9.776941 8.708680 7.441631 43 H 8.506161 9.732175 10.013854 9.130685 7.814697 31 32 33 34 35 31 C 0.000000 32 H 15.015946 0.000000 33 H 13.462107 4.166288 0.000000 34 H 10.032606 5.508601 6.080821 0.000000 35 H 9.832920 7.932014 7.018350 4.190829 0.000000 36 H 8.640100 6.871132 4.871143 3.968227 5.152915 37 H 6.623094 9.745344 9.773907 5.012569 7.523100 38 H 4.583197 11.782324 11.260466 6.919307 8.556562 39 H 2.675307 14.049692 13.150994 9.044129 9.888478 40 H 2.676166 13.188661 11.224757 8.475741 7.744340 41 H 4.596527 10.717821 8.918624 6.129780 5.927926 42 H 11.084933 5.195145 2.573225 4.783073 6.261052 43 H 11.377312 4.811187 3.529857 4.756750 7.320703 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590238 2.280106 0.000000 39 H 8.311047 4.707122 2.454275 0.000000 40 H 6.582378 6.321489 4.956177 4.302434 0.000000 41 H 4.185662 4.775810 4.295743 4.955199 2.475998 42 H 2.492354 7.493157 8.823838 10.686767 8.987117 43 H 3.221966 6.970019 8.510244 10.583717 9.587309 41 42 43 41 H 0.000000 42 H 6.647890 0.000000 43 H 7.215537 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252948 0.0642915 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3151878409 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2810568472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3335 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1942. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2299 1928. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001632 -0.000000276 0.000000034 2 9 -0.000000228 -0.000002526 -0.000000205 3 9 -0.000001370 0.000001123 0.000000008 4 8 0.000001481 0.000000481 0.000000179 5 1 0.000001696 0.000000679 0.000000143 6 7 0.000000456 0.000001820 0.000000165 7 7 0.000001224 0.000001392 0.000000234 8 7 0.000000650 0.000001778 0.000000202 9 7 -0.000000002 -0.000000033 0.000000040 10 7 -0.000001731 -0.000001511 -0.000000242 11 6 0.000001237 0.000001533 0.000000115 12 6 -0.000000103 0.000002158 0.000000096 13 6 0.000000389 0.000001815 0.000000174 14 6 0.000000832 0.000001267 0.000000089 15 6 -0.000000405 -0.000000167 -0.000000069 16 6 0.000000170 -0.000000877 -0.000000062 17 6 -0.000000341 -0.000001523 -0.000000093 18 6 -0.000001561 -0.000001507 -0.000000184 19 6 -0.000001821 -0.000000373 -0.000000170 20 6 -0.000001114 0.000000212 -0.000000046 21 6 -0.000000120 0.000000594 0.000000100 22 6 0.000000579 0.000000115 0.000000071 23 6 0.000001394 -0.000000728 0.000000067 24 6 0.000000565 -0.000000387 -0.000000028 25 6 0.000000016 -0.000000696 -0.000000040 26 6 0.000000543 -0.000001023 -0.000000012 27 6 0.000000100 -0.000001253 -0.000000106 28 6 -0.000000875 -0.000001108 -0.000000158 29 6 -0.000001407 -0.000000799 -0.000000146 30 6 -0.000000949 -0.000000553 -0.000000103 31 6 -0.000001350 -0.000001325 -0.000000153 32 1 0.000001714 0.000001134 0.000000210 33 1 -0.000000661 0.000002523 0.000000120 34 1 0.000000886 -0.000001026 -0.000000019 35 1 -0.000001965 -0.000001993 -0.000000290 36 1 -0.000000545 0.000001165 0.000000001 37 1 0.000001985 -0.000001094 0.000000062 38 1 0.000001336 -0.000001117 0.000000010 39 1 0.000000522 -0.000001494 -0.000000067 40 1 -0.000002179 -0.000000678 -0.000000190 41 1 -0.000001362 -0.000000314 -0.000000110 42 1 -0.000000284 0.000002206 0.000000134 43 1 0.000000966 0.000002381 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002526 RMS 0.000001004 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 0.000000038 Search for a local minimum. Step number 239 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -1.00D-11 DEPred=-4.12D-11 R= 2.43D-01 Trust test= 2.43D-01 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-3.25925497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70547 0.29453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 -0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 -0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 0.00000 2.49975 R9 2.55991 0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 -0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 -0.00000 0.00000 0.00000 2.74567 R13 2.45961 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0.00000 0.00000 2.52677 R32 2.79154 -0.00000 -0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 0.00000 -0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 0.00000 -0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 -0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 -0.00000 0.00000 0.00000 2.04904 R41 2.64509 0.00000 -0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 -0.00000 0.00000 0.00000 2.04836 R43 2.64389 -0.00000 -0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 -0.00000 0.00000 0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 -0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 -0.00000 0.00000 0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 -0.00000 -0.00000 1.86592 A3 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0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.571114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708087 5.250747 7.303198 2 9 0 -1.091584 8.017485 3.885176 3 9 0 3.926341 9.708385 4.030409 4 8 0 3.114434 5.636639 4.849335 5 1 0 3.289052 5.419099 3.912003 6 7 0 5.231320 7.470081 0.931289 7 7 0 4.367652 6.040607 2.442228 8 7 0 4.965561 7.083316 3.066990 9 7 0 2.060518 7.508353 8.471417 10 7 0 -0.517425 9.401927 15.385890 11 6 0 4.550999 6.321891 1.164606 12 6 0 5.469472 7.922553 2.151281 13 6 0 4.957404 7.164354 4.517652 14 6 0 3.556737 6.923830 5.050516 15 6 0 2.444222 8.031714 4.946888 16 6 0 1.085429 7.559551 4.605736 17 6 0 0.142497 8.435614 4.209677 18 6 0 0.383088 9.855028 4.363929 19 6 0 1.672052 10.260689 4.334289 20 6 0 2.684693 9.396689 4.460480 21 6 0 3.107296 7.546325 6.302347 22 6 0 2.326261 6.878726 7.363699 23 6 0 1.051701 5.472453 8.871409 24 6 0 1.337740 6.723953 9.342314 25 6 0 0.940410 7.282702 10.649322 26 6 0 0.404795 6.470871 11.657049 27 6 0 0.025995 7.010876 12.875449 28 6 0 0.185229 8.382418 13.105108 29 6 0 0.725816 9.203157 12.109316 30 6 0 1.099020 8.652055 10.893535 31 6 0 -0.203343 8.946364 14.366522 32 1 0 4.181075 5.675179 0.382429 33 1 0 5.988357 8.832237 2.413358 34 1 0 0.853050 6.506337 4.692658 35 1 0 -0.451556 10.488785 4.658493 36 1 0 3.749339 8.320822 6.709088 37 1 0 0.490857 4.681444 9.347166 38 1 0 0.289890 5.404115 11.500359 39 1 0 -0.386468 6.375171 13.650489 40 1 0 0.849750 10.264937 12.289451 41 1 0 1.518114 9.281376 10.117709 42 1 0 5.348605 8.135699 4.806482 43 1 0 5.602517 6.381444 4.924259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213048 0.000000 3 F 5.958383 5.297151 0.000000 4 O 2.854499 4.928348 4.231896 0.000000 5 H 3.745396 5.093359 4.337987 0.977960 0.000000 6 N 7.611822 7.000301 4.039495 4.815995 4.106530 7 N 5.596981 5.982759 4.021153 2.743704 1.926107 8 N 5.649327 6.183131 2.983143 2.948949 2.508854 9 N 2.566267 5.588252 5.295657 4.211119 5.163577 10 N 9.354952 11.597963 12.197865 11.763791 12.728011 11 C 6.849219 6.489629 4.480108 4.013791 3.155271 12 C 6.915837 6.786962 3.016881 4.248658 3.757879 13 C 4.688200 6.141508 2.787937 2.416706 2.489202 14 C 3.360251 4.915382 2.988473 1.375851 1.905802 15 C 3.718584 3.691797 2.418229 2.488993 2.934363 16 C 3.604799 2.338439 3.608222 2.806027 3.149406 17 C 4.707900 1.342792 3.996193 4.132291 4.369071 18 C 5.620883 2.404251 3.561935 5.048829 5.322249 19 C 5.823679 3.587667 2.340769 4.871096 5.121915 20 C 5.120902 4.061213 1.350483 3.804453 4.060456 21 C 2.868652 4.867782 3.241456 2.399624 3.204977 22 C 1.742446 5.007850 4.655969 2.913078 3.869327 23 C 1.714434 5.994446 7.045705 4.523152 5.440983 24 C 2.542733 6.111890 6.619972 4.952348 5.915957 25 C 3.989325 7.100885 7.655699 6.409036 7.374320 26 C 4.705666 8.064315 9.002690 7.374487 8.331320 27 C 6.080911 9.115221 10.036134 8.708931 9.670815 28 C 6.766729 9.315072 9.904760 9.180269 10.145352 29 C 6.299618 8.505600 8.704444 8.434031 9.385373 30 C 4.983009 7.370110 7.497471 7.048899 7.999377 31 C 8.197664 10.559848 11.156621 10.608429 11.573046 32 H 7.361579 6.749560 5.444208 4.592653 3.649545 33 H 7.420129 7.277062 2.763042 4.940168 4.602357 34 H 3.020349 2.591756 4.487404 2.427916 2.779499 35 H 6.252644 2.667391 4.491046 6.024617 6.344376 36 H 3.734305 5.612578 3.021917 3.326653 4.056544 37 H 2.446132 6.592922 8.083353 5.293962 6.157518 38 H 4.432942 8.168793 9.356851 7.229678 8.159556 39 H 6.777875 9.927523 11.056969 9.500634 10.452828 40 H 7.123312 8.913566 8.831021 9.050152 9.980680 41 H 4.919709 6.874039 6.560267 6.602129 7.520917 42 H 5.273510 6.506828 2.257978 3.352411 3.524453 43 H 4.701533 6.969026 3.831067 2.598251 2.702386 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179791 6.620292 6.150427 0.000000 10 N 15.675318 14.237304 13.681900 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408455 12 C 1.322811 2.200085 1.340435 7.192818 14.600903 13 C 3.609779 2.432694 1.452947 4.913506 12.373322 14 C 4.480028 2.870685 2.438154 3.779272 11.382430 15 C 4.920202 3.733285 3.284909 3.583774 10.937166 16 C 5.540576 4.214374 4.201186 3.987092 11.053290 17 C 6.129943 5.168353 5.137742 4.764561 11.237304 18 C 6.401277 5.841189 5.510308 5.019175 11.067965 19 C 5.660061 5.353059 4.748573 4.984184 11.299079 20 C 4.759445 4.262508 3.534950 4.476943 11.384998 21 C 5.776293 4.330844 3.759663 2.408744 9.954527 22 C 7.082724 5.393570 5.046729 1.301571 8.877423 23 C 9.192674 7.256218 7.183625 2.307075 7.767972 24 C 9.298496 7.566936 7.257405 1.377009 6.865711 25 C 10.624838 8.980266 8.586812 2.459437 5.389942 26 C 11.804054 10.040034 9.744988 3.737117 4.831753 27 C 13.037225 11.342112 10.982278 4.876707 3.509237 28 C 13.209742 11.690755 11.193885 5.074623 2.595205 29 C 12.175854 10.803577 10.209448 4.229433 3.510142 30 C 10.849853 9.430175 8.869379 2.845908 4.832852 31 C 14.567789 13.096801 12.564551 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560900 16.157611 33 H 2.150605 3.228113 2.128866 7.340345 14.523647 34 H 5.852004 4.199258 4.459647 4.091580 11.162788 35 H 7.436377 6.922636 6.593577 5.452694 10.782515 36 H 6.025196 4.877272 4.034290 2.572552 9.729386 37 H 10.053630 8.034615 8.076669 3.349953 7.730833 38 H 11.848679 9.954045 9.787918 4.091141 5.633081 39 H 13.947631 12.179437 11.880914 5.839061 3.491421 40 H 12.490685 11.277783 10.588503 4.862314 3.493120 41 H 10.072686 8.805422 8.150399 2.479535 5.649043 42 H 3.933691 3.307775 2.068832 4.963550 12.162957 43 H 4.155326 2.793124 2.085135 5.137899 12.490906 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056006 3.614079 1.517783 0.000000 15 C 4.654854 4.120615 2.693073 1.573479 0.000000 16 C 5.038190 5.037454 3.893088 2.590238 1.478392 17 C 5.759789 5.733836 4.989417 3.827471 2.450419 18 C 6.331683 5.873804 5.309212 4.374400 2.812933 19 C 5.818020 4.965159 4.518236 3.898673 2.437182 20 C 4.878552 3.906465 3.186190 2.687682 1.468869 21 C 5.475391 4.790905 2.598835 1.468530 1.585099 22 C 6.609712 6.175650 3.886449 2.620482 2.680349 23 C 8.506553 8.407129 6.088699 4.793843 4.887822 24 C 8.795544 8.379666 6.047586 4.835642 4.717448 25 C 10.194084 9.650829 7.331277 6.190362 5.944764 26 C 11.282933 10.868208 8.495773 7.333907 7.184828 27 C 12.573552 12.061110 9.705417 8.585062 8.351767 28 C 12.879492 12.170498 9.899583 8.852740 8.472461 29 C 11.946565 11.104264 8.927285 7.939528 7.458255 30 C 10.582905 9.801021 7.599491 6.570236 6.128376 31 C 14.275231 13.507077 11.260955 10.247771 9.827293 32 H 1.080222 3.136797 4.463227 4.872367 5.422565 33 H 3.150749 1.079561 2.876239 4.063175 4.429503 34 H 5.114294 5.456703 4.160449 2.759037 2.218837 35 H 7.388898 6.923166 6.350475 5.378568 3.808661 36 H 5.948081 4.887850 2.756671 2.177050 2.211845 37 H 9.280631 9.331246 7.031294 5.734903 5.865355 38 H 11.217271 10.980704 8.581511 7.387984 7.381965 39 H 13.426790 12.996853 10.610772 9.476783 9.301054 40 H 12.369682 11.384686 9.321336 8.419796 7.838549 41 H 9.905302 8.995755 6.904429 5.948988 5.399696 42 H 4.146003 2.666483 1.086265 2.176918 2.909633 43 H 3.904386 3.175236 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639434 3.736326 4.063113 3.647047 2.644790 22 C 3.099927 4.140119 4.651120 4.587264 3.859701 23 C 4.749009 5.598100 6.322293 6.625520 6.125569 24 C 4.816332 5.540970 5.958130 6.140081 5.726265 25 C 6.051661 6.590516 6.814223 7.020210 6.768547 26 C 7.167252 7.706644 8.040062 8.342151 8.096231 27 C 8.355333 8.782884 8.981241 9.285592 9.141799 28 C 8.586431 8.895693 8.866563 9.092075 9.055698 29 C 7.689894 7.958246 7.780323 7.903467 7.898060 30 C 6.382019 6.755423 6.677983 6.777889 6.667311 31 C 9.942692 10.175558 10.060887 10.290300 10.328273 32 H 5.565088 6.211114 6.910006 6.552808 5.720078 33 H 5.519506 6.128470 6.022447 4.935680 3.927277 34 H 1.082042 2.111934 3.397448 3.859320 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326852 36 H 3.478511 4.389708 4.380092 3.703765 2.710572 37 H 5.578367 6.372515 7.184027 7.592901 7.136257 38 H 7.267366 7.897199 8.411180 8.766370 8.440120 39 H 9.239956 9.677508 9.946950 10.301764 10.149771 40 H 8.149487 8.314408 7.949824 7.997550 8.087871 41 H 5.790833 6.124743 5.892652 5.867768 5.777408 42 H 4.306613 5.248779 5.273358 4.272656 2.967531 43 H 4.679047 5.877250 6.294617 5.553843 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864265 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450844 6.309428 5.209883 4.270528 2.794738 29 C 6.491334 5.521348 4.950596 3.765263 2.421938 30 C 5.131745 4.136490 3.768435 2.486132 1.399973 31 C 8.829006 7.727454 6.621137 5.705849 4.230073 32 H 6.300764 7.323046 9.049689 9.458542 10.885547 33 H 5.007826 6.460110 8.795746 8.607179 9.783349 34 H 2.958766 3.073025 4.309332 4.679912 6.007679 35 H 4.901607 5.297823 6.721014 6.270065 6.935889 36 H 1.085128 2.129156 4.479519 3.911481 4.949062 37 H 4.931959 3.482944 1.080086 2.211125 2.943510 38 H 6.288574 4.840789 2.737956 2.738087 2.162528 39 H 8.220290 6.865580 5.071768 4.653483 3.404588 40 H 6.952177 6.157072 5.889966 4.632744 3.404698 41 H 4.482509 3.743046 4.034688 2.678467 2.147337 42 H 2.758340 4.153782 6.486902 6.217221 7.368756 43 H 3.079319 4.114853 6.092306 6.150191 7.438001 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916815 13.233455 13.607443 12.724202 11.350956 33 H 11.054322 12.178771 12.173420 11.038275 9.790377 34 H 6.978892 8.239942 8.644939 7.892771 6.566237 35 H 8.115217 8.935450 8.728550 7.652046 6.682335 36 H 6.252249 7.321425 7.322278 6.251613 4.964222 37 H 2.923185 4.253367 5.283251 5.303826 4.304285 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610644 9.731579 9.776938 8.708676 7.441627 43 H 8.506161 9.732174 10.013851 9.130681 7.814693 31 32 33 34 35 31 C 0.000000 32 H 15.015946 0.000000 33 H 13.462106 4.166288 0.000000 34 H 10.032614 5.508598 6.080822 0.000000 35 H 9.832929 7.932011 7.018352 4.190829 0.000000 36 H 8.640098 6.871131 4.871144 3.968228 5.152914 37 H 6.623095 9.745344 9.773908 5.012570 7.523098 38 H 4.583197 11.782325 11.260468 6.919309 8.556561 39 H 2.675308 14.049692 13.150995 9.044132 9.888480 40 H 2.676166 13.188661 11.224755 8.475750 7.744354 41 H 4.596527 10.717821 8.918622 6.129790 5.927940 42 H 11.084930 5.195145 2.573225 4.783073 6.261053 43 H 11.377309 4.811188 3.529856 4.756751 7.320703 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590239 2.280106 0.000000 39 H 8.311047 4.707122 2.454275 0.000000 40 H 6.582374 6.321490 4.956177 4.302434 0.000000 41 H 4.185657 4.775811 4.295743 4.955199 2.475998 42 H 2.492355 7.493157 8.823839 10.686766 8.987112 43 H 3.221967 6.970020 8.510245 10.583717 9.587303 41 42 43 41 H 0.000000 42 H 6.647885 0.000000 43 H 7.215531 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252946 0.0642915 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3151329677 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2810019749 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1757 1305. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001737 -0.000000287 0.000000077 2 9 -0.000000268 -0.000002518 -0.000000192 3 9 -0.000001326 0.000001139 -0.000000081 4 8 0.000001476 0.000000519 0.000000176 5 1 0.000001694 0.000000668 0.000000138 6 7 0.000000360 0.000001883 0.000000248 7 7 0.000001248 0.000001323 0.000000193 8 7 0.000000622 0.000001846 0.000000159 9 7 -0.000000036 -0.000000026 -0.000000059 10 7 -0.000001753 -0.000001513 -0.000000244 11 6 0.000001251 0.000001474 0.000000107 12 6 0.000000004 0.000002190 0.000000075 13 6 0.000000413 0.000001837 0.000000217 14 6 0.000000719 0.000001179 0.000000116 15 6 -0.000000391 -0.000000155 -0.000000005 16 6 0.000000168 -0.000000857 -0.000000079 17 6 -0.000000245 -0.000001585 -0.000000090 18 6 -0.000001587 -0.000001437 -0.000000205 19 6 -0.000001905 -0.000000356 -0.000000191 20 6 -0.000001110 0.000000146 0.000000040 21 6 -0.000000064 0.000000638 0.000000002 22 6 0.000000533 0.000000172 0.000000105 23 6 0.000001370 -0.000000772 0.000000089 24 6 0.000000572 -0.000000384 -0.000000043 25 6 0.000000023 -0.000000721 -0.000000022 26 6 0.000000582 -0.000001050 0.000000011 27 6 0.000000135 -0.000001293 -0.000000087 28 6 -0.000000883 -0.000001102 -0.000000153 29 6 -0.000001447 -0.000000763 -0.000000190 30 6 -0.000000981 -0.000000508 -0.000000104 31 6 -0.000001340 -0.000001322 -0.000000166 32 1 0.000001699 0.000001130 0.000000219 33 1 -0.000000666 0.000002501 0.000000125 34 1 0.000000896 -0.000000990 -0.000000011 35 1 -0.000001948 -0.000002016 -0.000000267 36 1 -0.000000532 0.000001136 0.000000021 37 1 0.000001980 -0.000001099 0.000000075 38 1 0.000001377 -0.000001118 0.000000025 39 1 0.000000557 -0.000001501 -0.000000058 40 1 -0.000002226 -0.000000673 -0.000000209 41 1 -0.000001400 -0.000000309 -0.000000116 42 1 -0.000000276 0.000002185 0.000000126 43 1 0.000000963 0.000002390 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002518 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000048 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= 2.18D-11 DEPred=-4.57D-12 R=-4.78D+00 Trust test=-4.78D+00 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-4.62345149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 -0.00000 -0.00000 2.59998 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 -0.00000 0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 0.00000 -0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 -0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 -0.00000 0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 -0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 0.00000 0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R36 2.78908 0.00000 0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 0.00000 0.00000 -0.00000 -0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 0.00000 0.00000 0.00000 2.04904 R41 2.64509 0.00000 0.00000 -0.00000 -0.00000 2.64509 R42 2.04836 0.00000 0.00000 -0.00000 -0.00000 2.04836 R43 2.64390 0.00000 0.00000 0.00000 0.00000 2.64390 R44 2.71239 0.00000 0.00000 -0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 0.00000 0.00000 0.00000 2.04719 A1 1.55404 0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 -0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 -0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87611 -0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00623 -0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00737 -0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11505 0.00000 0.00000 -0.00000 -0.00000 2.11505 A25 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A26 2.02658 0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 -0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 0.00000 0.00000 -0.00000 -0.00000 1.95071 A29 2.07602 0.00000 0.00000 -0.00000 -0.00000 2.07602 A30 2.09353 -0.00000 0.00000 0.00000 0.00000 2.09353 A31 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 0.00000 0.00000 -0.00000 -0.00000 2.08256 A33 2.10188 -0.00000 0.00000 0.00000 0.00000 2.10188 A34 2.10833 -0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 -0.00000 0.00000 -0.00000 -0.00000 2.07570 A36 2.08296 0.00000 0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 0.00000 -0.00000 -0.00000 2.03796 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16806 -0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 -0.00000 0.00000 0.00000 0.00000 2.12495 A41 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 -0.00000 0.00000 -0.00000 -0.00000 2.11427 A43 2.10335 0.00000 0.00000 -0.00000 -0.00000 2.10335 A44 2.19285 -0.00000 0.00000 -0.00000 -0.00000 2.19285 A45 2.02749 0.00000 0.00000 0.00000 0.00000 2.02749 A46 2.13130 0.00000 0.00000 -0.00000 -0.00000 2.13129 A47 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A48 1.94559 0.00000 0.00000 0.00000 0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 -0.00000 0.00000 -0.00000 -0.00000 2.19551 A51 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A52 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93186 A53 2.10251 0.00000 0.00000 0.00000 0.00000 2.10251 A54 2.24876 0.00000 0.00000 -0.00000 -0.00000 2.24875 A55 1.99692 0.00000 0.00000 0.00000 0.00000 1.99692 A56 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 A57 2.20823 -0.00000 0.00000 -0.00000 -0.00000 2.20823 A58 2.11846 -0.00000 0.00000 -0.00000 -0.00000 2.11846 A59 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A60 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 0.00000 -0.00000 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2.44632 -0.00000 0.00000 0.00001 0.00001 2.44633 D42 -0.10411 -0.00000 0.00000 0.00001 0.00001 -0.10411 D43 0.07994 0.00000 0.00000 -0.00001 -0.00001 0.07994 D44 2.67474 0.00000 0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 0.00000 0.00000 -0.00000 -0.00000 -2.39600 D46 0.19881 0.00000 0.00000 -0.00000 -0.00000 0.19881 D47 -2.88747 -0.00000 0.00000 -0.00000 -0.00000 -2.88747 D48 0.27081 0.00000 0.00000 0.00000 0.00000 0.27081 D49 -0.26607 -0.00000 0.00000 -0.00000 -0.00000 -0.26607 D50 2.89221 0.00000 0.00000 0.00000 0.00000 2.89221 D51 2.29321 -0.00000 0.00000 -0.00000 -0.00000 2.29321 D52 -0.83170 -0.00000 0.00000 0.00000 0.00000 -0.83170 D53 0.04286 0.00000 0.00000 0.00000 0.00000 0.04287 D54 3.07868 0.00000 0.00000 0.00000 0.00000 3.07868 D55 -2.52966 0.00000 0.00000 0.00000 0.00000 -2.52965 D56 0.50616 0.00000 0.00000 0.00000 0.00000 0.50616 D57 1.20081 0.00000 0.00000 0.00001 0.00001 1.20081 D58 -2.04656 0.00000 0.00000 0.00000 0.00000 -2.04656 D59 -0.22920 0.00000 0.00000 0.00000 0.00000 -0.22920 D60 -2.56899 0.00000 0.00000 0.00000 0.00000 -2.56898 D61 2.28200 0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05778 0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13067 0.00000 0.00000 0.00000 0.00000 3.13067 D64 -0.20537 0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 -0.00000 0.00000 -0.00000 -0.00000 2.91935 D67 -2.84251 -0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 0.00000 0.00000 0.00000 0.00000 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48987 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 -0.00000 0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 0.00000 -0.00000 -0.00000 2.69896 D73 2.78066 0.00000 0.00000 -0.00000 -0.00000 2.78065 D74 -0.25187 0.00000 0.00000 0.00000 0.00000 -0.25187 D75 -0.06324 0.00000 0.00000 0.00004 0.00004 -0.06320 D76 3.06195 0.00000 0.00000 0.00004 0.00004 3.06199 D77 1.27096 0.00000 0.00000 0.00004 0.00004 1.27100 D78 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-0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 0.00000 0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.051780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708138 5.250725 7.303214 2 9 0 -1.091583 8.017537 3.885247 3 9 0 3.926364 9.708375 4.030408 4 8 0 3.114423 5.636636 4.849323 5 1 0 3.289032 5.419099 3.911988 6 7 0 5.231295 7.470077 0.931270 7 7 0 4.367626 6.040603 2.442209 8 7 0 4.965550 7.083303 3.066971 9 7 0 2.060530 7.508347 8.471414 10 7 0 -0.517499 9.401943 15.385851 11 6 0 4.550964 6.321892 1.164586 12 6 0 5.469462 7.922539 2.151263 13 6 0 4.957407 7.164332 4.517634 14 6 0 3.556742 6.923819 5.050510 15 6 0 2.444240 8.031718 4.946905 16 6 0 1.085436 7.559573 4.605770 17 6 0 0.142509 8.435649 4.209730 18 6 0 0.383118 9.855059 4.363986 19 6 0 1.672087 10.260705 4.334328 20 6 0 2.684720 9.396693 4.460499 21 6 0 3.107324 7.546311 6.302351 22 6 0 2.326288 6.878714 7.363705 23 6 0 1.051742 5.472435 8.871421 24 6 0 1.337759 6.723944 9.342315 25 6 0 0.940412 7.282698 10.649315 26 6 0 0.404839 6.470861 11.657059 27 6 0 0.026020 7.010871 12.875451 28 6 0 0.185192 8.382425 13.105084 29 6 0 0.725737 9.203171 12.109275 30 6 0 1.098961 8.652063 10.893502 31 6 0 -0.203400 8.946376 14.366489 32 1 0 4.181027 5.675188 0.382409 33 1 0 5.988359 8.832216 2.413341 34 1 0 0.853046 6.506362 4.692691 35 1 0 -0.451513 10.488824 4.658568 36 1 0 3.749381 8.320796 6.709091 37 1 0 0.490905 4.681424 9.347182 38 1 0 0.289984 5.404097 11.500390 39 1 0 -0.386410 6.375162 13.650505 40 1 0 0.849623 10.264960 12.289390 41 1 0 1.518023 9.281389 10.117663 42 1 0 5.348621 8.135672 4.806466 43 1 0 5.602516 6.381413 4.924230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213079 0.000000 3 F 5.958392 5.297150 0.000000 4 O 2.854495 4.928349 4.231895 0.000000 5 H 3.745395 5.093366 4.337984 0.977961 0.000000 6 N 7.611822 7.000320 4.039490 4.815994 4.106529 7 N 5.596977 5.982774 4.021149 2.743703 1.926106 8 N 5.649321 6.183141 2.983140 2.948948 2.508852 9 N 2.566268 5.588204 5.295658 4.211120 5.163578 10 N 9.354950 11.597847 12.197865 11.763792 12.728010 11 C 6.849220 6.489649 4.480104 4.013790 3.155270 12 C 6.915833 6.786975 3.016877 4.248658 3.757877 13 C 4.688187 6.141511 2.787937 2.416706 2.489201 14 C 3.360247 4.915383 2.988475 1.375850 1.905802 15 C 3.718597 3.691797 2.418230 2.488993 2.934366 16 C 3.604822 2.338439 3.608222 2.806028 3.149412 17 C 4.707928 1.342792 3.996192 4.132291 4.369077 18 C 5.620911 2.404251 3.561935 5.048829 5.322253 19 C 5.823700 3.587666 2.340769 4.871096 5.121917 20 C 5.120917 4.061213 1.350483 3.804452 4.060457 21 C 2.868652 4.867778 3.241462 2.399625 3.204978 22 C 1.742446 5.007837 4.655974 2.913079 3.869327 23 C 1.714434 5.994441 7.045712 4.523150 5.440982 24 C 2.542732 6.111848 6.619975 4.952348 5.915956 25 C 3.989325 7.100817 7.655700 6.409036 7.374319 26 C 4.705666 8.064277 9.002691 7.374486 8.331320 27 C 6.080910 9.115162 10.036135 8.708932 9.670814 28 C 6.766728 9.314972 9.904760 9.180269 10.145350 29 C 6.299616 8.505470 8.704443 8.434032 9.385371 30 C 4.983008 7.369990 7.497470 7.048900 7.999375 31 C 8.197663 10.559738 11.156620 10.608430 11.573044 32 H 7.361582 6.749584 5.444203 4.592652 3.649543 33 H 7.420123 7.277072 2.763038 4.940167 4.602356 34 H 3.020370 2.591756 4.487404 2.427917 2.779508 35 H 6.252674 2.667391 4.491046 6.024618 6.344381 36 H 3.734299 5.612575 3.021927 3.326654 4.056544 37 H 2.446133 6.592925 8.083360 5.293960 6.157517 38 H 4.432941 8.168794 9.356853 7.229676 8.159555 39 H 6.777875 9.927484 11.056970 9.500634 10.452829 40 H 7.123310 8.913406 8.831019 9.050154 9.980678 41 H 4.919708 6.873891 6.560266 6.602130 7.520914 42 H 5.273498 6.506829 2.257980 3.352411 3.524452 43 H 4.701511 6.969028 3.831068 2.598252 2.702386 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179791 6.620293 6.150431 0.000000 10 N 15.675319 14.237307 13.681912 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408452 12 C 1.322811 2.200085 1.340435 7.192822 14.600913 13 C 3.609778 2.432694 1.452947 4.913514 12.373344 14 C 4.480029 2.870686 2.438155 3.779274 11.382434 15 C 4.920207 3.733290 3.284912 3.583758 10.937139 16 C 5.540587 4.214384 4.201193 3.987059 11.053229 17 C 6.129957 5.168365 5.137749 4.764519 11.237215 18 C 6.401289 5.841199 5.510315 5.019137 11.067878 19 C 5.660068 5.353065 4.748576 4.984159 11.299022 20 C 4.759449 4.262512 3.534951 4.476930 11.384970 21 C 5.776295 4.330845 3.759663 2.408745 9.954530 22 C 7.082724 5.393571 5.046729 1.301570 8.877423 23 C 9.192673 7.256216 7.183622 2.307076 7.767969 24 C 9.298495 7.566936 7.257406 1.377009 6.865711 25 C 10.624838 8.980266 8.586817 2.459438 5.389942 26 C 11.804053 10.040034 9.744988 3.737115 4.831753 27 C 13.037224 11.342112 10.982280 4.876706 3.509237 28 C 13.209742 11.690757 11.193893 5.074624 2.595205 29 C 12.175855 10.803581 10.209462 4.229436 3.510142 30 C 10.849854 9.430178 8.869391 2.845912 4.832852 31 C 14.567789 13.096804 12.564561 6.476513 1.159869 32 H 2.150799 2.100267 3.131316 8.560898 16.157602 33 H 2.150605 3.228113 2.128866 7.340349 14.523663 34 H 5.852017 4.199271 4.459654 4.091545 11.162725 35 H 7.436390 6.922646 6.593583 5.452651 10.782405 36 H 6.025198 4.877273 4.034290 2.572561 9.729404 37 H 10.053629 8.034612 8.076665 3.349954 7.730828 38 H 11.848675 9.954041 9.787910 4.091136 5.633081 39 H 13.947630 12.179437 11.880914 5.839058 3.491420 40 H 12.490688 11.277788 10.588522 4.862319 3.493121 41 H 10.072688 8.805426 8.150416 2.479542 5.649043 42 H 3.933691 3.307775 2.068832 4.963559 12.162984 43 H 4.155325 2.793123 2.085134 5.137914 12.490944 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056007 3.614080 1.517783 0.000000 15 C 4.654860 4.120619 2.693073 1.573479 0.000000 16 C 5.038202 5.037463 3.893089 2.590238 1.478392 17 C 5.759805 5.733847 4.989419 3.827471 2.450419 18 C 6.331696 5.873813 5.309213 4.374400 2.812933 19 C 5.818028 4.965164 4.518236 3.898673 2.437181 20 C 4.878556 3.906468 3.186190 2.687683 1.468869 21 C 5.475393 4.790906 2.598833 1.468530 1.585098 22 C 6.609713 6.175651 3.886449 2.620481 2.680346 23 C 8.506552 8.407127 6.088695 4.793840 4.887823 24 C 8.795543 8.379668 6.047590 4.835642 4.717437 25 C 10.194082 9.650833 7.331287 6.190363 5.944747 26 C 11.282931 10.868208 8.495774 7.333905 7.184818 27 C 12.573550 12.061112 9.705423 8.585062 8.351752 28 C 12.879490 12.170506 9.899601 8.852742 8.472437 29 C 11.946562 11.104276 8.927312 7.939534 7.458224 30 C 10.582903 9.801032 7.599516 6.570242 6.128346 31 C 14.275228 13.507086 11.260976 10.247775 9.827267 32 H 1.080222 3.136797 4.463228 4.872369 5.422572 33 H 3.150749 1.079561 2.876239 4.063176 4.429505 34 H 5.114309 5.456713 4.160451 2.759036 2.218837 35 H 7.388912 6.923175 6.350475 5.378568 3.808661 36 H 5.948083 4.887851 2.756668 2.177050 2.211846 37 H 9.280630 9.331244 7.031288 5.734901 5.865359 38 H 11.217269 10.980697 8.581500 7.387977 7.381963 39 H 13.426789 12.996852 10.610773 9.476781 9.301044 40 H 12.369679 11.384703 9.321372 8.419804 7.838511 41 H 9.905298 8.995769 6.904463 5.948996 5.399657 42 H 4.146003 2.666483 1.086265 2.176918 2.909632 43 H 3.904386 3.175236 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639430 3.736323 4.063111 3.647047 2.644792 22 C 3.099917 4.140108 4.651113 4.587261 3.859701 23 C 4.749006 5.598098 6.322296 6.625524 6.125573 24 C 4.816306 5.540937 5.958102 6.140064 5.726257 25 C 6.051622 6.590462 6.814174 7.020180 6.768531 26 C 7.167230 7.706615 8.040036 8.342136 8.096223 27 C 8.355301 8.782840 8.981200 9.285566 9.141786 28 C 8.586377 8.895616 8.866488 9.092027 9.055674 29 C 7.689823 7.958144 7.780221 7.903401 7.898027 30 C 6.381950 6.755327 6.677889 6.777829 6.667280 31 C 9.942634 10.175473 10.060804 10.290246 10.328246 32 H 5.565103 6.211132 6.910021 6.552817 5.720083 33 H 5.519512 6.128478 6.022454 4.935684 3.927279 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478509 4.389707 4.380093 3.703769 2.710576 37 H 5.578369 6.372519 7.184035 7.592910 7.136264 38 H 7.267365 7.897200 8.411182 8.766372 8.440120 39 H 9.239934 9.677478 9.946923 10.301747 10.149763 40 H 8.149401 8.314282 7.949696 7.997467 8.087830 41 H 5.790746 6.124621 5.892529 5.867687 5.777367 42 H 4.306612 5.248779 5.273358 4.272655 2.967530 43 H 4.679048 5.877251 6.294618 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612344 2.217215 1.367414 0.000000 25 C 4.864267 3.588745 2.539755 1.475920 0.000000 26 C 6.093678 4.721356 3.029046 2.508472 1.400524 27 C 7.279201 5.973948 4.410346 3.779688 2.421918 28 C 7.450847 6.309428 5.209881 4.270527 2.794738 29 C 6.491340 5.521350 4.950593 3.765263 2.421938 30 C 5.131752 4.136493 3.768432 2.486132 1.399973 31 C 8.829009 7.727454 6.621135 5.705848 4.230073 32 H 6.300766 7.323047 9.049688 9.458540 10.885542 33 H 5.007826 6.460111 8.795745 8.607182 9.783355 34 H 2.958761 3.073012 4.309323 4.679881 6.007636 35 H 4.901605 5.297815 6.721017 6.270032 6.935830 36 H 1.085128 2.129158 4.479519 3.911486 4.949072 37 H 4.931959 3.482944 1.080086 2.211125 2.943507 38 H 6.288568 4.840784 2.737959 2.738085 2.162528 39 H 8.220287 6.865577 5.071769 4.653483 3.404588 40 H 6.952186 6.157075 5.889963 4.632744 3.404698 41 H 4.482519 3.743051 4.034684 2.678467 2.147337 42 H 2.758339 4.153782 6.486899 6.217228 7.368769 43 H 3.079317 4.114853 6.092299 6.150200 7.438019 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916813 13.233451 13.607435 12.724192 11.350947 33 H 11.054322 12.178774 12.173432 11.038294 9.790393 34 H 6.978866 8.239906 8.644883 7.892699 6.566168 35 H 8.115186 8.935399 8.728456 7.651918 6.682220 36 H 6.252248 7.321429 7.322293 6.251639 4.964248 37 H 2.923188 4.253366 5.283247 5.303820 4.304279 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610645 9.731587 9.776960 8.708710 7.441658 43 H 8.506165 9.732186 10.013882 9.130726 7.814734 31 32 33 34 35 31 C 0.000000 32 H 15.015937 0.000000 33 H 13.462120 4.166288 0.000000 34 H 10.032553 5.508615 6.080828 0.000000 35 H 9.832825 7.932027 7.018358 4.190829 0.000000 36 H 8.640115 6.871133 4.871144 3.968223 5.152913 37 H 6.623090 9.745344 9.773906 5.012567 7.523108 38 H 4.583197 11.782326 11.260459 6.919305 8.556564 39 H 2.675307 14.049690 13.150994 9.044108 9.888447 40 H 2.676166 13.188648 11.224781 8.475665 7.744192 41 H 4.596527 10.717809 8.918645 6.129705 5.927789 42 H 11.084955 5.195145 2.573225 4.783073 6.261051 43 H 11.377344 4.811188 3.529855 4.756752 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551776 0.000000 38 H 6.590227 2.280116 0.000000 39 H 8.311045 4.707124 2.454276 0.000000 40 H 6.582408 6.321482 4.956178 4.302434 0.000000 41 H 4.185697 4.775803 4.295743 4.955199 2.475998 42 H 2.492353 7.493153 8.823827 10.686767 8.987157 43 H 3.221963 6.970010 8.510230 10.583721 9.587362 41 42 43 41 H 0.000000 42 H 6.647929 0.000000 43 H 7.215586 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252960 0.0642918 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3159808110 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2818497980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1804. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1224 241. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1804. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1894 66. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001572 -0.000000277 0.000000083 2 9 -0.000000099 -0.000002505 -0.000000162 3 9 -0.000001559 0.000001058 0.000000111 4 8 0.000001412 0.000000352 0.000000161 5 1 0.000001682 0.000000708 0.000000187 6 7 0.000000472 0.000001837 0.000000006 7 7 0.000001268 0.000001514 0.000000290 8 7 0.000000601 0.000001675 0.000000137 9 7 0.000000023 0.000000054 0.000000224 10 7 -0.000001756 -0.000001482 -0.000000210 11 6 0.000001255 0.000001526 0.000000197 12 6 -0.000000151 0.000002104 0.000000236 13 6 0.000000443 0.000001810 0.000000093 14 6 0.000000999 0.000001429 0.000000031 15 6 -0.000000287 -0.000000166 -0.000000078 16 6 0.000000184 -0.000000934 -0.000000076 17 6 -0.000000686 -0.000001461 -0.000000194 18 6 -0.000001574 -0.000001532 -0.000000231 19 6 -0.000001536 -0.000000546 -0.000000108 20 6 -0.000001070 0.000000475 -0.000000185 21 6 -0.000000213 0.000000588 0.000000228 22 6 0.000000630 0.000000018 -0.000000083 23 6 0.000001394 -0.000000642 0.000000058 24 6 0.000000513 -0.000000546 0.000000014 25 6 0.000000037 -0.000000683 -0.000000082 26 6 0.000000547 -0.000001029 -0.000000024 27 6 0.000000088 -0.000001246 -0.000000100 28 6 -0.000000908 -0.000001075 -0.000000116 29 6 -0.000001406 -0.000000796 -0.000000112 30 6 -0.000000941 -0.000000578 -0.000000109 31 6 -0.000001286 -0.000001383 -0.000000239 32 1 0.000001707 0.000001132 0.000000187 33 1 -0.000000650 0.000002547 0.000000107 34 1 0.000000873 -0.000001130 -0.000000014 35 1 -0.000002013 -0.000001970 -0.000000261 36 1 -0.000000545 0.000001202 -0.000000016 37 1 0.000002011 -0.000001063 0.000000026 38 1 0.000001317 -0.000001103 0.000000011 39 1 0.000000515 -0.000001494 -0.000000082 40 1 -0.000002165 -0.000000680 -0.000000193 41 1 -0.000001354 -0.000000303 -0.000000102 42 1 -0.000000285 0.000002197 0.000000139 43 1 0.000000938 0.000002399 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002547 RMS 0.000001006 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 0.000000063 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= 3.18D-12 DEPred=-2.05D-11 R=-1.55D-01 Trust test=-1.55D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-8.68775655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34903 0.65097 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 -0.00000 0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 -0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 -0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 -0.00000 0.00000 -0.00000 2.60217 R15 2.19184 0.00000 0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R17 2.04007 0.00000 0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 -0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 -0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 -0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 -0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 0.00000 0.00000 -0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 -0.00000 0.00000 2.54480 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73613 -0.00000 -0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 0.00000 -0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 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-0.00000 0.02159 D91 0.00883 0.00000 -0.00000 0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 -0.00000 0.00000 3.13434 D94 -0.00618 -0.00000 0.00000 -0.00000 0.00000 -0.00618 D95 -0.00686 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 -0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 0.00000 0.00000 3.12465 D100 -0.01070 0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 -0.00000 0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 -0.00000 0.00000 0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.274016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708111 5.250737 7.303205 2 9 0 -1.091586 8.017506 3.885212 3 9 0 3.926348 9.708379 4.030401 4 8 0 3.114430 5.636637 4.849330 5 1 0 3.289041 5.419100 3.911996 6 7 0 5.231316 7.470078 0.931280 7 7 0 4.367635 6.040611 2.442218 8 7 0 4.965556 7.083311 3.066981 9 7 0 2.060525 7.508350 8.471416 10 7 0 -0.517461 9.401935 15.385871 11 6 0 4.550982 6.321895 1.164596 12 6 0 5.469475 7.922544 2.151273 13 6 0 4.957406 7.164345 4.517644 14 6 0 3.556739 6.923825 5.050513 15 6 0 2.444230 8.031715 4.946894 16 6 0 1.085431 7.559559 4.605751 17 6 0 0.142500 8.435628 4.209703 18 6 0 0.383098 9.855040 4.363958 19 6 0 1.672065 10.260694 4.334307 20 6 0 2.684703 9.396689 4.460486 21 6 0 3.107308 7.546320 6.302348 22 6 0 2.326274 6.878721 7.363702 23 6 0 1.051721 5.472445 8.871415 24 6 0 1.337750 6.723949 9.342315 25 6 0 0.940412 7.282700 10.649319 26 6 0 0.404813 6.470867 11.657053 27 6 0 0.026003 7.010875 12.875449 28 6 0 0.185212 8.382421 13.105097 29 6 0 0.725784 9.203163 12.109299 30 6 0 1.098997 8.652058 10.893521 31 6 0 -0.203370 8.946370 14.366507 32 1 0 4.181049 5.675189 0.382418 33 1 0 5.988371 8.832222 2.413351 34 1 0 0.853048 6.506346 4.692673 35 1 0 -0.451539 10.488800 4.658534 36 1 0 3.749356 8.320812 6.709088 37 1 0 0.490880 4.681435 9.347174 38 1 0 0.289928 5.404109 11.500371 39 1 0 -0.386447 6.375168 13.650493 40 1 0 0.849698 10.264947 12.289425 41 1 0 1.518079 9.281381 10.117690 42 1 0 5.348611 8.135688 4.806474 43 1 0 5.602517 6.381431 4.924246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213059 0.000000 3 F 5.958388 5.297149 0.000000 4 O 2.854497 4.928350 4.231895 0.000000 5 H 3.745395 5.093361 4.337983 0.977960 0.000000 6 N 7.611824 7.000320 4.039490 4.815997 4.106533 7 N 5.596978 5.982762 4.021142 2.743703 1.926107 8 N 5.649325 6.183138 2.983138 2.948949 2.508855 9 N 2.566267 5.588229 5.295661 4.211119 5.163577 10 N 9.354951 11.597906 12.197870 11.763791 12.728010 11 C 6.849220 6.489640 4.480099 4.013792 3.155272 12 C 6.915838 6.786979 3.016881 4.248661 3.757881 13 C 4.688194 6.141511 2.787937 2.416706 2.489203 14 C 3.360249 4.915383 2.988474 1.375851 1.905802 15 C 3.718589 3.691797 2.418230 2.488992 2.934361 16 C 3.604808 2.338439 3.608221 2.806028 3.149406 17 C 4.707910 1.342792 3.996192 4.132292 4.369072 18 C 5.620893 2.404251 3.561935 5.048829 5.322249 19 C 5.823686 3.587666 2.340769 4.871095 5.121913 20 C 5.120908 4.061213 1.350483 3.804452 4.060454 21 C 2.868652 4.867779 3.241461 2.399625 3.204977 22 C 1.742446 5.007843 4.655973 2.913078 3.869326 23 C 1.714434 5.994440 7.045710 4.523151 5.440981 24 C 2.542732 6.111868 6.619976 4.952348 5.915955 25 C 3.989325 7.100852 7.655703 6.409036 7.374319 26 C 4.705666 8.064292 9.002694 7.374486 8.331319 27 C 6.080910 9.115188 10.036139 8.708931 9.670814 28 C 6.766729 9.315023 9.904765 9.180269 10.145350 29 C 6.299617 8.505540 8.704449 8.434031 9.385371 30 C 4.983009 7.370055 7.497475 7.048899 7.999375 31 C 8.197664 10.559794 11.156626 10.608429 11.573044 32 H 7.361581 6.749570 5.444196 4.592654 3.649545 33 H 7.420130 7.277083 2.763050 4.940171 4.602360 34 H 3.020358 2.591756 4.487403 2.427918 2.779500 35 H 6.252653 2.667392 4.491046 6.024618 6.344376 36 H 3.734303 5.612575 3.021925 3.326654 4.056544 37 H 2.446133 6.592920 8.083358 5.293961 6.157516 38 H 4.432941 8.168786 9.356855 7.229677 8.159555 39 H 6.777875 9.927497 11.056973 9.500634 10.452828 40 H 7.123311 8.913494 8.831026 9.050153 9.980678 41 H 4.919709 6.873974 6.560272 6.602129 7.520915 42 H 5.273505 6.506830 2.257981 3.352411 3.524453 43 H 4.701523 6.969028 3.831068 2.598251 2.702388 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179793 6.620290 6.150429 0.000000 10 N 15.675321 14.237304 13.681906 7.618489 0.000000 11 C 1.354849 1.321005 2.090621 7.810229 15.408453 12 C 1.322811 2.200085 1.340435 7.192823 14.600910 13 C 3.609779 2.432694 1.452947 4.913509 12.373332 14 C 4.480030 2.870683 2.438155 3.779273 11.382432 15 C 4.920207 3.733281 3.284910 3.583768 10.937155 16 C 5.540587 4.214373 4.201190 3.987078 11.053262 17 C 6.129958 5.168353 5.137747 4.764541 11.237260 18 C 6.401291 5.841189 5.510313 5.019155 11.067921 19 C 5.660070 5.353056 4.748575 4.984172 11.299051 20 C 4.759450 4.262503 3.534949 4.476938 11.384986 21 C 5.776296 4.330842 3.759663 2.408744 9.954529 22 C 7.082727 5.393569 5.046729 1.301571 8.877423 23 C 9.192676 7.256216 7.183624 2.307076 7.767971 24 C 9.298498 7.566934 7.257406 1.377009 6.865711 25 C 10.624841 8.980264 8.586815 2.459437 5.389942 26 C 11.804056 10.040033 9.744988 3.737116 4.831753 27 C 13.037228 11.342111 10.982280 4.876707 3.509237 28 C 13.209744 11.690754 11.193889 5.074623 2.595205 29 C 12.175857 10.803577 10.209454 4.229435 3.510142 30 C 10.849856 9.430174 8.869384 2.845909 4.832852 31 C 14.567792 13.096801 12.564556 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560898 16.157606 33 H 2.150605 3.228113 2.128866 7.340351 14.523660 34 H 5.852015 4.199259 4.459651 4.091566 11.162761 35 H 7.436392 6.922635 6.593581 5.452670 10.782457 36 H 6.025198 4.877271 4.034290 2.572556 9.729395 37 H 10.053632 8.034613 8.076667 3.349953 7.730830 38 H 11.848680 9.954043 9.787915 4.091139 5.633081 39 H 13.947633 12.179436 11.880915 5.839060 3.491420 40 H 12.490689 11.277783 10.588511 4.862316 3.493120 41 H 10.072689 8.805421 8.150405 2.479537 5.649043 42 H 3.933691 3.307774 2.068832 4.963554 12.162970 43 H 4.155324 2.793127 2.085135 5.137905 12.490924 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056006 3.614082 1.517783 0.000000 15 C 4.654855 4.120622 2.693073 1.573478 0.000000 16 C 5.038195 5.037466 3.893089 2.590238 1.478392 17 C 5.759797 5.733851 4.989419 3.827471 2.450419 18 C 6.331689 5.873818 5.309213 4.374399 2.812933 19 C 5.818021 4.965169 4.518236 3.898672 2.437181 20 C 4.878550 3.906472 3.186190 2.687682 1.468869 21 C 5.475392 4.790909 2.598834 1.468530 1.585098 22 C 6.609712 6.175653 3.886448 2.620481 2.680348 23 C 8.506554 8.407130 6.088697 4.793842 4.887822 24 C 8.795544 8.379670 6.047587 4.835642 4.717443 25 C 10.194083 9.650834 7.331281 6.190363 5.944757 26 C 11.282932 10.868211 8.495774 7.333906 7.184824 27 C 12.573552 12.061114 9.705421 8.585063 8.351761 28 C 12.879491 12.170504 9.899591 8.852741 8.472451 29 C 11.946563 11.104272 8.927297 7.939531 7.458243 30 C 10.582904 9.801029 7.599502 6.570239 6.128364 31 C 14.275230 13.507084 11.260965 10.247773 9.827282 32 H 1.080222 3.136797 4.463228 4.872367 5.422564 33 H 3.150749 1.079561 2.876238 4.063180 4.429514 34 H 5.114300 5.456714 4.160451 2.759037 2.218837 35 H 7.388905 6.923181 6.350475 5.378567 3.808660 36 H 5.948081 4.887853 2.756670 2.177050 2.211846 37 H 9.280631 9.331248 7.031291 5.734902 5.865357 38 H 11.217271 10.980704 8.581507 7.387981 7.381964 39 H 13.426790 12.996856 10.610773 9.476783 9.301049 40 H 12.369680 11.384697 9.321351 8.419799 7.838534 41 H 9.905300 8.995764 6.904443 5.948991 5.399681 42 H 4.146002 2.666483 1.086265 2.176918 2.909633 43 H 3.904387 3.175233 1.092908 2.120222 3.563528 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337110 0.000000 21 C 2.639432 3.736324 4.063110 3.647045 2.644791 22 C 3.099923 4.140112 4.651114 4.587261 3.859701 23 C 4.749007 5.598097 6.322291 6.625520 6.125571 24 C 4.816320 5.540954 5.958114 6.140072 5.726262 25 C 6.051644 6.590489 6.814198 7.020195 6.768541 26 C 7.167241 7.706627 8.040045 8.342141 8.096228 27 C 8.355318 8.782860 8.981217 9.285577 9.141794 28 C 8.586407 8.895655 8.866526 9.092052 9.055688 29 C 7.689864 7.958199 7.780275 7.903437 7.898047 30 C 6.381990 6.755379 6.677939 6.777862 6.667299 31 C 9.942666 10.175517 10.060845 10.290274 10.328262 32 H 5.565091 6.211120 6.910010 6.552807 5.720075 33 H 5.519520 6.128489 6.022467 4.935697 3.927290 34 H 1.082042 2.111934 3.397448 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478510 4.389706 4.380089 3.703764 2.710574 37 H 5.578367 6.372514 7.184027 7.592902 7.136260 38 H 7.267364 7.897194 8.411175 8.766368 8.440120 39 H 9.239944 9.677489 9.946931 10.301753 10.149768 40 H 8.149450 8.314352 7.949766 7.997513 8.087855 41 H 5.790797 6.124690 5.892597 5.867733 5.777393 42 H 4.306614 5.248780 5.273359 4.272656 2.967531 43 H 4.679048 5.877251 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539756 1.475920 0.000000 26 C 6.093680 4.721358 3.029045 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450845 6.309428 5.209882 4.270527 2.794738 29 C 6.491337 5.521349 4.950595 3.765263 2.421938 30 C 5.131748 4.136491 3.768434 2.486132 1.399973 31 C 8.829008 7.727454 6.621136 5.705849 4.230073 32 H 6.300764 7.323046 9.049689 9.458541 10.885544 33 H 5.007831 6.460115 8.795749 8.607185 9.783357 34 H 2.958765 3.073020 4.309328 4.679899 6.007661 35 H 4.901602 5.297815 6.721010 6.270045 6.935857 36 H 1.085128 2.129157 4.479519 3.911483 4.949067 37 H 4.931959 3.482944 1.080086 2.211125 2.943509 38 H 6.288572 4.840787 2.737957 2.738086 2.162528 39 H 8.220289 6.865579 5.071768 4.653483 3.404588 40 H 6.952181 6.157073 5.889965 4.632744 3.404698 41 H 4.482513 3.743048 4.034686 2.678467 2.147337 42 H 2.758340 4.153782 6.486901 6.217224 7.368761 43 H 3.079318 4.114852 6.092302 6.150194 7.438008 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720100 2.453978 1.435336 2.454436 3.720807 32 H 11.916814 13.233453 13.607438 12.724197 11.350951 33 H 11.054326 12.178777 12.173430 11.038289 9.790389 34 H 6.978880 8.239926 8.644915 7.892741 6.566209 35 H 8.115195 8.935418 8.728500 7.651983 6.682279 36 H 6.252249 7.321427 7.322284 6.251624 4.964233 37 H 2.923186 4.253366 5.283249 5.303823 4.304283 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610645 9.731583 9.776948 8.708690 7.441640 43 H 8.506163 9.732180 10.013864 9.130700 7.814710 31 32 33 34 35 31 C 0.000000 32 H 15.015941 0.000000 33 H 13.462118 4.166288 0.000000 34 H 10.032587 5.508603 6.080834 0.000000 35 H 9.832874 7.932016 7.018371 4.190829 0.000000 36 H 8.640106 6.871130 4.871148 3.968226 5.152908 37 H 6.623093 9.745344 9.773911 5.012569 7.523097 38 H 4.583197 11.782325 11.260468 6.919306 8.556553 39 H 2.675307 14.049691 13.150999 9.044120 9.888455 40 H 2.676166 13.188654 11.224771 8.475715 7.744278 41 H 4.596527 10.717815 8.918637 6.129756 5.927870 42 H 11.084941 5.195144 2.573225 4.783074 6.261051 43 H 11.377325 4.811190 3.529851 4.756752 7.320702 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590235 2.280109 0.000000 39 H 8.311047 4.707122 2.454275 0.000000 40 H 6.582388 6.321487 4.956178 4.302434 0.000000 41 H 4.185673 4.775808 4.295743 4.955199 2.475998 42 H 2.492354 7.493155 8.823835 10.686768 8.987131 43 H 3.221966 6.970015 8.510240 10.583720 9.587327 41 42 43 41 H 0.000000 42 H 6.647902 0.000000 43 H 7.215553 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252953 0.0642916 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3155430683 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2814120655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000005 -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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1323 265. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2359 1840. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001653 -0.000000341 0.000000088 2 9 -0.000000029 -0.000002477 -0.000000146 3 9 -0.000001660 0.000001008 0.000000102 4 8 0.000001458 0.000000445 0.000000133 5 1 0.000001690 0.000000705 0.000000203 6 7 0.000000400 0.000001891 0.000000051 7 7 0.000001391 0.000001510 0.000000240 8 7 0.000000553 0.000001669 0.000000130 9 7 -0.000000089 0.000000023 0.000000121 10 7 -0.000001780 -0.000001452 -0.000000131 11 6 0.000001180 0.000001429 0.000000225 12 6 -0.000000086 0.000002147 0.000000275 13 6 0.000000475 0.000001865 0.000000049 14 6 0.000000803 0.000001026 0.000000073 15 6 -0.000000119 0.000000244 -0.000000064 16 6 0.000000071 -0.000000943 -0.000000093 17 6 -0.000000773 -0.000001552 -0.000000190 18 6 -0.000001415 -0.000001462 -0.000000226 19 6 -0.000001497 -0.000000706 -0.000000084 20 6 -0.000001143 0.000000564 -0.000000249 21 6 -0.000000022 0.000000641 0.000000151 22 6 0.000000535 0.000000077 0.000000018 23 6 0.000001434 -0.000000643 0.000000079 24 6 0.000000530 -0.000000498 -0.000000035 25 6 0.000000059 -0.000000667 -0.000000100 26 6 0.000000567 -0.000001033 0.000000016 27 6 0.000000139 -0.000001131 -0.000000027 28 6 -0.000000933 -0.000001080 -0.000000019 29 6 -0.000001489 -0.000000844 -0.000000113 30 6 -0.000000979 -0.000000540 -0.000000087 31 6 -0.000001239 -0.000001480 -0.000000494 32 1 0.000001701 0.000001128 0.000000178 33 1 -0.000000644 0.000002562 0.000000117 34 1 0.000000873 -0.000001179 -0.000000003 35 1 -0.000002058 -0.000001958 -0.000000255 36 1 -0.000000535 0.000001157 0.000000020 37 1 0.000002000 -0.000001079 0.000000050 38 1 0.000001393 -0.000001141 0.000000027 39 1 0.000000587 -0.000001501 -0.000000084 40 1 -0.000002237 -0.000000678 -0.000000230 41 1 -0.000001413 -0.000000307 -0.000000121 42 1 -0.000000288 0.000002204 0.000000145 43 1 0.000000938 0.000002399 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002562 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000065 Search for a local minimum. Step number 242 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -4.64D-11 DEPred=-3.27D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-6.05418156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61915 0.38085 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 0.00000 0.00000 3.29275 R2 3.23981 -0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 -0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 -0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 0.00000 0.00000 0.00000 2.56029 R8 2.49975 0.00000 -0.00000 0.00000 0.00000 2.49975 R9 2.55991 -0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 -0.00000 -0.00000 2.49634 R11 2.53306 -0.00000 0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 -0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R17 2.04007 0.00000 -0.00000 0.00000 0.00000 2.04007 R18 2.86819 0.00000 0.00000 -0.00000 0.00000 2.86819 R19 2.05274 0.00000 -0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 0.00000 2.06530 R21 2.97344 0.00000 0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 -0.00000 0.00000 0.00000 2.77512 R23 2.79376 0.00000 -0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 -0.00000 0.00000 -0.00000 2.77576 R25 2.99540 0.00000 -0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 -0.00000 0.00000 0.00000 2.54480 R27 2.04476 0.00000 -0.00000 0.00000 0.00000 2.04476 R28 2.73613 0.00000 -0.00000 0.00000 0.00000 2.73613 R29 2.55419 0.00000 0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.52677 -0.00000 0.00000 -0.00000 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1.79411 -0.00000 0.00000 -0.00000 -0.00000 1.79411 A4 1.79353 0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 0.00000 -0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 0.00000 -0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 0.00000 -0.00000 -0.00000 2.27741 A8 1.94966 -0.00000 -0.00000 -0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 -0.00000 0.00000 -0.00000 2.00061 A10 2.15871 -0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 0.00000 -0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 0.00000 0.00000 -0.00000 0.00000 1.88949 A17 1.90518 0.00000 -0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 -0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.136693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708120 5.250733 7.303208 2 9 0 -1.091586 8.017520 3.885229 3 9 0 3.926354 9.708376 4.030401 4 8 0 3.114427 5.636636 4.849328 5 1 0 3.289036 5.419100 3.911993 6 7 0 5.231311 7.470077 0.931276 7 7 0 4.367629 6.040609 2.442214 8 7 0 4.965554 7.083307 3.066977 9 7 0 2.060527 7.508349 8.471415 10 7 0 -0.517477 9.401939 15.385862 11 6 0 4.550974 6.321895 1.164592 12 6 0 5.469474 7.922540 2.151270 13 6 0 4.957407 7.164340 4.517640 14 6 0 3.556741 6.923823 5.050511 15 6 0 2.444234 8.031716 4.946897 16 6 0 1.085433 7.559564 4.605758 17 6 0 0.142503 8.435637 4.209716 18 6 0 0.383107 9.855048 4.363973 19 6 0 1.672074 10.260698 4.334317 20 6 0 2.684710 9.396690 4.460491 21 6 0 3.107314 7.546316 6.302349 22 6 0 2.326279 6.878718 7.363702 23 6 0 1.051728 5.472441 8.871417 24 6 0 1.337753 6.723947 9.342315 25 6 0 0.940412 7.282700 10.649317 26 6 0 0.404826 6.470864 11.657056 27 6 0 0.026012 7.010873 12.875450 28 6 0 0.185204 8.382423 13.105092 29 6 0 0.725762 9.203167 12.109288 30 6 0 1.098980 8.652061 10.893512 31 6 0 -0.203383 8.946373 14.366499 32 1 0 4.181038 5.675191 0.382414 33 1 0 5.988372 8.832216 2.413348 34 1 0 0.853047 6.506352 4.692678 35 1 0 -0.451528 10.488810 4.658554 36 1 0 3.749366 8.320806 6.709089 37 1 0 0.490889 4.681431 9.347177 38 1 0 0.289956 5.404103 11.500381 39 1 0 -0.386427 6.375165 13.650500 40 1 0 0.849663 10.264953 12.289409 41 1 0 1.518052 9.281385 10.117677 42 1 0 5.348615 8.135681 4.806471 43 1 0 5.602517 6.381424 4.924240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213065 0.000000 3 F 5.958390 5.297149 0.000000 4 O 2.854496 4.928351 4.231895 0.000000 5 H 3.745395 5.093364 4.337982 0.977960 0.000000 6 N 7.611824 7.000325 4.039489 4.815997 4.106532 7 N 5.596977 5.982767 4.021141 2.743703 1.926107 8 N 5.649324 6.183142 2.983138 2.948949 2.508855 9 N 2.566268 5.588217 5.295662 4.211120 5.163577 10 N 9.354950 11.597878 12.197870 11.763791 12.728009 11 C 6.849220 6.489646 4.480097 4.013792 3.155272 12 C 6.915837 6.786983 3.016880 4.248661 3.757881 13 C 4.688192 6.141512 2.787937 2.416706 2.489202 14 C 3.360249 4.915384 2.988474 1.375851 1.905802 15 C 3.718592 3.691797 2.418230 2.488992 2.934362 16 C 3.604813 2.338439 3.608221 2.806029 3.149407 17 C 4.707915 1.342792 3.996192 4.132293 4.369074 18 C 5.620897 2.404251 3.561935 5.048830 5.322251 19 C 5.823690 3.587666 2.340769 4.871095 5.121914 20 C 5.120911 4.061213 1.350483 3.804452 4.060454 21 C 2.868652 4.867778 3.241462 2.399625 3.204977 22 C 1.742446 5.007839 4.655975 2.913078 3.869326 23 C 1.714434 5.994439 7.045712 4.523150 5.440981 24 C 2.542732 6.111858 6.619977 4.952348 5.915955 25 C 3.989325 7.100836 7.655704 6.409036 7.374318 26 C 4.705666 8.064285 9.002695 7.374486 8.331319 27 C 6.080910 9.115177 10.036139 8.708931 9.670814 28 C 6.766728 9.315000 9.904765 9.180269 10.145350 29 C 6.299617 8.505508 8.704449 8.434031 9.385370 30 C 4.983008 7.370025 7.497476 7.048899 7.999375 31 C 8.197663 10.559768 11.156626 10.608429 11.573044 32 H 7.361581 6.749576 5.444195 4.592653 3.649545 33 H 7.420129 7.277086 2.763049 4.940171 4.602360 34 H 3.020364 2.591756 4.487403 2.427918 2.779502 35 H 6.252658 2.667392 4.491046 6.024618 6.344378 36 H 3.734302 5.612574 3.021927 3.326654 4.056544 37 H 2.446133 6.592920 8.083359 5.293960 6.157516 38 H 4.432942 8.168791 9.356856 7.229676 8.159555 39 H 6.777875 9.927492 11.056974 9.500633 10.452828 40 H 7.123310 8.913453 8.831025 9.050153 9.980678 41 H 4.919708 6.873935 6.560272 6.602130 7.520914 42 H 5.273503 6.506831 2.257982 3.352411 3.524453 43 H 4.701518 6.969029 3.831068 2.598251 2.702388 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179794 6.620290 6.150430 0.000000 10 N 15.675321 14.237304 13.681908 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408452 12 C 1.322811 2.200085 1.340435 7.192824 14.600912 13 C 3.609779 2.432694 1.452947 4.913511 12.373337 14 C 4.480031 2.870683 2.438155 3.779274 11.382433 15 C 4.920208 3.733282 3.284910 3.583765 10.937149 16 C 5.540589 4.214375 4.201192 3.987071 11.053249 17 C 6.129962 5.168357 5.137750 4.764531 11.237239 18 C 6.401295 5.841192 5.510315 5.019145 11.067899 19 C 5.660073 5.353057 4.748576 4.984165 11.299037 20 C 4.759450 4.262503 3.534950 4.476936 11.384980 21 C 5.776296 4.330842 3.759663 2.408744 9.954529 22 C 7.082727 5.393569 5.046729 1.301571 8.877423 23 C 9.192676 7.256215 7.183623 2.307076 7.767970 24 C 9.298498 7.566934 7.257406 1.377009 6.865711 25 C 10.624841 8.980264 8.586816 2.459437 5.389942 26 C 11.804056 10.040032 9.744988 3.737115 4.831753 27 C 13.037227 11.342111 10.982280 4.876706 3.509237 28 C 13.209745 11.690754 11.193891 5.074623 2.595205 29 C 12.175858 10.803577 10.209457 4.229435 3.510142 30 C 10.849857 9.430174 8.869388 2.845910 4.832852 31 C 14.567792 13.096801 12.564558 6.476513 1.159869 32 H 2.150799 2.100267 3.131316 8.560898 16.157603 33 H 2.150605 3.228112 2.128866 7.340352 14.523663 34 H 5.852017 4.199261 4.459652 4.091560 11.162748 35 H 7.436397 6.922638 6.593583 5.452658 10.782429 36 H 6.025199 4.877271 4.034290 2.572558 9.729398 37 H 10.053632 8.034612 8.076667 3.349953 7.730829 38 H 11.848679 9.954041 9.787913 4.091137 5.633081 39 H 13.947633 12.179436 11.880914 5.839059 3.491420 40 H 12.490690 11.277784 10.588516 4.862318 3.493120 41 H 10.072690 8.805422 8.150410 2.479540 5.649043 42 H 3.933691 3.307774 2.068831 4.963556 12.162975 43 H 4.155324 2.793127 2.085135 5.137908 12.490931 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537083 0.000000 14 C 4.056006 3.614082 1.517783 0.000000 15 C 4.654855 4.120622 2.693073 1.573478 0.000000 16 C 5.038197 5.037467 3.893090 2.590238 1.478392 17 C 5.759801 5.733855 4.989420 3.827472 2.450420 18 C 6.331693 5.873821 5.309213 4.374399 2.812932 19 C 5.818024 4.965171 4.518236 3.898671 2.437180 20 C 4.878551 3.906472 3.186190 2.687682 1.468869 21 C 5.475392 4.790909 2.598834 1.468530 1.585098 22 C 6.609712 6.175653 3.886449 2.620481 2.680348 23 C 8.506553 8.407130 6.088696 4.793841 4.887823 24 C 8.795544 8.379670 6.047588 4.835642 4.717441 25 C 10.194083 9.650834 7.331284 6.190363 5.944754 26 C 11.282932 10.868211 8.495774 7.333906 7.184823 27 C 12.573551 12.061114 9.705421 8.585062 8.351759 28 C 12.879490 12.170506 9.899595 8.852742 8.472446 29 C 11.946562 11.104275 8.927304 7.939532 7.458236 30 C 10.582903 9.801032 7.599508 6.570240 6.128358 31 C 14.275229 13.507086 11.260969 10.247774 9.827277 32 H 1.080222 3.136797 4.463228 4.872367 5.422564 33 H 3.150749 1.079561 2.876238 4.063180 4.429514 34 H 5.114302 5.456715 4.160451 2.759037 2.218837 35 H 7.388909 6.923184 6.350475 5.378567 3.808660 36 H 5.948082 4.887853 2.756670 2.177050 2.211846 37 H 9.280631 9.331247 7.031290 5.734902 5.865358 38 H 11.217270 10.980701 8.581503 7.387980 7.381965 39 H 13.426789 12.996855 10.610772 9.476782 9.301048 40 H 12.369679 11.384701 9.321360 8.419801 7.838525 41 H 9.905299 8.995768 6.904452 5.948993 5.399671 42 H 4.146002 2.666483 1.086265 2.176918 2.909632 43 H 3.904388 3.175233 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337109 0.000000 21 C 2.639432 3.736323 4.063108 3.647044 2.644791 22 C 3.099921 4.140109 4.651111 4.587259 3.859701 23 C 4.749007 5.598096 6.322290 6.625519 6.125572 24 C 4.816315 5.540946 5.958107 6.140067 5.726260 25 C 6.051635 6.590477 6.814185 7.020187 6.768538 26 C 7.167238 7.706622 8.040040 8.342138 8.096227 27 C 8.355313 8.782851 8.981208 9.285572 9.141791 28 C 8.586395 8.895637 8.866507 9.092040 9.055683 29 C 7.689847 7.958174 7.780248 7.903420 7.898039 30 C 6.381974 6.755355 6.677914 6.777846 6.667292 31 C 9.942653 10.175497 10.060825 10.290260 10.328256 32 H 5.565094 6.211125 6.910014 6.552810 5.720075 33 H 5.519522 6.128491 6.022469 4.935698 3.927290 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478510 4.389705 4.380088 3.703763 2.710574 37 H 5.578368 6.372514 7.184028 7.592903 7.136261 38 H 7.267367 7.897198 8.411177 8.766369 8.440121 39 H 9.239942 9.677485 9.946927 10.301750 10.149767 40 H 8.149430 8.314319 7.949731 7.997491 8.087845 41 H 5.790776 6.124658 5.892563 5.867711 5.777382 42 H 4.306614 5.248781 5.273358 4.272655 2.967530 43 H 4.679048 5.877252 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612344 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093679 4.721357 3.029046 2.508472 1.400524 27 C 7.279202 5.973948 4.410346 3.779688 2.421918 28 C 7.450846 6.309428 5.209881 4.270527 2.794738 29 C 6.491338 5.521349 4.950594 3.765263 2.421938 30 C 5.131750 4.136492 3.768433 2.486132 1.399973 31 C 8.829008 7.727454 6.621136 5.705848 4.230073 32 H 6.300764 7.323046 9.049688 9.458540 10.885543 33 H 5.007831 6.460115 8.795749 8.607185 9.783358 34 H 2.958764 3.073018 4.309328 4.679894 6.007653 35 H 4.901600 5.297811 6.721008 6.270035 6.935841 36 H 1.085128 2.129157 4.479519 3.911484 4.949069 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288570 4.840786 2.737959 2.738086 2.162528 39 H 8.220288 6.865578 5.071769 4.653483 3.404588 40 H 6.952183 6.157074 5.889963 4.632744 3.404698 41 H 4.482515 3.743049 4.034685 2.678467 2.147336 42 H 2.758340 4.153782 6.486900 6.217225 7.368764 43 H 3.079318 4.114852 6.092301 6.150196 7.438012 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916813 13.233452 13.607436 12.724194 11.350948 33 H 11.054326 12.178777 12.173433 11.038293 9.790393 34 H 6.978877 8.239921 8.644904 7.892725 6.566194 35 H 8.115188 8.935406 8.728476 7.651949 6.682247 36 H 6.252248 7.321427 7.322287 6.251630 4.964239 37 H 2.923187 4.253367 5.283248 5.303821 4.304281 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157154 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610644 9.731584 9.776953 8.708699 7.441648 43 H 8.506162 9.732181 10.013871 9.130711 7.814720 31 32 33 34 35 31 C 0.000000 32 H 15.015938 0.000000 33 H 13.462120 4.166288 0.000000 34 H 10.032575 5.508605 6.080835 0.000000 35 H 9.832848 7.932021 7.018373 4.190830 0.000000 36 H 8.640109 6.871131 4.871148 3.968226 5.152906 37 H 6.623091 9.745344 9.773910 5.012570 7.523097 38 H 4.583197 11.782325 11.260465 6.919309 8.556555 39 H 2.675307 14.049690 13.150998 9.044119 9.888448 40 H 2.676166 13.188650 11.224778 8.475695 7.744234 41 H 4.596527 10.717811 8.918644 6.129736 5.927828 42 H 11.084947 5.195144 2.573225 4.783074 6.261051 43 H 11.377332 4.811190 3.529851 4.756752 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590231 2.280113 0.000000 39 H 8.311046 4.707123 2.454275 0.000000 40 H 6.582397 6.321484 4.956177 4.302434 0.000000 41 H 4.185683 4.775805 4.295743 4.955199 2.475998 42 H 2.492354 7.493154 8.823830 10.686767 8.987143 43 H 3.221965 6.970013 8.510234 10.583718 9.587342 41 42 43 41 H 0.000000 42 H 6.647914 0.000000 43 H 7.215568 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252956 0.0642917 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3157561700 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2816251611 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000004 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1953 1830. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001637 -0.000000226 0.000000079 2 9 -0.000000166 -0.000002510 -0.000000204 3 9 -0.000001408 0.000001117 0.000000016 4 8 0.000001496 0.000000504 0.000000209 5 1 0.000001692 0.000000670 0.000000121 6 7 0.000000385 0.000001851 0.000000234 7 7 0.000001267 0.000001339 0.000000210 8 7 0.000000577 0.000001797 0.000000159 9 7 0.000000096 -0.000000005 0.000000023 10 7 -0.000001689 -0.000001540 -0.000000272 11 6 0.000001279 0.000001481 0.000000106 12 6 -0.000000026 0.000002225 0.000000081 13 6 0.000000408 0.000001845 0.000000199 14 6 0.000000749 0.000001132 0.000000141 15 6 -0.000000382 -0.000000037 -0.000000019 16 6 0.000000171 -0.000000916 -0.000000039 17 6 -0.000000400 -0.000001530 -0.000000142 18 6 -0.000001542 -0.000001494 -0.000000219 19 6 -0.000001907 -0.000000380 -0.000000203 20 6 -0.000001044 0.000000183 0.000000001 21 6 -0.000000083 0.000000626 0.000000058 22 6 0.000000564 0.000000112 -0.000000019 23 6 0.000001355 -0.000000732 0.000000059 24 6 0.000000506 -0.000000478 0.000000010 25 6 0.000000017 -0.000000713 -0.000000041 26 6 0.000000508 -0.000001036 -0.000000033 27 6 0.000000057 -0.000001379 -0.000000161 28 6 -0.000000851 -0.000001122 -0.000000178 29 6 -0.000001299 -0.000000738 -0.000000224 30 6 -0.000000923 -0.000000531 -0.000000101 31 6 -0.000001428 -0.000001230 0.000000012 32 1 0.000001721 0.000001124 0.000000221 33 1 -0.000000674 0.000002512 0.000000118 34 1 0.000000904 -0.000000998 -0.000000014 35 1 -0.000001968 -0.000002001 -0.000000299 36 1 -0.000000555 0.000001153 0.000000009 37 1 0.000001974 -0.000001083 0.000000064 38 1 0.000001288 -0.000001094 -0.000000007 39 1 0.000000479 -0.000001495 -0.000000070 40 1 -0.000002133 -0.000000672 -0.000000166 41 1 -0.000001332 -0.000000316 -0.000000082 42 1 -0.000000287 0.000002193 0.000000132 43 1 0.000000966 0.000002393 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002512 RMS 0.000001001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000089 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= 2.64D-11 DEPred=-1.14D-11 R=-2.32D+00 Trust test=-2.32D+00 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.41157693D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27492 0.72508 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 -0.00000 0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 0.00000 -0.00000 0.00000 1.84808 R6 2.59998 0.00000 -0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 -0.00000 0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 0.00000 0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 0.00000 -0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 -0.00000 0.00000 2.53306 R12 2.74567 0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 -0.00000 -0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 -0.00000 0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 -0.00000 0.00000 0.00000 2.04007 R18 2.86819 -0.00000 -0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 -0.00000 0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 -0.00000 0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 -0.00000 0.00000 -0.00000 2.79376 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 -0.00000 0.00000 0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 -0.00000 0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.02159 D91 0.00883 0.00000 -0.00000 0.00000 -0.00000 0.00883 D92 -3.12041 -0.00000 -0.00000 0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 -0.00000 0.00000 3.13434 D94 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 -0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 -0.00000 -0.00000 0.00000 -0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 -0.00000 0.00000 3.12465 D100 -0.01070 0.00000 0.00000 -0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00422 D105 0.00327 0.00000 -0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.962134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708111 5.250737 7.303205 2 9 0 -1.091586 8.017510 3.885212 3 9 0 3.926350 9.708378 4.030402 4 8 0 3.114429 5.636638 4.849331 5 1 0 3.289039 5.419100 3.911997 6 7 0 5.231315 7.470077 0.931280 7 7 0 4.367634 6.040610 2.442218 8 7 0 4.965556 7.083310 3.066981 9 7 0 2.060524 7.508351 8.471415 10 7 0 -0.517463 9.401934 15.385871 11 6 0 4.550980 6.321894 1.164596 12 6 0 5.469475 7.922542 2.151273 13 6 0 4.957406 7.164343 4.517644 14 6 0 3.556739 6.923825 5.050513 15 6 0 2.444230 8.031716 4.946894 16 6 0 1.085431 7.559561 4.605751 17 6 0 0.142501 8.435631 4.209703 18 6 0 0.383101 9.855043 4.363958 19 6 0 1.672068 10.260696 4.334307 20 6 0 2.684706 9.396690 4.460486 21 6 0 3.107308 7.546320 6.302349 22 6 0 2.326273 6.878721 7.363701 23 6 0 1.051721 5.472444 8.871415 24 6 0 1.337749 6.723949 9.342315 25 6 0 0.940412 7.282700 10.649319 26 6 0 0.404819 6.470866 11.657055 27 6 0 0.026009 7.010873 12.875451 28 6 0 0.185211 8.382421 13.105097 29 6 0 0.725776 9.203164 12.109296 30 6 0 1.098990 8.652059 10.893519 31 6 0 -0.203371 8.946369 14.366506 32 1 0 4.181047 5.675189 0.382418 33 1 0 5.988372 8.832219 2.413352 34 1 0 0.853047 6.506348 4.692672 35 1 0 -0.451535 10.488803 4.658534 36 1 0 3.749357 8.320812 6.709089 37 1 0 0.490881 4.681435 9.347174 38 1 0 0.289940 5.404106 11.500375 39 1 0 -0.386436 6.375166 13.650498 40 1 0 0.849686 10.264948 12.289421 41 1 0 1.518068 9.281383 10.117686 42 1 0 5.348613 8.135686 4.806474 43 1 0 5.602516 6.381429 4.924246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213061 0.000000 3 F 5.958388 5.297150 0.000000 4 O 2.854496 4.928350 4.231894 0.000000 5 H 3.745394 5.093361 4.337982 0.977960 0.000000 6 N 7.611824 7.000319 4.039490 4.815997 4.106533 7 N 5.596977 5.982762 4.021142 2.743703 1.926107 8 N 5.649324 6.183139 2.983138 2.948949 2.508855 9 N 2.566268 5.588228 5.295661 4.211119 5.163576 10 N 9.354950 11.597905 12.197871 11.763791 12.728009 11 C 6.849219 6.489639 4.480098 4.013792 3.155272 12 C 6.915837 6.786979 3.016881 4.248661 3.757881 13 C 4.688193 6.141511 2.787937 2.416706 2.489203 14 C 3.360249 4.915384 2.988473 1.375851 1.905802 15 C 3.718590 3.691797 2.418229 2.488992 2.934361 16 C 3.604810 2.338439 3.608221 2.806028 3.149406 17 C 4.707912 1.342792 3.996192 4.132292 4.369072 18 C 5.620894 2.404251 3.561935 5.048829 5.322249 19 C 5.823688 3.587666 2.340769 4.871095 5.121913 20 C 5.120909 4.061213 1.350483 3.804452 4.060454 21 C 2.868652 4.867779 3.241461 2.399625 3.204977 22 C 1.742446 5.007843 4.655973 2.913078 3.869326 23 C 1.714434 5.994442 7.045710 4.523150 5.440981 24 C 2.542732 6.111869 6.619976 4.952347 5.915955 25 C 3.989325 7.100852 7.655704 6.409035 7.374318 26 C 4.705666 8.064296 9.002694 7.374485 8.331319 27 C 6.080910 9.115192 10.036139 8.708930 9.670813 28 C 6.766729 9.315023 9.904765 9.180268 10.145350 29 C 6.299617 8.505536 8.704450 8.434031 9.385371 30 C 4.983009 7.370050 7.497476 7.048899 7.999375 31 C 8.197663 10.559793 11.156626 10.608428 11.573044 32 H 7.361580 6.749569 5.444196 4.592653 3.649545 33 H 7.420129 7.277082 2.763049 4.940171 4.602360 34 H 3.020360 2.591756 4.487403 2.427918 2.779500 35 H 6.252655 2.667392 4.491046 6.024618 6.344376 36 H 3.734303 5.612575 3.021925 3.326654 4.056544 37 H 2.446132 6.592923 8.083358 5.293960 6.157515 38 H 4.432941 8.168794 9.356855 7.229675 8.159554 39 H 6.777875 9.927504 11.056974 9.500633 10.452827 40 H 7.123311 8.913486 8.831027 9.050153 9.980678 41 H 4.919708 6.873965 6.560273 6.602129 7.520915 42 H 5.273504 6.506831 2.257981 3.352411 3.524453 43 H 4.701521 6.969028 3.831068 2.598251 2.702388 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179793 6.620290 6.150429 0.000000 10 N 15.675321 14.237303 13.681906 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408453 12 C 1.322811 2.200085 1.340435 7.192823 14.600911 13 C 3.609779 2.432694 1.452947 4.913510 12.373332 14 C 4.480030 2.870683 2.438155 3.779273 11.382432 15 C 4.920207 3.733280 3.284910 3.583768 10.937155 16 C 5.540586 4.214373 4.201190 3.987078 11.053262 17 C 6.129958 5.168353 5.137747 4.764541 11.237260 18 C 6.401290 5.841188 5.510313 5.019155 11.067921 19 C 5.660069 5.353055 4.748575 4.984171 11.299052 20 C 4.759449 4.262502 3.534949 4.476939 11.384987 21 C 5.776296 4.330842 3.759663 2.408744 9.954529 22 C 7.082726 5.393568 5.046729 1.301571 8.877423 23 C 9.192675 7.256215 7.183623 2.307075 7.767970 24 C 9.298498 7.566933 7.257405 1.377009 6.865711 25 C 10.624840 8.980264 8.586815 2.459437 5.389942 26 C 11.804056 10.040032 9.744987 3.737116 4.831753 27 C 13.037227 11.342110 10.982279 4.876706 3.509237 28 C 13.209744 11.690754 11.193889 5.074623 2.595205 29 C 12.175858 10.803577 10.209455 4.229435 3.510142 30 C 10.849857 9.430174 8.869386 2.845910 4.832852 31 C 14.567792 13.096800 12.564556 6.476513 1.159869 32 H 2.150799 2.100267 3.131316 8.560898 16.157605 33 H 2.150605 3.228113 2.128866 7.340351 14.523661 34 H 5.852014 4.199258 4.459651 4.091566 11.162760 35 H 7.436392 6.922635 6.593581 5.452669 10.782457 36 H 6.025199 4.877271 4.034290 2.572556 9.729395 37 H 10.053632 8.034612 8.076667 3.349953 7.730830 38 H 11.848679 9.954041 9.787913 4.091138 5.633081 39 H 13.947632 12.179435 11.880914 5.839059 3.491420 40 H 12.490690 11.277783 10.588513 4.862317 3.493120 41 H 10.072690 8.805422 8.150408 2.479538 5.649043 42 H 3.933691 3.307774 2.068832 4.963554 12.162970 43 H 4.155325 2.793127 2.085135 5.137905 12.490924 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056006 3.614081 1.517783 0.000000 15 C 4.654854 4.120621 2.693073 1.573478 0.000000 16 C 5.038194 5.037465 3.893089 2.590238 1.478392 17 C 5.759796 5.733851 4.989419 3.827471 2.450419 18 C 6.331688 5.873817 5.309213 4.374399 2.812932 19 C 5.818020 4.965169 4.518236 3.898671 2.437181 20 C 4.878549 3.906471 3.186190 2.687682 1.468869 21 C 5.475391 4.790908 2.598834 1.468530 1.585098 22 C 6.609712 6.175653 3.886449 2.620481 2.680348 23 C 8.506553 8.407130 6.088696 4.793841 4.887823 24 C 8.795543 8.379669 6.047587 4.835642 4.717444 25 C 10.194083 9.650833 7.331281 6.190363 5.944757 26 C 11.282931 10.868210 8.495773 7.333906 7.184825 27 C 12.573551 12.061113 9.705420 8.585062 8.351762 28 C 12.879490 12.170505 9.899591 8.852741 8.472452 29 C 11.946563 11.104273 8.927299 7.939531 7.458242 30 C 10.582904 9.801030 7.599504 6.570239 6.128364 31 C 14.275229 13.507084 11.260965 10.247773 9.827282 32 H 1.080222 3.136797 4.463228 4.872367 5.422563 33 H 3.150749 1.079561 2.876238 4.063179 4.429513 34 H 5.114299 5.456713 4.160451 2.759037 2.218837 35 H 7.388904 6.923180 6.350475 5.378567 3.808660 36 H 5.948081 4.887853 2.756670 2.177050 2.211846 37 H 9.280630 9.331247 7.031290 5.734902 5.865358 38 H 11.217269 10.980702 8.581504 7.387980 7.381965 39 H 13.426789 12.996855 10.610771 9.476782 9.301051 40 H 12.369680 11.384699 9.321354 8.419800 7.838533 41 H 9.905300 8.995766 6.904447 5.948992 5.399679 42 H 4.146002 2.666483 1.086265 2.176918 2.909633 43 H 3.904388 3.175234 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777401 2.384526 1.351617 0.000000 20 C 2.440046 2.729346 2.348784 1.337109 0.000000 21 C 2.639432 3.736324 4.063109 3.647045 2.644791 22 C 3.099923 4.140113 4.651114 4.587261 3.859702 23 C 4.749008 5.598099 6.322293 6.625521 6.125572 24 C 4.816321 5.540954 5.958115 6.140072 5.726263 25 C 6.051644 6.590490 6.814198 7.020196 6.768542 26 C 7.167244 7.706631 8.040049 8.342144 8.096229 27 C 8.355320 8.782863 8.981221 9.285580 9.141795 28 C 8.586407 8.895655 8.866526 9.092052 9.055689 29 C 7.689862 7.958196 7.780272 7.903436 7.898047 30 C 6.381988 6.755376 6.677936 6.777860 6.667299 31 C 9.942666 10.175516 10.060845 10.290274 10.328263 32 H 5.565090 6.211119 6.910009 6.552806 5.720074 33 H 5.519520 6.128489 6.022466 4.935696 3.927289 34 H 1.082042 2.111934 3.397449 3.859319 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478510 4.389706 4.380089 3.703764 2.710573 37 H 5.578369 6.372516 7.184029 7.592904 7.136261 38 H 7.267368 7.897201 8.411181 8.766372 8.440122 39 H 9.239948 9.677494 9.946937 10.301757 10.149770 40 H 8.149447 8.314346 7.949760 7.997510 8.087855 41 H 5.790793 6.124683 5.892590 5.867729 5.777391 42 H 4.306614 5.248781 5.273359 4.272656 2.967531 43 H 4.679048 5.877251 6.294617 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093679 4.721358 3.029046 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450846 6.309428 5.209882 4.270527 2.794738 29 C 6.491338 5.521349 4.950594 3.765263 2.421938 30 C 5.131749 4.136492 3.768433 2.486132 1.399973 31 C 8.829008 7.727454 6.621136 5.705848 4.230073 32 H 6.300763 7.323045 9.049687 9.458540 10.885543 33 H 5.007831 6.460115 8.795749 8.607185 9.783357 34 H 2.958765 3.073021 4.309330 4.679900 6.007662 35 H 4.901602 5.297815 6.721012 6.270046 6.935857 36 H 1.085128 2.129157 4.479519 3.911483 4.949067 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288571 4.840787 2.737958 2.738086 2.162528 39 H 8.220288 6.865578 5.071768 4.653483 3.404588 40 H 6.952182 6.157074 5.889964 4.632744 3.404698 41 H 4.482514 3.743049 4.034686 2.678467 2.147337 42 H 2.758340 4.153782 6.486900 6.217224 7.368762 43 H 3.079318 4.114852 6.092301 6.150194 7.438008 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399723 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386044 0.000000 31 C 3.720099 2.453978 1.435335 2.454436 3.720807 32 H 11.916813 13.233452 13.607437 12.724196 11.350950 33 H 11.054326 12.178777 12.173431 11.038291 9.790391 34 H 6.978882 8.239928 8.644915 7.892739 6.566207 35 H 8.115199 8.935422 8.728501 7.651980 6.682275 36 H 6.252248 7.321426 7.322285 6.251626 4.964235 37 H 2.923187 4.253366 5.283249 5.303822 4.304282 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157154 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610643 9.731582 9.776949 8.708693 7.441643 43 H 8.506161 9.732178 10.013864 9.130702 7.814712 31 32 33 34 35 31 C 0.000000 32 H 15.015940 0.000000 33 H 13.462118 4.166288 0.000000 34 H 10.032587 5.508601 6.080834 0.000000 35 H 9.832874 7.932015 7.018371 4.190830 0.000000 36 H 8.640106 6.871130 4.871148 3.968227 5.152908 37 H 6.623092 9.745343 9.773910 5.012571 7.523100 38 H 4.583197 11.782324 11.260466 6.919310 8.556560 39 H 2.675307 14.049690 13.150998 9.044123 9.888461 40 H 2.676166 13.188653 11.224775 8.475712 7.744271 41 H 4.596527 10.717814 8.918640 6.129752 5.927862 42 H 11.084942 5.195144 2.573225 4.783074 6.261051 43 H 11.377325 4.811190 3.529851 4.756752 7.320701 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590233 2.280111 0.000000 39 H 8.311046 4.707123 2.454275 0.000000 40 H 6.582391 6.321486 4.956177 4.302434 0.000000 41 H 4.185676 4.775807 4.295743 4.955199 2.475998 42 H 2.492355 7.493154 8.823832 10.686766 8.987135 43 H 3.221966 6.970013 8.510235 10.583716 9.587331 41 42 43 41 H 0.000000 42 H 6.647907 0.000000 43 H 7.215558 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252953 0.0642916 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3155655361 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2814345319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000001 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2655. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1277 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2655. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2653 2494. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 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 0.000001685 -0.000000268 0.000000120 2 9 -0.000000184 -0.000002495 -0.000000175 3 9 -0.000001330 0.000001140 -0.000000051 4 8 0.000001496 0.000000532 0.000000182 5 1 0.000001696 0.000000671 0.000000136 6 7 0.000000372 0.000001898 0.000000213 7 7 0.000001264 0.000001346 0.000000201 8 7 0.000000590 0.000001817 0.000000147 9 7 0.000000030 0.000000028 0.000000002 10 7 -0.000001744 -0.000001504 -0.000000245 11 6 0.000001228 0.000001467 0.000000127 12 6 0.000000029 0.000002178 0.000000112 13 6 0.000000419 0.000001858 0.000000202 14 6 0.000000680 0.000001114 0.000000104 15 6 -0.000000337 -0.000000122 -0.000000023 16 6 0.000000190 -0.000000907 -0.000000062 17 6 -0.000000398 -0.000001576 -0.000000142 18 6 -0.000001555 -0.000001421 -0.000000169 19 6 -0.000001953 -0.000000361 -0.000000165 20 6 -0.000001092 0.000000163 -0.000000026 21 6 -0.000000050 0.000000641 0.000000032 22 6 0.000000541 0.000000119 0.000000001 23 6 0.000001384 -0.000000752 0.000000059 24 6 0.000000510 -0.000000484 0.000000000 25 6 0.000000027 -0.000000728 -0.000000024 26 6 0.000000586 -0.000001065 0.000000001 27 6 0.000000134 -0.000001294 -0.000000105 28 6 -0.000000892 -0.000001081 -0.000000121 29 6 -0.000001437 -0.000000758 -0.000000176 30 6 -0.000000983 -0.000000506 -0.000000109 31 6 -0.000001346 -0.000001329 -0.000000169 32 1 0.000001703 0.000001132 0.000000215 33 1 -0.000000666 0.000002501 0.000000119 34 1 0.000000908 -0.000000986 -0.000000016 35 1 -0.000001947 -0.000002025 -0.000000273 36 1 -0.000000528 0.000001147 0.000000028 37 1 0.000001978 -0.000001079 0.000000065 38 1 0.000001366 -0.000001106 0.000000021 39 1 0.000000545 -0.000001509 -0.000000060 40 1 -0.000002213 -0.000000672 -0.000000212 41 1 -0.000001388 -0.000000300 -0.000000120 42 1 -0.000000287 0.000002182 0.000000129 43 1 0.000000969 0.000002391 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002501 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000034 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= -1.32D-11 DEPred=-1.96D-11 R= 6.72D-01 Trust test= 6.72D-01 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.29787979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83458 0.16542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 -0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 0.00000 0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 0.00000 -0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 0.00000 -0.00000 -0.00000 2.55991 R10 2.49634 0.00000 -0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 -0.00000 -0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 0.00000 -0.00000 0.00000 0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 -0.00000 -0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 -0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 R20 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 -0.00000 -0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79376 -0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 -0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 0.00000 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1.79411 0.00000 -0.00000 0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 0.00000 -0.00000 0.00000 0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 -0.00000 -0.00000 -0.00000 2.27741 A8 1.94966 -0.00000 -0.00000 0.00000 0.00000 1.94966 A9 2.00061 0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 0.00000 -0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 -0.00000 0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 -0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 0.00000 -0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 -0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87610 A20 1.90611 -0.00000 -0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 0.00000 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2.11846 A59 2.08780 -0.00000 -0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A61 2.10760 -0.00000 -0.00000 -0.00000 -0.00000 2.10760 A62 2.10230 -0.00000 -0.00000 0.00000 -0.00000 2.10230 A63 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 0.00000 -0.00000 0.00000 0.00000 2.08874 A65 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A66 2.09513 0.00000 -0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A68 2.09253 0.00000 -0.00000 0.00000 0.00000 2.09253 A69 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 -0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 -0.00000 -0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 0.00000 -0.00000 0.00000 0.00000 2.07958 A75 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 A77 3.14155 -0.00000 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0.00000 0.00883 D92 -3.12041 0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 -0.00000 -0.00000 -0.00000 -0.00000 3.13434 D94 -0.00618 -0.00000 -0.00000 -0.00000 -0.00000 -0.00618 D95 -0.00685 -0.00000 -0.00000 -0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 -0.00000 0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 0.00000 -0.00000 0.00000 0.00000 3.12465 D100 -0.01070 0.00000 -0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D103 3.13404 -0.00000 -0.00000 0.00000 0.00000 3.13404 D104 -0.00422 -0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D105 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D109 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 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=-3.478559D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708116 5.250735 7.303206 2 9 0 -1.091589 8.017512 3.885228 3 9 0 3.926347 9.708376 4.030394 4 8 0 3.114430 5.636636 4.849329 5 1 0 3.289036 5.419100 3.911994 6 7 0 5.231320 7.470077 0.931278 7 7 0 4.367627 6.040615 2.442214 8 7 0 4.965556 7.083310 3.066978 9 7 0 2.060527 7.508349 8.471415 10 7 0 -0.517473 9.401940 15.385863 11 6 0 4.550977 6.321899 1.164592 12 6 0 5.469482 7.922540 2.151272 13 6 0 4.957406 7.164342 4.517641 14 6 0 3.556740 6.923824 5.050511 15 6 0 2.444232 8.031713 4.946895 16 6 0 1.085431 7.559560 4.605755 17 6 0 0.142499 8.435631 4.209715 18 6 0 0.383101 9.855043 4.363974 19 6 0 1.672067 10.260694 4.334317 20 6 0 2.684706 9.396688 4.460487 21 6 0 3.107311 7.546318 6.302348 22 6 0 2.326278 6.878719 7.363702 23 6 0 1.051725 5.472443 8.871416 24 6 0 1.337753 6.723947 9.342315 25 6 0 0.940413 7.282700 10.649318 26 6 0 0.404820 6.470866 11.657054 27 6 0 0.026007 7.010875 12.875449 28 6 0 0.185207 8.382423 13.105093 29 6 0 0.725772 9.203166 12.109291 30 6 0 1.098989 8.652060 10.893516 31 6 0 -0.203379 8.946373 14.366500 32 1 0 4.181039 5.675197 0.382413 33 1 0 5.988385 8.832213 2.413351 34 1 0 0.853048 6.506347 4.692674 35 1 0 -0.451534 10.488803 4.658558 36 1 0 3.749361 8.320809 6.709088 37 1 0 0.490885 4.681433 9.347175 38 1 0 0.289943 5.404106 11.500376 39 1 0 -0.386438 6.375168 13.650496 40 1 0 0.849679 10.264951 12.289415 41 1 0 1.518067 9.281383 10.117683 42 1 0 5.348613 8.135685 4.806472 43 1 0 5.602517 6.381428 4.924242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213059 0.000000 3 F 5.958390 5.297148 0.000000 4 O 2.854497 4.928352 4.231894 0.000000 5 H 3.745395 5.093362 4.337980 0.977960 0.000000 6 N 7.611828 7.000335 4.039487 4.816000 4.106536 7 N 5.596978 5.982763 4.021133 2.743703 1.926108 8 N 5.649325 6.183145 2.983135 2.948950 2.508857 9 N 2.566267 5.588219 5.295665 4.211120 5.163576 10 N 9.354950 11.597881 12.197874 11.763792 12.728009 11 C 6.849222 6.489647 4.480090 4.013794 3.155274 12 C 6.915840 6.786994 3.016882 4.248663 3.757884 13 C 4.688194 6.141514 2.787938 2.416706 2.489204 14 C 3.360249 4.915384 2.988474 1.375851 1.905802 15 C 3.718590 3.691797 2.418230 2.488992 2.934359 16 C 3.604810 2.338439 3.608220 2.806029 3.149404 17 C 4.707909 1.342792 3.996190 4.132294 4.369072 18 C 5.620890 2.404252 3.561935 5.048830 5.322249 19 C 5.823685 3.587666 2.340770 4.871095 5.121912 20 C 5.120909 4.061213 1.350482 3.804452 4.060452 21 C 2.868652 4.867777 3.241464 2.399625 3.204976 22 C 1.742446 5.007838 4.655977 2.913078 3.869326 23 C 1.714434 5.994434 7.045713 4.523151 5.440981 24 C 2.542732 6.111858 6.619980 4.952348 5.915955 25 C 3.989325 7.100837 7.655707 6.409036 7.374318 26 C 4.705666 8.064281 9.002698 7.374486 8.331319 27 C 6.080910 9.115174 10.036142 8.708931 9.670813 28 C 6.766728 9.315002 9.904769 9.180269 10.145349 29 C 6.299617 8.505515 8.704453 8.434031 9.385370 30 C 4.983008 7.370032 7.497480 7.048899 7.999374 31 C 8.197663 10.559771 11.156630 10.608429 11.573043 32 H 7.361582 6.749575 5.444186 4.592655 3.649547 33 H 7.420133 7.277101 2.763058 4.940174 4.602364 34 H 3.020362 2.591756 4.487401 2.427918 2.779498 35 H 6.252648 2.667393 4.491046 6.024617 6.344376 36 H 3.734303 5.612572 3.021931 3.326654 4.056544 37 H 2.446133 6.592914 8.083361 5.293961 6.157516 38 H 4.432942 8.168782 9.356859 7.229677 8.159555 39 H 6.777875 9.927486 11.056977 9.500634 10.452828 40 H 7.123310 8.913465 8.831030 9.050153 9.980677 41 H 4.919708 6.873948 6.560276 6.602129 7.520914 42 H 5.273504 6.506832 2.257985 3.352411 3.524455 43 H 4.701521 6.969030 3.831070 2.598251 2.702391 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186649 1.354645 0.000000 9 N 8.179796 6.620289 6.150430 0.000000 10 N 15.675323 14.237302 13.681907 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810228 15.408452 12 C 1.322811 2.200085 1.340435 7.192826 14.600913 13 C 3.609778 2.432694 1.452947 4.913510 12.373335 14 C 4.480032 2.870681 2.438155 3.779274 11.382433 15 C 4.920211 3.733276 3.284910 3.583767 10.937151 16 C 5.540594 4.214370 4.201192 3.987074 11.053253 17 C 6.129971 5.168352 5.137752 4.764532 11.237242 18 C 6.401304 5.841187 5.510317 5.019144 11.067898 19 C 5.660079 5.353052 4.748577 4.984164 11.299036 20 C 4.759453 4.262497 3.534949 4.476937 11.384982 21 C 5.776298 4.330840 3.759663 2.408744 9.954529 22 C 7.082729 5.393567 5.046730 1.301571 8.877423 23 C 9.192679 7.256215 7.183625 2.307076 7.767970 24 C 9.298501 7.566933 7.257406 1.377009 6.865711 25 C 10.624843 8.980263 8.586816 2.459437 5.389942 26 C 11.804059 10.040032 9.744989 3.737116 4.831753 27 C 13.037230 11.342110 10.982280 4.876706 3.509237 28 C 13.209746 11.690753 11.193890 5.074623 2.595205 29 C 12.175859 10.803575 10.209456 4.229435 3.510141 30 C 10.849858 9.430172 8.869386 2.845910 4.832852 31 C 14.567793 13.096799 12.564557 6.476513 1.159869 32 H 2.150799 2.100267 3.131315 8.560897 16.157603 33 H 2.150605 3.228113 2.128866 7.340356 14.523665 34 H 5.852020 4.199255 4.459652 4.091565 11.162755 35 H 7.436407 6.922634 6.593586 5.452654 10.782426 36 H 6.025200 4.877269 4.034290 2.572557 9.729396 37 H 10.053636 8.034612 8.076668 3.349953 7.730830 38 H 11.848682 9.954042 9.787915 4.091138 5.633081 39 H 13.947635 12.179435 11.880915 5.839059 3.491421 40 H 12.490691 11.277781 10.588513 4.862317 3.493120 41 H 10.072691 8.805419 8.150408 2.479539 5.649043 42 H 3.933690 3.307774 2.068831 4.963554 12.162972 43 H 4.155323 2.793130 2.085135 5.137906 12.490928 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481068 2.537082 0.000000 14 C 4.056006 3.614084 1.517783 0.000000 15 C 4.654853 4.120627 2.693072 1.573477 0.000000 16 C 5.038195 5.037474 3.893090 2.590238 1.478392 17 C 5.759802 5.733864 4.989421 3.827472 2.450420 18 C 6.331694 5.873832 5.309214 4.374399 2.812932 19 C 5.818023 4.965180 4.518236 3.898671 2.437180 20 C 4.878548 3.906478 3.186190 2.687682 1.468869 21 C 5.475391 4.790911 2.598834 1.468530 1.585098 22 C 6.609712 6.175656 3.886449 2.620482 2.680348 23 C 8.506555 8.407133 6.088697 4.793842 4.887822 24 C 8.795544 8.379672 6.047588 4.835642 4.717443 25 C 10.194083 9.650836 7.331282 6.190363 5.944755 26 C 11.282933 10.868213 8.495774 7.333907 7.184823 27 C 12.573552 12.061116 9.705421 8.585063 8.351760 28 C 12.879490 12.170508 9.899593 8.852742 8.472449 29 C 11.946562 11.104276 8.927300 7.939532 7.458239 30 C 10.582903 9.801033 7.599505 6.570240 6.128361 31 C 14.275229 13.507087 11.260967 10.247774 9.827279 32 H 1.080222 3.136797 4.463228 4.872366 5.422560 33 H 3.150749 1.079561 2.876238 4.063183 4.429522 34 H 5.114300 5.456720 4.160451 2.759038 2.218837 35 H 7.388910 6.923194 6.350475 5.378565 3.808659 36 H 5.948081 4.887855 2.756670 2.177050 2.211846 37 H 9.280633 9.331250 7.031291 5.734903 5.865357 38 H 11.217272 10.980705 8.581506 7.387981 7.381964 39 H 13.426790 12.996858 10.610773 9.476783 9.301049 40 H 12.369678 11.384701 9.321355 8.419800 7.838530 41 H 9.905298 8.995768 6.904447 5.948992 5.399676 42 H 4.146002 2.666482 1.086265 2.176918 2.909632 43 H 3.904389 3.175231 1.092908 2.120222 3.563527 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.412668 1.447900 0.000000 19 C 2.777400 2.384525 1.351617 0.000000 20 C 2.440046 2.729346 2.348785 1.337109 0.000000 21 C 2.639432 3.736322 4.063106 3.647042 2.644791 22 C 3.099921 4.140108 4.651108 4.587256 3.859701 23 C 4.749006 5.598092 6.322284 6.625515 6.125571 24 C 4.816317 5.540945 5.958103 6.140064 5.726261 25 C 6.051639 6.590478 6.814183 7.020185 6.768539 26 C 7.167238 7.706619 8.040034 8.342134 8.096227 27 C 8.355314 8.782849 8.981203 9.285568 9.141792 28 C 8.586399 8.895639 8.866506 9.092039 9.055685 29 C 7.689854 7.958180 7.780251 7.903421 7.898042 30 C 6.381981 6.755361 6.677917 6.777847 6.667295 31 C 9.942657 10.175499 10.060823 10.290260 10.328258 32 H 5.565090 6.211122 6.910012 6.552806 5.720070 33 H 5.519532 6.128506 6.022485 4.935714 3.927302 34 H 1.082042 2.111934 3.397449 3.859318 3.429717 35 H 3.308401 2.183998 1.088598 2.160289 3.326852 36 H 3.478509 4.389703 4.380084 3.703760 2.710574 37 H 5.578366 6.372509 7.184020 7.592898 7.136260 38 H 7.267364 7.897191 8.411168 8.766363 8.440120 39 H 9.239941 9.677480 9.946919 10.301745 10.149767 40 H 8.149438 8.314329 7.949738 7.997495 8.087849 41 H 5.790786 6.124668 5.892571 5.867716 5.777387 42 H 4.306614 5.248782 5.273359 4.272656 2.967531 43 H 4.679048 5.877253 6.294618 5.553842 4.221432 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.889280 2.423902 0.000000 24 C 3.612343 2.217216 1.367414 0.000000 25 C 4.864266 3.588745 2.539755 1.475920 0.000000 26 C 6.093680 4.721358 3.029046 2.508472 1.400524 27 C 7.279202 5.973949 4.410346 3.779688 2.421918 28 C 7.450846 6.309428 5.209881 4.270527 2.794738 29 C 6.491338 5.521349 4.950594 3.765263 2.421938 30 C 5.131749 4.136492 3.768433 2.486132 1.399973 31 C 8.829008 7.727454 6.621136 5.705848 4.230073 32 H 6.300763 7.323045 9.049689 9.458540 10.885543 33 H 5.007835 6.460119 8.795753 8.607189 9.783361 34 H 2.958766 3.073021 4.309329 4.679899 6.007659 35 H 4.901596 5.297806 6.720999 6.270029 6.935835 36 H 1.085128 2.129157 4.479519 3.911484 4.949067 37 H 4.931959 3.482944 1.080086 2.211125 2.943508 38 H 6.288571 4.840787 2.737958 2.738086 2.162528 39 H 8.220289 6.865579 5.071768 4.653483 3.404588 40 H 6.952182 6.157074 5.889964 4.632744 3.404698 41 H 4.482514 3.743049 4.034685 2.678467 2.147337 42 H 2.758339 4.153781 6.486900 6.217224 7.368762 43 H 3.079318 4.114852 6.092302 6.150195 7.438010 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788009 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408064 1.386044 0.000000 31 C 3.720100 2.453978 1.435335 2.454436 3.720807 32 H 11.916814 13.233452 13.607436 12.724194 11.350948 33 H 11.054330 12.178781 12.173435 11.038295 9.790395 34 H 6.978880 8.239924 8.644910 7.892734 6.566203 35 H 8.115178 8.935397 8.728472 7.651950 6.682249 36 H 6.252249 7.321427 7.322286 6.251627 4.964236 37 H 2.923187 4.253366 5.283249 5.303822 4.304282 38 H 1.084307 2.131242 3.384739 3.872155 3.401770 39 H 2.146871 1.083943 2.157155 3.407330 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144844 1.083324 42 H 8.610644 9.731584 9.776950 8.708694 7.441643 43 H 8.506163 9.732181 10.013868 9.130705 7.814714 31 32 33 34 35 31 C 0.000000 32 H 15.015938 0.000000 33 H 13.462123 4.166288 0.000000 34 H 10.032582 5.508601 6.080843 0.000000 35 H 9.832844 7.932020 7.018390 4.190829 0.000000 36 H 8.640107 6.871129 4.871151 3.968227 5.152901 37 H 6.623092 9.745346 9.773914 5.012570 7.523086 38 H 4.583197 11.782326 11.260470 6.919309 8.556542 39 H 2.675307 14.049691 13.151002 9.044120 9.888436 40 H 2.676166 13.188649 11.224779 8.475706 7.744240 41 H 4.596527 10.717811 8.918645 6.129747 5.927835 42 H 11.084944 5.195144 2.573225 4.783075 6.261050 43 H 11.377329 4.811192 3.529847 4.756752 7.320700 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590233 2.280112 0.000000 39 H 8.311047 4.707123 2.454275 0.000000 40 H 6.582392 6.321485 4.956178 4.302434 0.000000 41 H 4.185677 4.775807 4.295743 4.955199 2.475998 42 H 2.492354 7.493155 8.823832 10.686767 8.987136 43 H 3.221966 6.970015 8.510237 10.583720 9.587334 41 42 43 41 H 0.000000 42 H 6.647907 0.000000 43 H 7.215560 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252956 0.0642917 0.0619200 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3157381945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2816071849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= 0.000006 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2635 647. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1707 219. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001642 -0.000000287 0.000000047 2 9 -0.000000163 -0.000002516 -0.000000212 3 9 -0.000001376 0.000001127 0.000000032 4 8 0.000001497 0.000000542 0.000000164 5 1 0.000001713 0.000000670 0.000000159 6 7 0.000000384 0.000001899 0.000000173 7 7 0.000001387 0.000001334 0.000000207 8 7 0.000000596 0.000001808 0.000000201 9 7 -0.000000009 0.000000010 0.000000042 10 7 -0.000001692 -0.000001539 -0.000000257 11 6 0.000001227 0.000001449 0.000000153 12 6 -0.000000113 0.000002186 0.000000123 13 6 0.000000408 0.000001877 0.000000146 14 6 0.000000704 0.000001016 0.000000122 15 6 -0.000000322 0.000000053 -0.000000016 16 6 0.000000164 -0.000000907 -0.000000016 17 6 -0.000000475 -0.000001533 -0.000000127 18 6 -0.000001523 -0.000001502 -0.000000250 19 6 -0.000001774 -0.000000421 -0.000000191 20 6 -0.000001166 0.000000221 -0.000000022 21 6 0.000000004 0.000000622 0.000000040 22 6 0.000000505 0.000000097 0.000000050 23 6 0.000001417 -0.000000695 0.000000048 24 6 0.000000523 -0.000000446 -0.000000006 25 6 0.000000013 -0.000000697 -0.000000044 26 6 0.000000558 -0.000001013 -0.000000053 27 6 0.000000106 -0.000001317 -0.000000109 28 6 -0.000000855 -0.000001140 -0.000000184 29 6 -0.000001376 -0.000000752 -0.000000207 30 6 -0.000000959 -0.000000577 -0.000000120 31 6 -0.000001417 -0.000001251 -0.000000035 32 1 0.000001722 0.000001116 0.000000196 33 1 -0.000000691 0.000002544 0.000000125 34 1 0.000000885 -0.000001050 -0.000000005 35 1 -0.000001986 -0.000001988 -0.000000311 36 1 -0.000000535 0.000001153 0.000000026 37 1 0.000001989 -0.000001084 0.000000064 38 1 0.000001338 -0.000001112 0.000000013 39 1 0.000000528 -0.000001496 -0.000000050 40 1 -0.000002181 -0.000000669 -0.000000180 41 1 -0.000001373 -0.000000310 -0.000000108 42 1 -0.000000289 0.000002198 0.000000133 43 1 0.000000965 0.000002381 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002544 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000048 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= 1.18D-11 DEPred=-3.48D-12 R=-3.40D+00 Trust test=-3.40D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-6.58439373D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 -0.00000 0.00000 -0.00000 -0.00000 3.29275 R2 3.23981 0.00000 0.00000 -0.00000 -0.00000 3.23981 R3 2.53751 0.00000 0.00000 0.00000 0.00000 2.53751 R4 2.55204 -0.00000 0.00000 0.00000 0.00000 2.55204 R5 1.84808 0.00000 0.00000 0.00000 0.00000 1.84808 R6 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R7 2.56029 -0.00000 0.00000 -0.00000 -0.00000 2.56029 R8 2.49975 -0.00000 0.00000 0.00000 0.00000 2.49975 R9 2.55991 0.00000 0.00000 0.00000 0.00000 2.55991 R10 2.49634 0.00000 0.00000 0.00000 0.00000 2.49634 R11 2.53306 0.00000 0.00000 0.00000 0.00000 2.53306 R12 2.74567 -0.00000 0.00000 -0.00000 -0.00000 2.74567 R13 2.45961 0.00000 0.00000 0.00000 0.00000 2.45961 R14 2.60217 -0.00000 0.00000 -0.00000 -0.00000 2.60217 R15 2.19184 -0.00000 0.00000 -0.00000 -0.00000 2.19184 R16 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 -0.00000 0.00000 -0.00000 -0.00000 2.86819 R19 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R20 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R21 2.97344 -0.00000 0.00000 0.00000 0.00000 2.97344 R22 2.77512 -0.00000 0.00000 -0.00000 -0.00000 2.77512 R23 2.79376 -0.00000 0.00000 -0.00000 -0.00000 2.79375 R24 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 R25 2.99540 0.00000 0.00000 0.00000 0.00000 2.99540 R26 2.54480 0.00000 0.00000 0.00000 0.00000 2.54480 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73613 -0.00000 0.00000 -0.00000 -0.00000 2.73613 R29 2.55419 0.00000 0.00000 0.00000 0.00000 2.55419 R30 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R31 2.52677 0.00000 0.00000 0.00000 0.00000 2.52677 R32 2.79154 -0.00000 0.00000 -0.00000 -0.00000 2.79154 R33 2.05059 -0.00000 0.00000 0.00000 0.00000 2.05059 R34 2.58404 0.00000 0.00000 0.00000 0.00000 2.58404 R35 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R36 2.78908 -0.00000 0.00000 0.00000 0.00000 2.78908 R37 2.64661 -0.00000 0.00000 0.00000 0.00000 2.64661 R38 2.64557 -0.00000 0.00000 -0.00000 -0.00000 2.64557 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R42 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 R43 2.64389 0.00000 0.00000 0.00000 0.00000 2.64389 R44 2.71239 0.00000 0.00000 0.00000 0.00000 2.71239 R45 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R46 2.04857 0.00000 0.00000 0.00000 0.00000 2.04857 R47 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.86592 -0.00000 0.00000 0.00000 0.00000 1.86592 A3 1.79411 0.00000 0.00000 -0.00000 -0.00000 1.79410 A4 1.79353 0.00000 0.00000 -0.00000 -0.00000 1.79353 A5 1.91005 -0.00000 0.00000 -0.00000 -0.00000 1.91005 A6 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A7 2.27741 0.00000 0.00000 0.00000 0.00000 2.27741 A8 1.94966 -0.00000 0.00000 0.00000 0.00000 1.94966 A9 2.00061 -0.00000 0.00000 0.00000 0.00000 2.00061 A10 2.15871 0.00000 0.00000 -0.00000 -0.00000 2.15871 A11 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A12 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 A13 2.21262 -0.00000 0.00000 -0.00000 -0.00000 2.21262 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A16 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A17 1.90518 -0.00000 0.00000 -0.00000 -0.00000 1.90518 A18 1.96135 -0.00000 0.00000 0.00000 0.00000 1.96135 A19 1.87610 0.00000 0.00000 -0.00000 -0.00000 1.87610 A20 1.90611 -0.00000 0.00000 0.00000 0.00000 1.90611 A21 1.97533 0.00000 0.00000 -0.00000 -0.00000 1.97533 A22 2.00623 0.00000 0.00000 -0.00000 -0.00000 2.00622 A23 2.00737 -0.00000 0.00000 -0.00000 -0.00000 2.00736 A24 2.11506 -0.00000 0.00000 0.00000 0.00000 2.11506 A25 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A26 2.02658 0.00000 0.00000 -0.00000 -0.00000 2.02658 A27 2.16561 -0.00000 0.00000 -0.00000 -0.00000 2.16561 A28 1.95071 -0.00000 0.00000 0.00000 0.00000 1.95071 A29 2.07602 0.00000 0.00000 0.00001 0.00001 2.07603 A30 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A31 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A32 2.08256 0.00000 0.00000 0.00000 0.00000 2.08256 A33 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A34 2.10833 -0.00000 0.00000 -0.00000 -0.00000 2.10833 A35 2.07570 -0.00000 0.00000 0.00000 0.00000 2.07570 A36 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 A37 2.03795 0.00000 0.00000 0.00000 0.00000 2.03796 A38 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 A39 2.16806 -0.00000 0.00000 -0.00000 -0.00000 2.16805 A40 2.12495 -0.00000 0.00000 -0.00001 -0.00001 2.12495 A41 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 A42 2.11427 -0.00000 0.00000 -0.00000 -0.00000 2.11427 A43 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A44 2.19285 0.00000 0.00000 0.00000 0.00000 2.19285 A45 2.02749 -0.00000 0.00000 -0.00000 -0.00000 2.02749 A46 2.13129 0.00000 0.00000 0.00001 0.00001 2.13130 A47 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A48 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 A49 1.99224 0.00000 0.00000 0.00000 0.00000 1.99224 A50 2.19552 0.00000 0.00000 0.00000 0.00000 2.19552 A51 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A52 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A53 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A54 2.24875 -0.00000 0.00000 0.00000 0.00000 2.24876 A55 1.99692 -0.00000 0.00000 -0.00000 -0.00000 1.99692 A56 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07799 A57 2.20823 0.00000 0.00000 0.00000 0.00000 2.20823 A58 2.11846 -0.00000 0.00000 0.00000 0.00000 2.11846 A59 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A60 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A61 2.10760 0.00000 0.00000 0.00000 0.00000 2.10760 A62 2.10230 -0.00000 0.00000 0.00000 0.00000 2.10230 A63 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A64 2.08874 -0.00000 0.00000 0.00000 0.00000 2.08874 A65 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A66 2.09513 -0.00000 0.00000 -0.00000 -0.00000 2.09513 A67 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A68 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A69 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A70 2.08875 -0.00000 0.00000 0.00000 0.00000 2.08875 A71 2.09494 -0.00000 0.00000 -0.00000 -0.00000 2.09494 A72 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A73 2.10763 0.00000 0.00000 0.00000 0.00000 2.10763 A74 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A76 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A77 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.13315 -0.00000 0.00000 0.00000 0.00000 3.13315 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12271 0.00000 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-2.58405 D41 2.44633 -0.00000 0.00000 -0.00001 -0.00001 2.44631 D42 -0.10411 -0.00000 0.00000 -0.00001 -0.00001 -0.10412 D43 0.07994 -0.00000 0.00000 0.00001 0.00001 0.07995 D44 2.67474 -0.00000 0.00000 0.00000 0.00000 2.67475 D45 -2.39599 -0.00000 0.00000 0.00001 0.00001 -2.39599 D46 0.19881 -0.00000 0.00000 0.00000 0.00000 0.19881 D47 -2.88748 0.00000 0.00000 0.00001 0.00001 -2.88747 D48 0.27080 0.00000 0.00000 0.00001 0.00001 0.27081 D49 -0.26608 0.00000 0.00000 0.00001 0.00001 -0.26607 D50 2.89221 -0.00000 0.00000 0.00001 0.00001 2.89221 D51 2.29320 0.00000 0.00000 0.00001 0.00001 2.29321 D52 -0.83170 0.00000 0.00000 0.00001 0.00001 -0.83169 D53 0.04288 -0.00000 0.00000 -0.00002 -0.00002 0.04285 D54 3.07869 -0.00000 0.00000 -0.00001 -0.00001 3.07868 D55 -2.52965 -0.00000 0.00000 -0.00002 -0.00002 -2.52966 D56 0.50617 -0.00000 0.00000 -0.00001 -0.00001 0.50616 D57 1.20082 -0.00000 0.00000 -0.00002 -0.00002 1.20079 D58 -2.04655 -0.00000 0.00000 -0.00002 -0.00002 -2.04657 D59 -0.22920 -0.00000 0.00000 -0.00001 -0.00001 -0.22920 D60 -2.56898 -0.00000 0.00000 -0.00001 -0.00001 -2.56899 D61 2.28200 0.00000 0.00000 0.00000 0.00000 2.28200 D62 -0.05779 -0.00000 0.00000 0.00000 0.00000 -0.05778 D63 3.13068 -0.00000 0.00000 -0.00000 -0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 -0.00000 -0.00000 -0.20537 D65 -0.02780 0.00000 0.00000 0.00000 0.00000 -0.02779 D66 2.91935 0.00000 0.00000 0.00000 0.00000 2.91935 D67 -2.84251 0.00000 0.00000 -0.00000 -0.00000 -2.84251 D68 0.47431 0.00000 0.00000 -0.00001 -0.00001 0.47430 D69 0.48988 -0.00000 0.00000 -0.00000 -0.00000 0.48987 D70 -2.47649 -0.00000 0.00000 -0.00001 -0.00001 -2.47649 D71 -0.25570 0.00000 0.00000 0.00000 0.00000 -0.25570 D72 2.69896 0.00000 0.00000 0.00000 0.00000 2.69896 D73 2.78065 -0.00000 0.00000 0.00001 0.00001 2.78066 D74 -0.25188 0.00000 0.00000 0.00001 0.00001 -0.25187 D75 -0.06322 -0.00000 0.00000 -0.00005 -0.00005 -0.06326 D76 3.06197 -0.00000 0.00000 -0.00004 -0.00004 3.06193 D77 1.27098 -0.00000 0.00000 -0.00004 -0.00004 1.27094 D78 -1.88702 -0.00000 0.00000 -0.00004 -0.00004 -1.88705 D79 -2.67951 -0.00000 0.00000 -0.00004 -0.00004 -2.67955 D80 0.44568 -0.00000 0.00000 -0.00004 -0.00004 0.44564 D81 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D82 3.13962 0.00000 0.00000 0.00000 0.00000 3.13963 D83 -3.12179 -0.00000 0.00000 -0.00000 -0.00000 -3.12179 D84 0.00988 0.00000 0.00000 -0.00000 -0.00000 0.00988 D85 -2.95344 -0.00000 0.00000 -0.00003 -0.00003 -2.95346 D86 0.18856 -0.00000 0.00000 -0.00003 -0.00003 0.18853 D87 0.19850 -0.00000 0.00000 -0.00003 -0.00003 0.19847 D88 -2.94269 -0.00000 0.00000 -0.00003 -0.00003 -2.94272 D89 -3.13236 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02159 -0.00000 0.00000 -0.00000 -0.00000 0.02158 D91 0.00883 -0.00000 0.00000 -0.00000 -0.00000 0.00883 D92 -3.12041 0.00000 0.00000 -0.00000 -0.00000 -3.12041 D93 3.13434 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00617 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D99 3.12465 -0.00000 0.00000 0.00000 0.00000 3.12466 D100 -0.01070 -0.00000 0.00000 0.00000 0.00000 -0.01070 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D103 3.13404 -0.00000 0.00000 0.00000 0.00000 3.13404 D104 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.417834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708053 5.250763 7.303187 2 9 0 -1.091580 8.017459 3.885115 3 9 0 3.926334 9.708390 4.030421 4 8 0 3.114436 5.636643 4.849345 5 1 0 3.289059 5.419100 3.912014 6 7 0 5.231334 7.470081 0.931303 7 7 0 4.367664 6.040609 2.442243 8 7 0 4.965567 7.083321 3.067004 9 7 0 2.060507 7.508359 8.471419 10 7 0 -0.517376 9.401911 15.385920 11 6 0 4.551016 6.321889 1.164620 12 6 0 5.469477 7.922558 2.151295 13 6 0 4.957401 7.164364 4.517666 14 6 0 3.556731 6.923838 5.050521 15 6 0 2.444210 8.031714 4.946877 16 6 0 1.085425 7.559541 4.605710 17 6 0 0.142494 8.435597 4.209630 18 6 0 0.383074 9.855012 4.363875 19 6 0 1.672037 10.260684 4.334254 20 6 0 2.684680 9.396689 4.460468 21 6 0 3.107275 7.546337 6.302345 22 6 0 2.326240 6.878737 7.363697 23 6 0 1.051675 5.472465 8.871403 24 6 0 1.337727 6.723959 9.342315 25 6 0 0.940409 7.282703 10.649328 26 6 0 0.404780 6.470873 11.657049 27 6 0 0.025993 7.010874 12.875455 28 6 0 0.185254 8.382410 13.105127 29 6 0 0.725855 9.203149 12.109342 30 6 0 1.099046 8.652051 10.893554 31 6 0 -0.203305 8.946351 14.366547 32 1 0 4.181099 5.675174 0.382443 33 1 0 5.988358 8.832245 2.413372 34 1 0 0.853049 6.506327 4.692636 35 1 0 -0.451578 10.488767 4.658421 36 1 0 3.749308 8.320841 6.709086 37 1 0 0.490829 4.681457 9.347158 38 1 0 0.289854 5.404122 11.500349 39 1 0 -0.386481 6.375169 13.650489 40 1 0 0.849810 10.264924 12.289487 41 1 0 1.518150 9.281372 10.117734 42 1 0 5.348597 8.135711 4.806495 43 1 0 5.602514 6.381457 4.924280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213038 0.000000 3 F 5.958374 5.297153 0.000000 4 O 2.854498 4.928346 4.231895 0.000000 5 H 3.745394 5.093348 4.337990 0.977961 0.000000 6 N 7.611820 7.000277 4.039503 4.815995 4.106531 7 N 5.596979 5.982739 4.021157 2.743704 1.926108 8 N 5.649329 6.183118 2.983147 2.948949 2.508855 9 N 2.566267 5.588293 5.295650 4.211117 5.163575 10 N 9.354952 11.598058 12.197863 11.763789 12.728011 11 C 6.849216 6.489603 4.480115 4.013791 3.155272 12 C 6.915837 6.786945 3.016886 4.248658 3.757880 13 C 4.688205 6.141504 2.787934 2.416705 2.489202 14 C 3.360253 4.915382 2.988469 1.375851 1.905802 15 C 3.718577 3.691796 2.418228 2.488992 2.934359 16 C 3.604790 2.338439 3.608224 2.806026 3.149398 17 C 4.707891 1.342792 3.996194 4.132289 4.369062 18 C 5.620875 2.404251 3.561935 5.048827 5.322241 19 C 5.823673 3.587668 2.340769 4.871096 5.121912 20 C 5.120894 4.061213 1.350483 3.804452 4.060454 21 C 2.868652 4.867786 3.241447 2.399623 3.204975 22 C 1.742446 5.007866 4.655960 2.913076 3.869324 23 C 1.714434 5.994465 7.045697 4.523151 5.440981 24 C 2.542733 6.111931 6.619965 4.952346 5.915955 25 C 3.989325 7.100946 7.655693 6.409034 7.374318 26 C 4.705666 8.064365 9.002684 7.374483 8.331317 27 C 6.080911 9.115283 10.036129 8.708928 9.670812 28 C 6.766730 9.315155 9.904757 9.180266 10.145351 29 C 6.299618 8.505695 8.704442 8.434029 9.385373 30 C 4.983010 7.370195 7.497467 7.048897 7.999377 31 C 8.197665 10.559939 11.156618 10.608427 11.573045 32 H 7.361574 6.749530 5.444215 4.592653 3.649545 33 H 7.420130 7.277048 2.763045 4.940168 4.602358 34 H 3.020340 2.591755 4.487406 2.427916 2.779492 35 H 6.252638 2.667390 4.491046 6.024617 6.344369 36 H 3.734309 5.612580 3.021900 3.326653 4.056543 37 H 2.446132 6.592939 8.083345 5.293961 6.157516 38 H 4.432942 8.168824 9.356845 7.229674 8.159551 39 H 6.777875 9.927578 11.056964 9.500630 10.452825 40 H 7.123312 8.913673 8.831020 9.050151 9.980681 41 H 4.919710 6.874133 6.560265 6.602128 7.520919 42 H 5.273515 6.506828 2.257973 3.352410 3.524454 43 H 4.701542 6.969021 3.831064 2.598248 2.702385 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186650 1.354645 0.000000 9 N 8.179789 6.620289 6.150425 0.000000 10 N 15.675318 14.237302 13.681894 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810227 15.408456 12 C 1.322811 2.200085 1.340435 7.192816 14.600897 13 C 3.609779 2.432693 1.452947 4.913501 12.373308 14 C 4.480026 2.870683 2.438153 3.779271 11.382428 15 C 4.920196 3.733279 3.284907 3.583786 10.937187 16 C 5.540563 4.214362 4.201179 3.987118 11.053336 17 C 6.129922 5.168335 5.137731 4.764597 11.237377 18 C 6.401256 5.841173 5.510298 5.019211 11.068043 19 C 5.660047 5.353050 4.748568 4.984209 11.299131 20 C 4.759440 4.262504 3.534948 4.476953 11.385021 21 C 5.776291 4.330842 3.759663 2.408743 9.954526 22 C 7.082722 5.393568 5.046728 1.301571 8.877423 23 C 9.192672 7.256217 7.183624 2.307075 7.767973 24 C 9.298494 7.566934 7.257402 1.377009 6.865712 25 C 10.624837 8.980263 8.586809 2.459437 5.389943 26 C 11.804053 10.040031 9.744985 3.737118 4.831753 27 C 13.037224 11.342109 10.982274 4.876707 3.509238 28 C 13.209741 11.690753 11.193879 5.074623 2.595205 29 C 12.175854 10.803576 10.209442 4.229432 3.510142 30 C 10.849853 9.430173 8.869374 2.845906 4.832852 31 C 14.567789 13.096799 12.564545 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560899 16.157616 33 H 2.150605 3.228112 2.128866 7.340342 14.523640 34 H 5.851993 4.199248 4.459641 4.091604 11.162832 35 H 7.436354 6.922619 6.593567 5.452738 10.782616 36 H 6.025195 4.877272 4.034291 2.572546 9.729376 37 H 10.053628 8.034613 8.076668 3.349953 7.730835 38 H 11.848677 9.954042 9.787916 4.091142 5.633081 39 H 13.947630 12.179434 11.880911 5.839061 3.491421 40 H 12.490687 11.277782 10.588496 4.862313 3.493120 41 H 10.072687 8.805421 8.150392 2.479532 5.649043 42 H 3.933692 3.307775 2.068832 4.963544 12.162941 43 H 4.155327 2.793123 2.085135 5.137890 12.490881 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056004 3.614077 1.517783 0.000000 15 C 4.654847 4.120611 2.693074 1.573479 0.000000 16 C 5.038175 5.037445 3.893086 2.590238 1.478391 17 C 5.759767 5.733821 4.989414 3.827470 2.450418 18 C 6.331661 5.873788 5.309210 4.374399 2.812932 19 C 5.818007 4.965148 4.518236 3.898673 2.437183 20 C 4.878546 3.906461 3.186190 2.687681 1.468869 21 C 5.475389 4.790904 2.598837 1.468530 1.585099 22 C 6.609709 6.175648 3.886448 2.620481 2.680353 23 C 8.506551 8.407127 6.088699 4.793843 4.887823 24 C 8.795543 8.379664 6.047581 4.835641 4.717457 25 C 10.194083 9.650826 7.331269 6.190361 5.944778 26 C 11.282931 10.868206 8.495768 7.333906 7.184838 27 C 12.573551 12.061107 9.705410 8.585061 8.351780 28 C 12.879493 12.170494 9.899572 8.852738 8.472480 29 C 11.946567 11.104259 8.927271 7.939526 7.458278 30 C 10.582907 9.801017 7.599479 6.570234 6.128398 31 C 14.275232 13.507072 11.260943 10.247769 9.827313 32 H 1.080222 3.136796 4.463227 4.872365 5.422557 33 H 3.150749 1.079561 2.876239 4.063174 4.429501 34 H 5.114281 5.456696 4.160449 2.759038 2.218837 35 H 7.388874 6.923150 6.350475 5.378569 3.808662 36 H 5.948079 4.887849 2.756674 2.177049 2.211844 37 H 9.280629 9.331245 7.031294 5.734904 5.865356 38 H 11.217267 10.980702 8.581510 7.387984 7.381970 39 H 13.426788 12.996850 10.610766 9.476782 9.301065 40 H 12.369685 11.384680 9.321319 8.419793 7.838575 41 H 9.905305 8.995749 6.904414 5.948985 5.399721 42 H 4.146003 2.666483 1.086265 2.176918 2.909637 43 H 3.904387 3.175238 1.092908 2.120222 3.563529 16 17 18 19 20 16 C 0.000000 17 C 1.346652 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777404 2.384528 1.351618 0.000000 20 C 2.440046 2.729345 2.348783 1.337110 0.000000 21 C 2.639436 3.736330 4.063117 3.647050 2.644788 22 C 3.099937 4.140132 4.651133 4.587273 3.859702 23 C 4.749018 5.598115 6.322307 6.625528 6.125569 24 C 4.816356 5.541005 5.958164 6.140102 5.726273 25 C 6.051694 6.590565 6.814273 7.020243 6.768560 26 C 7.167277 7.706684 8.040103 8.342178 8.096241 27 C 8.355364 8.782934 8.981293 9.285625 9.141813 28 C 8.586473 8.895759 8.866633 9.092121 9.055718 29 C 7.689944 7.958322 7.780403 7.903521 7.898084 30 C 6.382065 6.755493 6.678057 6.777938 6.667333 31 C 9.942737 10.175628 10.060962 10.290349 10.328295 32 H 5.565071 6.211089 6.909981 6.552793 5.720072 33 H 5.519499 6.128458 6.022435 4.935672 3.927275 34 H 1.082042 2.111934 3.397448 3.859322 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326851 36 H 3.478512 4.389710 4.380094 3.703765 2.710565 37 H 5.578374 6.372527 7.184038 7.592907 7.136256 38 H 7.267380 7.897223 8.411205 8.766387 8.440125 39 H 9.239982 9.677551 9.946995 10.301794 10.149783 40 H 8.149543 8.314494 7.949918 7.997613 8.087900 41 H 5.790886 6.124823 5.892737 5.867825 5.777435 42 H 4.306614 5.248780 5.273361 4.272659 2.967534 43 H 4.679045 5.877247 6.294616 5.553844 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889279 2.423901 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508473 1.400524 27 C 7.279202 5.973950 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794738 29 C 6.491332 5.521347 4.950597 3.765263 2.421938 30 C 5.131743 4.136490 3.768436 2.486132 1.399973 31 C 8.829005 7.727454 6.621138 5.705849 4.230074 32 H 6.300761 7.323043 9.049686 9.458542 10.885547 33 H 5.007825 6.460109 8.795745 8.607177 9.783345 34 H 2.958770 3.073036 4.309342 4.679935 6.007710 35 H 4.901614 5.297840 6.721032 6.270107 6.935953 36 H 1.085128 2.129155 4.479519 3.911477 4.949055 37 H 4.931958 3.482944 1.080086 2.211126 2.943510 38 H 6.288576 4.840790 2.737955 2.738087 2.162528 39 H 8.220290 6.865580 5.071768 4.653484 3.404588 40 H 6.952175 6.157071 5.889967 4.632744 3.404698 41 H 4.482505 3.743045 4.034689 2.678467 2.147337 42 H 2.758343 4.153782 6.486902 6.217217 7.368748 43 H 3.079323 4.114852 6.092305 6.150183 7.437987 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386045 0.000000 31 C 3.720100 2.453978 1.435336 2.454437 3.720808 32 H 11.916813 13.233455 13.607446 12.724208 11.350960 33 H 11.054320 12.178767 12.173414 11.038267 9.790370 34 H 6.978915 8.239971 8.644979 7.892817 6.566281 35 H 8.115270 8.935516 8.728639 7.652149 6.682428 36 H 6.252246 7.321420 7.322268 6.251600 4.964208 37 H 2.923185 4.253367 5.283253 5.303828 4.304287 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610639 9.731572 9.776925 8.708659 7.441612 43 H 8.506151 9.732160 10.013830 9.130655 7.814670 31 32 33 34 35 31 C 0.000000 32 H 15.015950 0.000000 33 H 13.462099 4.166288 0.000000 34 H 10.032655 5.508583 6.080816 0.000000 35 H 9.833026 7.931983 7.018340 4.190829 0.000000 36 H 8.640088 6.871129 4.871144 3.968230 5.152919 37 H 6.623097 9.745341 9.773907 5.012578 7.523113 38 H 4.583197 11.782320 11.260467 6.919321 8.556595 39 H 2.675308 14.049691 13.150992 9.044157 9.888539 40 H 2.676166 13.188669 11.224745 8.475802 7.744474 41 H 4.596527 10.717828 8.918614 6.129839 5.928046 42 H 11.084915 5.195145 2.573226 4.783075 6.261057 43 H 11.377286 4.811188 3.529858 4.756749 7.320704 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590241 2.280102 0.000000 39 H 8.311045 4.707121 2.454275 0.000000 40 H 6.582357 6.321493 4.956177 4.302434 0.000000 41 H 4.185638 4.775814 4.295743 4.955199 2.475998 42 H 2.492359 7.493158 8.823839 10.686761 8.987091 43 H 3.221974 6.970020 8.510242 10.583705 9.587273 41 42 43 41 H 0.000000 42 H 6.647866 0.000000 43 H 7.215504 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252936 0.0642913 0.0619199 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3144190502 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2802880738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-27706.chk" B after Tr= -0.000016 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1779. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1804 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1779. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2329 1632. Error on total polarization charges = 0.00913 SCF Done: E(RwB97XD) = -1754.31273277 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001775 -0.000000256 0.000000203 2 9 -0.000000162 -0.000002477 -0.000000202 3 9 -0.000001419 0.000001155 -0.000000056 4 8 0.000001551 0.000000681 0.000000127 5 1 0.000001726 0.000000670 0.000000205 6 7 0.000000235 0.000001990 0.000000295 7 7 0.000001337 0.000001297 0.000000101 8 7 0.000000372 0.000001947 0.000000075 9 7 0.000000047 0.000000003 -0.000000095 10 7 -0.000001733 -0.000001495 -0.000000183 11 6 0.000001235 0.000001329 0.000000151 12 6 0.000000324 0.000002166 0.000000130 13 6 0.000000481 0.000001944 0.000000263 14 6 0.000000340 0.000000601 0.000000125 15 6 -0.000000045 0.000000288 0.000000209 16 6 0.000000069 -0.000000878 -0.000000122 17 6 -0.000000441 -0.000001781 -0.000000142 18 6 -0.000001397 -0.000001123 -0.000000147 19 6 -0.000001880 -0.000000781 -0.000000085 20 6 -0.000001238 0.000000307 -0.000000237 21 6 0.000000167 0.000000808 -0.000000162 22 6 0.000000421 0.000000210 -0.000000014 23 6 0.000001344 -0.000000761 0.000000104 24 6 0.000000452 -0.000000583 0.000000028 25 6 0.000000057 -0.000000738 -0.000000031 26 6 0.000000544 -0.000001073 0.000000021 27 6 0.000000121 -0.000001300 -0.000000065 28 6 -0.000000866 -0.000001105 -0.000000124 29 6 -0.000001400 -0.000000742 -0.000000206 30 6 -0.000000979 -0.000000461 -0.000000056 31 6 -0.000001355 -0.000001364 -0.000000311 32 1 0.000001682 0.000001122 0.000000226 33 1 -0.000000654 0.000002507 0.000000144 34 1 0.000000903 -0.000001072 -0.000000001 35 1 -0.000002004 -0.000002030 -0.000000269 36 1 -0.000000504 0.000001055 0.000000088 37 1 0.000001945 -0.000001061 0.000000078 38 1 0.000001357 -0.000001110 0.000000019 39 1 0.000000552 -0.000001499 -0.000000084 40 1 -0.000002221 -0.000000677 -0.000000216 41 1 -0.000001409 -0.000000300 -0.000000102 42 1 -0.000000284 0.000002160 0.000000108 43 1 0.000000956 0.000002424 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002507 RMS 0.000001009 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 0.000000052 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= 6.37D-12 DEPred=-3.42D-11 R=-1.86D-01 Trust test=-1.86D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00262 0.00332 0.01007 0.01112 Eigenvalues --- 0.01243 0.01504 0.01511 0.01588 0.01810 Eigenvalues --- 0.01885 0.01935 0.01999 0.02066 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02200 Eigenvalues --- 0.02213 0.02220 0.02227 0.02280 0.02391 Eigenvalues --- 0.02465 0.02538 0.02556 0.02608 0.02785 Eigenvalues --- 0.02819 0.03329 0.04905 0.05237 0.05560 Eigenvalues --- 0.05918 0.06023 0.06556 0.07156 0.07527 Eigenvalues --- 0.07700 0.08243 0.09151 0.10175 0.12204 Eigenvalues --- 0.13186 0.15027 0.15756 0.15886 0.15962 Eigenvalues --- 0.16000 0.16004 0.16012 0.16047 0.16125 Eigenvalues --- 0.16758 0.17935 0.18901 0.20317 0.20820 Eigenvalues --- 0.22011 0.22517 0.22849 0.22975 0.23856 Eigenvalues --- 0.23945 0.24447 0.24573 0.24840 0.24978 Eigenvalues --- 0.25025 0.25421 0.25728 0.26009 0.28040 Eigenvalues --- 0.29164 0.29917 0.30449 0.30764 0.32517 Eigenvalues --- 0.33186 0.33572 0.34338 0.34761 0.34978 Eigenvalues --- 0.35119 0.35172 0.35255 0.35350 0.35420 Eigenvalues --- 0.35423 0.35452 0.35633 0.35729 0.35811 Eigenvalues --- 0.36002 0.36196 0.36883 0.40603 0.41403 Eigenvalues --- 0.42382 0.42545 0.44183 0.45839 0.46633 Eigenvalues --- 0.46833 0.47893 0.48312 0.49055 0.50587 Eigenvalues --- 0.50721 0.51505 0.52376 0.52638 0.53422 Eigenvalues --- 0.55669 0.56526 0.57004 0.58371 0.61468 Eigenvalues --- 0.64818 0.68443 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-4.48657051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88685428D-03 Quartic linear search produced a step of -0.61559. Iteration 1 RMS(Cart)= 0.00003180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00000 0.00000 -0.00000 0.00000 3.29275 R2 3.23981 0.00000 0.00000 0.00000 0.00000 3.23981 R3 2.53751 -0.00000 -0.00000 -0.00000 -0.00000 2.53751 R4 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R5 1.84808 -0.00000 -0.00000 -0.00000 -0.00000 1.84808 R6 2.59998 -0.00000 -0.00000 0.00000 -0.00000 2.59998 R7 2.56029 0.00000 0.00000 -0.00000 0.00000 2.56029 R8 2.49975 -0.00000 -0.00000 -0.00000 -0.00000 2.49975 R9 2.55991 0.00000 -0.00000 0.00000 0.00000 2.55991 R10 2.49634 -0.00000 -0.00000 0.00000 -0.00000 2.49634 R11 2.53306 0.00000 -0.00000 0.00000 -0.00000 2.53306 R12 2.74567 0.00000 0.00000 0.00000 0.00000 2.74567 R13 2.45961 -0.00000 -0.00000 0.00000 -0.00000 2.45961 R14 2.60217 0.00000 0.00000 0.00000 0.00000 2.60217 R15 2.19184 0.00000 0.00000 -0.00000 0.00000 2.19184 R16 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R17 2.04007 -0.00000 0.00000 -0.00000 -0.00000 2.04007 R18 2.86819 0.00000 0.00000 0.00000 0.00000 2.86819 R19 2.05274 -0.00000 0.00000 -0.00000 0.00000 2.05274 R20 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R21 2.97344 0.00000 -0.00000 -0.00000 -0.00000 2.97344 R22 2.77512 -0.00000 0.00000 0.00000 0.00000 2.77512 R23 2.79375 0.00000 0.00000 0.00000 0.00000 2.79376 R24 2.77576 -0.00000 0.00000 0.00000 0.00000 2.77576 R25 2.99540 -0.00000 -0.00000 -0.00000 -0.00000 2.99540 R26 2.54480 -0.00000 -0.00000 -0.00000 -0.00000 2.54480 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73613 0.00000 0.00000 0.00000 0.00000 2.73613 R29 2.55419 -0.00000 -0.00000 -0.00000 -0.00000 2.55419 R30 2.05715 0.00000 -0.00000 -0.00000 -0.00000 2.05715 R31 2.52677 -0.00000 -0.00000 -0.00000 -0.00000 2.52677 R32 2.79154 0.00000 0.00000 0.00000 0.00000 2.79154 R33 2.05059 -0.00000 -0.00000 -0.00000 -0.00000 2.05059 R34 2.58404 -0.00000 -0.00000 -0.00000 -0.00000 2.58404 R35 2.04107 0.00000 0.00000 -0.00000 0.00000 2.04107 R36 2.78908 -0.00000 -0.00000 -0.00000 -0.00000 2.78908 R37 2.64661 0.00000 -0.00000 0.00000 0.00000 2.64661 R38 2.64557 0.00000 0.00000 0.00000 0.00000 2.64557 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04904 R41 2.64509 0.00000 -0.00000 0.00000 0.00000 2.64509 R42 2.04836 -0.00000 -0.00000 -0.00000 -0.00000 2.04836 R43 2.64389 0.00000 -0.00000 0.00000 0.00000 2.64390 R44 2.71239 -0.00000 -0.00000 0.00000 -0.00000 2.71239 R45 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R46 2.04857 -0.00000 -0.00000 0.00000 -0.00000 2.04857 R47 2.04719 -0.00000 0.00000 -0.00000 -0.00000 2.04719 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.86592 -0.00000 -0.00000 -0.00000 -0.00000 1.86592 A3 1.79410 0.00000 0.00000 0.00000 0.00000 1.79411 A4 1.79353 -0.00000 0.00000 0.00000 0.00000 1.79353 A5 1.91005 0.00000 0.00000 0.00000 0.00000 1.91005 A6 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A7 2.27741 -0.00000 -0.00000 -0.00000 -0.00000 2.27741 A8 1.94966 0.00000 -0.00000 0.00000 -0.00000 1.94966 A9 2.00061 -0.00000 -0.00000 -0.00000 -0.00000 2.00061 A10 2.15871 0.00000 0.00000 0.00000 0.00000 2.15871 A11 2.12386 -0.00000 -0.00000 -0.00000 -0.00000 2.12386 A12 1.92645 -0.00000 -0.00000 -0.00000 -0.00000 1.92645 A13 2.21262 0.00000 0.00000 0.00000 0.00000 2.21262 A14 2.14411 0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A16 1.88949 -0.00000 -0.00000 -0.00000 -0.00000 1.88949 A17 1.90518 -0.00000 0.00000 0.00000 0.00000 1.90518 A18 1.96135 0.00000 -0.00000 -0.00000 -0.00000 1.96135 A19 1.87610 -0.00000 0.00000 0.00000 0.00000 1.87611 A20 1.90611 0.00000 -0.00000 -0.00000 -0.00000 1.90611 A21 1.97533 -0.00000 0.00000 0.00000 0.00000 1.97533 A22 2.00622 -0.00000 0.00000 0.00000 0.00000 2.00623 A23 2.00736 0.00000 0.00000 0.00000 0.00000 2.00737 A24 2.11506 0.00000 -0.00000 -0.00000 -0.00000 2.11506 A25 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A26 2.02658 -0.00000 0.00000 0.00000 0.00000 2.02658 A27 2.16561 0.00000 0.00000 0.00000 0.00000 2.16561 A28 1.95071 -0.00000 -0.00000 -0.00000 -0.00000 1.95071 A29 2.07603 -0.00000 -0.00000 -0.00000 -0.00000 2.07602 A30 2.09352 0.00000 0.00000 0.00000 0.00000 2.09353 A31 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A32 2.08256 -0.00000 -0.00000 -0.00000 -0.00000 2.08256 A33 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A34 2.10833 0.00000 0.00000 0.00000 0.00000 2.10833 A35 2.07570 -0.00000 -0.00000 -0.00000 -0.00000 2.07570 A36 2.08296 -0.00000 -0.00000 -0.00000 -0.00000 2.08296 A37 2.03796 -0.00000 -0.00000 -0.00000 -0.00000 2.03796 A38 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A39 2.16805 0.00000 0.00000 0.00000 0.00000 2.16806 A40 2.12495 0.00000 0.00000 0.00000 0.00000 2.12495 A41 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 A42 2.11427 -0.00000 0.00000 0.00000 0.00000 2.11427 A43 2.10335 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-0.00000 2.10760 A62 2.10230 0.00000 -0.00000 -0.00000 -0.00000 2.10230 A63 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A64 2.08874 -0.00000 -0.00000 -0.00000 -0.00000 2.08874 A65 2.09930 -0.00000 -0.00000 0.00000 0.00000 2.09930 A66 2.09513 0.00000 0.00000 0.00000 0.00000 2.09513 A67 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A68 2.09253 -0.00000 -0.00000 -0.00000 -0.00000 2.09253 A69 2.09395 -0.00000 -0.00000 -0.00000 -0.00000 2.09395 A70 2.08875 -0.00000 -0.00000 -0.00000 -0.00000 2.08875 A71 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A72 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A73 2.10763 -0.00000 -0.00000 -0.00000 -0.00000 2.10763 A74 2.07958 0.00000 -0.00000 0.00000 0.00000 2.07958 A75 2.09598 -0.00000 0.00000 -0.00000 0.00000 2.09598 A76 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 A77 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00711 0.00000 -0.00000 0.00000 0.00000 0.00712 D2 3.13315 0.00000 -0.00000 -0.00000 -0.00000 3.13315 D3 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D4 3.12272 -0.00000 -0.00000 0.00000 -0.00000 3.12271 D5 -0.84998 -0.00000 -0.00000 -0.00000 -0.00000 -0.84998 D6 1.68291 0.00000 -0.00000 0.00000 -0.00000 1.68291 D7 2.90550 0.00000 0.00000 0.00000 0.00000 2.90550 D8 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D9 3.13431 0.00000 0.00000 0.00000 0.00000 3.13431 D10 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D11 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13171 D12 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D13 3.11875 -0.00000 0.00000 0.00000 0.00000 3.11875 D14 0.00553 -0.00000 0.00000 -0.00000 0.00000 0.00553 D15 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D16 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00427 D17 3.13467 0.00000 0.00000 0.00000 0.00000 3.13467 D18 -3.12068 0.00000 -0.00000 -0.00000 -0.00000 -3.12069 D19 0.01826 -0.00000 -0.00000 -0.00000 -0.00000 0.01826 D20 -0.84112 0.00000 0.00001 -0.00000 0.00001 -0.84111 D21 -2.99362 0.00000 0.00001 0.00000 0.00001 -2.99361 D22 1.21644 0.00000 0.00001 0.00000 0.00001 1.21645 D23 2.27303 0.00000 0.00001 0.00000 0.00001 2.27304 D24 0.12053 0.00000 0.00001 0.00000 0.00001 0.12055 D25 -1.95259 0.00000 0.00001 0.00000 0.00001 -1.95258 D26 -0.00393 -0.00000 -0.00000 0.00000 -0.00000 -0.00393 D27 -3.13094 -0.00000 0.00000 0.00000 0.00000 -3.13094 D28 -0.00265 0.00000 0.00000 -0.00000 -0.00000 -0.00265 D29 -3.13512 0.00000 0.00000 -0.00000 0.00000 -3.13512 D30 1.17441 0.00000 -0.00000 -0.00000 -0.00000 1.17440 D31 -1.31615 0.00000 -0.00000 -0.00000 -0.00001 -1.31616 D32 -2.62172 0.00000 -0.00000 -0.00000 -0.00000 -2.62173 D33 -2.99869 0.00000 -0.00000 -0.00000 -0.00000 -2.99869 D34 0.79394 0.00000 -0.00000 -0.00000 -0.00001 0.79393 D35 -0.51163 0.00000 -0.00000 -0.00000 -0.00000 -0.51163 D36 -0.90097 0.00000 -0.00000 -0.00000 -0.00000 -0.90097 D37 2.89166 0.00000 -0.00000 -0.00000 -0.00001 2.89165 D38 1.58609 0.00000 -0.00000 -0.00000 -0.00000 1.58608 D39 -0.03362 0.00000 0.00001 0.00000 0.00001 -0.03361 D40 -2.58405 0.00000 0.00000 0.00000 0.00000 -2.58405 D41 2.44631 0.00000 0.00001 0.00000 0.00001 2.44632 D42 -0.10412 0.00000 0.00001 0.00000 0.00001 -0.10411 D43 0.07995 0.00000 -0.00001 -0.00000 -0.00001 0.07994 D44 2.67475 0.00000 -0.00000 -0.00000 -0.00000 2.67474 D45 -2.39599 0.00000 -0.00000 0.00000 -0.00000 -2.39599 D46 0.19881 0.00000 -0.00000 -0.00000 -0.00000 0.19881 D47 -2.88747 -0.00000 -0.00001 -0.00000 -0.00001 -2.88748 D48 0.27081 -0.00000 -0.00001 -0.00000 -0.00001 0.27080 D49 -0.26607 -0.00000 -0.00001 -0.00000 -0.00001 -0.26608 D50 2.89221 -0.00000 -0.00000 -0.00000 -0.00001 2.89221 D51 2.29321 -0.00000 -0.00001 -0.00000 -0.00001 2.29320 D52 -0.83169 0.00000 -0.00001 -0.00000 -0.00001 -0.83170 D53 0.04285 -0.00000 0.00001 0.00000 0.00002 0.04287 D54 3.07868 0.00000 0.00001 0.00000 0.00001 3.07869 D55 -2.52966 0.00000 0.00001 0.00000 0.00001 -2.52965 D56 0.50616 0.00000 0.00001 0.00000 0.00001 0.50617 D57 1.20079 0.00000 0.00002 0.00000 0.00002 1.20081 D58 -2.04657 0.00000 0.00001 0.00000 0.00001 -2.04655 D59 -0.22920 0.00000 0.00000 0.00000 0.00000 -0.22920 D60 -2.56899 -0.00000 0.00000 -0.00000 0.00000 -2.56898 D61 2.28200 -0.00000 -0.00000 0.00000 -0.00000 2.28200 D62 -0.05778 -0.00000 -0.00000 -0.00000 -0.00000 -0.05779 D63 3.13067 0.00000 0.00000 -0.00000 0.00000 3.13067 D64 -0.20537 -0.00000 0.00000 0.00000 0.00000 -0.20537 D65 -0.02779 -0.00000 -0.00000 -0.00000 -0.00000 -0.02780 D66 2.91935 -0.00000 -0.00000 0.00000 0.00000 2.91935 D67 -2.84251 0.00000 0.00000 0.00000 0.00000 -2.84251 D68 0.47430 0.00000 0.00000 0.00000 0.00001 0.47431 D69 0.48987 0.00000 0.00000 0.00000 0.00000 0.48987 D70 -2.47649 0.00000 0.00000 0.00000 0.00000 -2.47649 D71 -0.25570 -0.00000 -0.00000 -0.00000 -0.00000 -0.25570 D72 2.69896 -0.00000 -0.00000 -0.00000 -0.00000 2.69896 D73 2.78066 -0.00000 -0.00001 -0.00000 -0.00001 2.78065 D74 -0.25187 -0.00000 -0.00000 -0.00000 -0.00000 -0.25188 D75 -0.06326 0.00000 0.00003 0.00000 0.00003 -0.06324 D76 3.06193 0.00000 0.00003 -0.00000 0.00003 3.06195 D77 1.27094 0.00000 0.00003 0.00000 0.00003 1.27096 D78 -1.88705 0.00000 0.00002 -0.00000 0.00002 -1.88703 D79 -2.67955 0.00000 0.00003 0.00000 0.00003 -2.67953 D80 0.44564 0.00000 0.00002 -0.00000 0.00002 0.44566 D81 0.00796 -0.00000 -0.00000 0.00000 0.00000 0.00796 D82 3.13963 -0.00000 -0.00000 0.00000 -0.00000 3.13963 D83 -3.12179 0.00000 0.00000 -0.00000 0.00000 -3.12179 D84 0.00988 0.00000 0.00000 0.00000 0.00000 0.00988 D85 -2.95346 0.00000 0.00002 0.00000 0.00002 -2.95344 D86 0.18853 0.00000 0.00002 0.00000 0.00002 0.18855 D87 0.19847 0.00000 0.00002 0.00000 0.00002 0.19849 D88 -2.94272 0.00000 0.00002 0.00000 0.00002 -2.94270 D89 -3.13237 0.00000 0.00000 -0.00000 0.00000 -3.13236 D90 0.02158 0.00000 0.00000 -0.00000 0.00000 0.02158 D91 0.00883 -0.00000 0.00000 -0.00000 0.00000 0.00883 D92 -3.12041 -0.00000 0.00000 0.00000 0.00000 -3.12041 D93 3.13435 -0.00000 -0.00000 0.00000 -0.00000 3.13435 D94 -0.00617 -0.00000 -0.00000 0.00000 -0.00000 -0.00617 D95 -0.00685 -0.00000 -0.00000 0.00000 -0.00000 -0.00685 D96 3.13581 0.00000 -0.00000 -0.00000 -0.00000 3.13581 D97 -0.00478 0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D99 3.12466 0.00000 -0.00000 -0.00000 -0.00000 3.12465 D100 -0.01070 -0.00000 -0.00000 -0.00000 -0.00000 -0.01070 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.13959 -0.00000 -0.00000 0.00000 0.00000 -3.13959 D103 3.13404 0.00000 -0.00000 -0.00000 -0.00000 3.13404 D104 -0.00422 -0.00000 -0.00000 0.00000 -0.00000 -0.00422 D105 0.00327 -0.00000 0.00000 -0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D108 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.716321D-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) 1.7424 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7144 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3428 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3505 -DE/DX = 0.0 ! ! R5 R(4,5) 0.978 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3759 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3548 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3228 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3546 -DE/DX = 0.0 ! ! R10 R(7,11) 1.321 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3404 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4529 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3016 -DE/DX = 0.0 ! ! R14 R(9,24) 1.377 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1599 -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) 1.0863 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0929 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5735 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4685 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4784 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4689 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5851 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3467 -DE/DX = 0.0 ! ! R27 R(16,34) 1.082 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4479 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3516 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0886 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3371 -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) 1.4005 -DE/DX = 0.0 ! ! R38 R(25,30) 1.4 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3855 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0843 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3997 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0839 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3991 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4353 -DE/DX = 0.0 ! ! R45 R(29,30) 1.386 -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) 89.04 -DE/DX = 0.0 ! ! A2 A(5,4,14) 106.9092 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.7947 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7616 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.4378 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.0615 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.4857 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.7074 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.6264 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.6851 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.6885 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3777 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7736 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.8485 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.296 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.2598 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1589 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.3771 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.4929 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.2123 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.1783 -DE/DX = 0.0 ! ! A22 A(4,14,15) 114.9482 -DE/DX = 0.0 ! ! A23 A(4,14,21) 115.0136 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.1838 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.9662 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.1147 -DE/DX = 0.0 ! ! A27 A(14,15,20) 124.0804 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.7674 -DE/DX = 0.0 ! ! A29 A(16,15,21) 118.9473 -DE/DX = 0.0 ! ! A30 A(20,15,21) 119.9502 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.2423 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.3219 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.4288 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.7984 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.9286 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.3451 -DE/DX = 0.0 ! ! A37 A(17,18,19) 116.7662 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.1739 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.2205 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.7509 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.0636 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.1386 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.5129 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.641 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.1668 -DE/DX = 0.0 ! ! A46 A(15,21,22) 122.1143 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.4553 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.4741 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1471 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.7938 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.0531 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.6876 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.4648 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8442 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.4153 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0601 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.5223 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.379 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6219 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.9991 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.7566 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.4528 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.7869 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.6759 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.2809 -DE/DX = 0.0 ! ! A66 A(28,27,39) 120.0422 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.1318 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.8934 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.9746 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.6765 -DE/DX = 0.0 ! ! A71 A(28,29,40) 120.0313 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.2921 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.7584 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.1511 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.0905 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9914 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 179.9977 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.4077 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.5162 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.4683 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.9184 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -48.7003 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 96.4238 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 166.473 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4595 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.583 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.4071 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.4337 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0409 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 178.6913 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3166 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.725 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.2449 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.6034 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -178.8022 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 1.0461 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -48.1922 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -171.5213 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 69.6974 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 130.2358 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 6.9067 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -111.8746 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.2251 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.3897 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.1518 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.6291 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 67.2883 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -75.4104 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -150.214 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.8122 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 45.4891 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -29.3145 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.6218 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 165.6795 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 90.8759 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.9259 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -148.055 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.1639 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -5.9651 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.5804 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 153.2514 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -137.2801 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.3909 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -165.4403 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 15.516 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -15.2451 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 165.7112 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 131.3907 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -47.653 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 2.4563 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 176.3958 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -144.9382 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 29.0012 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 68.8016 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -117.2589 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -13.132 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -147.1919 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 130.749 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -3.3108 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.3744 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.7666 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.5926 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.2664 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.8638 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 27.1759 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 28.0678 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -141.8925 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -14.6503 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 154.6389 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 159.3196 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.4315 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -3.6231 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 175.4371 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 72.8208 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -108.119 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -153.5256 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 25.5347 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.4559 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) 179.8873 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -178.8653 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.5662 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -169.2198 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 10.8033 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 11.3725 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -168.6045 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.4713 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 1.2367 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.5058 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -178.7863 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.5848 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.3537 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.3927 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.6688 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.2742 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9168 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.0295 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.6131 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0762 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.8852 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.5673 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.2417 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1875 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9113 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9963 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.1025 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0503 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9882 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.8507 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0872 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708053 5.250763 7.303187 2 9 0 -1.091580 8.017459 3.885115 3 9 0 3.926334 9.708390 4.030421 4 8 0 3.114436 5.636643 4.849345 5 1 0 3.289059 5.419100 3.912014 6 7 0 5.231334 7.470081 0.931303 7 7 0 4.367664 6.040609 2.442243 8 7 0 4.965567 7.083321 3.067004 9 7 0 2.060507 7.508359 8.471419 10 7 0 -0.517376 9.401911 15.385920 11 6 0 4.551016 6.321889 1.164620 12 6 0 5.469477 7.922558 2.151295 13 6 0 4.957401 7.164364 4.517666 14 6 0 3.556731 6.923838 5.050521 15 6 0 2.444210 8.031714 4.946877 16 6 0 1.085425 7.559541 4.605710 17 6 0 0.142494 8.435597 4.209630 18 6 0 0.383074 9.855012 4.363875 19 6 0 1.672037 10.260684 4.334254 20 6 0 2.684680 9.396689 4.460468 21 6 0 3.107275 7.546337 6.302345 22 6 0 2.326240 6.878737 7.363697 23 6 0 1.051675 5.472465 8.871403 24 6 0 1.337727 6.723959 9.342315 25 6 0 0.940409 7.282703 10.649328 26 6 0 0.404780 6.470873 11.657049 27 6 0 0.025993 7.010874 12.875455 28 6 0 0.185254 8.382410 13.105127 29 6 0 0.725855 9.203149 12.109342 30 6 0 1.099046 8.652051 10.893554 31 6 0 -0.203305 8.946351 14.366547 32 1 0 4.181099 5.675174 0.382443 33 1 0 5.988358 8.832245 2.413372 34 1 0 0.853049 6.506327 4.692636 35 1 0 -0.451578 10.488767 4.658421 36 1 0 3.749308 8.320841 6.709086 37 1 0 0.490829 4.681457 9.347158 38 1 0 0.289854 5.404122 11.500349 39 1 0 -0.386481 6.375169 13.650489 40 1 0 0.849810 10.264924 12.289487 41 1 0 1.518150 9.281372 10.117734 42 1 0 5.348597 8.135711 4.806495 43 1 0 5.602514 6.381457 4.924280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213038 0.000000 3 F 5.958374 5.297153 0.000000 4 O 2.854498 4.928346 4.231895 0.000000 5 H 3.745394 5.093348 4.337990 0.977961 0.000000 6 N 7.611820 7.000277 4.039503 4.815995 4.106531 7 N 5.596979 5.982739 4.021157 2.743704 1.926108 8 N 5.649329 6.183118 2.983147 2.948949 2.508855 9 N 2.566267 5.588293 5.295650 4.211117 5.163575 10 N 9.354952 11.598058 12.197863 11.763789 12.728011 11 C 6.849216 6.489603 4.480115 4.013791 3.155272 12 C 6.915837 6.786945 3.016886 4.248658 3.757880 13 C 4.688205 6.141504 2.787934 2.416705 2.489202 14 C 3.360253 4.915382 2.988469 1.375851 1.905802 15 C 3.718577 3.691796 2.418228 2.488992 2.934359 16 C 3.604790 2.338439 3.608224 2.806026 3.149398 17 C 4.707891 1.342792 3.996194 4.132289 4.369062 18 C 5.620875 2.404251 3.561935 5.048827 5.322241 19 C 5.823673 3.587668 2.340769 4.871096 5.121912 20 C 5.120894 4.061213 1.350483 3.804452 4.060454 21 C 2.868652 4.867786 3.241447 2.399623 3.204975 22 C 1.742446 5.007866 4.655960 2.913076 3.869324 23 C 1.714434 5.994465 7.045697 4.523151 5.440981 24 C 2.542733 6.111931 6.619965 4.952346 5.915955 25 C 3.989325 7.100946 7.655693 6.409034 7.374318 26 C 4.705666 8.064365 9.002684 7.374483 8.331317 27 C 6.080911 9.115283 10.036129 8.708928 9.670812 28 C 6.766730 9.315155 9.904757 9.180266 10.145351 29 C 6.299618 8.505695 8.704442 8.434029 9.385373 30 C 4.983010 7.370195 7.497467 7.048897 7.999377 31 C 8.197665 10.559939 11.156618 10.608427 11.573045 32 H 7.361574 6.749530 5.444215 4.592653 3.649545 33 H 7.420130 7.277048 2.763045 4.940168 4.602358 34 H 3.020340 2.591755 4.487406 2.427916 2.779492 35 H 6.252638 2.667390 4.491046 6.024617 6.344369 36 H 3.734309 5.612580 3.021900 3.326653 4.056543 37 H 2.446132 6.592939 8.083345 5.293961 6.157516 38 H 4.432942 8.168824 9.356845 7.229674 8.159551 39 H 6.777875 9.927578 11.056964 9.500630 10.452825 40 H 7.123312 8.913673 8.831020 9.050151 9.980681 41 H 4.919710 6.874133 6.560265 6.602128 7.520919 42 H 5.273515 6.506828 2.257973 3.352410 3.524454 43 H 4.701542 6.969021 3.831064 2.598248 2.702385 6 7 8 9 10 6 N 0.000000 7 N 2.252167 0.000000 8 N 2.186650 1.354645 0.000000 9 N 8.179789 6.620289 6.150425 0.000000 10 N 15.675318 14.237302 13.681894 7.618488 0.000000 11 C 1.354849 1.321005 2.090621 7.810227 15.408456 12 C 1.322811 2.200085 1.340435 7.192816 14.600897 13 C 3.609779 2.432693 1.452947 4.913501 12.373308 14 C 4.480026 2.870683 2.438153 3.779271 11.382428 15 C 4.920196 3.733279 3.284907 3.583786 10.937187 16 C 5.540563 4.214362 4.201179 3.987118 11.053336 17 C 6.129922 5.168335 5.137731 4.764597 11.237377 18 C 6.401256 5.841173 5.510298 5.019211 11.068043 19 C 5.660047 5.353050 4.748568 4.984209 11.299131 20 C 4.759440 4.262504 3.534948 4.476953 11.385021 21 C 5.776291 4.330842 3.759663 2.408743 9.954526 22 C 7.082722 5.393568 5.046728 1.301571 8.877423 23 C 9.192672 7.256217 7.183624 2.307075 7.767973 24 C 9.298494 7.566934 7.257402 1.377009 6.865712 25 C 10.624837 8.980263 8.586809 2.459437 5.389943 26 C 11.804053 10.040031 9.744985 3.737118 4.831753 27 C 13.037224 11.342109 10.982274 4.876707 3.509238 28 C 13.209741 11.690753 11.193879 5.074623 2.595205 29 C 12.175854 10.803576 10.209442 4.229432 3.510142 30 C 10.849853 9.430173 8.869374 2.845906 4.832852 31 C 14.567789 13.096799 12.564545 6.476512 1.159869 32 H 2.150799 2.100267 3.131316 8.560899 16.157616 33 H 2.150605 3.228112 2.128866 7.340342 14.523640 34 H 5.851993 4.199248 4.459641 4.091604 11.162832 35 H 7.436354 6.922619 6.593567 5.452738 10.782616 36 H 6.025195 4.877272 4.034291 2.572546 9.729376 37 H 10.053628 8.034613 8.076668 3.349953 7.730835 38 H 11.848677 9.954042 9.787916 4.091142 5.633081 39 H 13.947630 12.179434 11.880911 5.839061 3.491421 40 H 12.490687 11.277782 10.588496 4.862313 3.493120 41 H 10.072687 8.805421 8.150392 2.479532 5.649043 42 H 3.933692 3.307775 2.068832 4.963544 12.162941 43 H 4.155327 2.793123 2.085135 5.137890 12.490881 11 12 13 14 15 11 C 0.000000 12 C 2.092663 0.000000 13 C 3.481067 2.537083 0.000000 14 C 4.056004 3.614077 1.517783 0.000000 15 C 4.654847 4.120611 2.693074 1.573479 0.000000 16 C 5.038175 5.037445 3.893086 2.590238 1.478391 17 C 5.759767 5.733821 4.989414 3.827470 2.450418 18 C 6.331661 5.873788 5.309210 4.374399 2.812932 19 C 5.818007 4.965148 4.518236 3.898673 2.437183 20 C 4.878546 3.906461 3.186190 2.687681 1.468869 21 C 5.475389 4.790904 2.598837 1.468530 1.585099 22 C 6.609709 6.175648 3.886448 2.620481 2.680353 23 C 8.506551 8.407127 6.088699 4.793843 4.887823 24 C 8.795543 8.379664 6.047581 4.835641 4.717457 25 C 10.194083 9.650826 7.331269 6.190361 5.944778 26 C 11.282931 10.868206 8.495768 7.333906 7.184838 27 C 12.573551 12.061107 9.705410 8.585061 8.351780 28 C 12.879493 12.170494 9.899572 8.852738 8.472480 29 C 11.946567 11.104259 8.927271 7.939526 7.458278 30 C 10.582907 9.801017 7.599479 6.570234 6.128398 31 C 14.275232 13.507072 11.260943 10.247769 9.827313 32 H 1.080222 3.136796 4.463227 4.872365 5.422557 33 H 3.150749 1.079561 2.876239 4.063174 4.429501 34 H 5.114281 5.456696 4.160449 2.759038 2.218837 35 H 7.388874 6.923150 6.350475 5.378569 3.808662 36 H 5.948079 4.887849 2.756674 2.177049 2.211844 37 H 9.280629 9.331245 7.031294 5.734904 5.865356 38 H 11.217267 10.980702 8.581510 7.387984 7.381970 39 H 13.426788 12.996850 10.610766 9.476782 9.301065 40 H 12.369685 11.384680 9.321319 8.419793 7.838575 41 H 9.905305 8.995749 6.904414 5.948985 5.399721 42 H 4.146003 2.666483 1.086265 2.176918 2.909637 43 H 3.904387 3.175238 1.092908 2.120222 3.563529 16 17 18 19 20 16 C 0.000000 17 C 1.346652 0.000000 18 C 2.412668 1.447899 0.000000 19 C 2.777404 2.384528 1.351618 0.000000 20 C 2.440046 2.729345 2.348783 1.337110 0.000000 21 C 2.639436 3.736330 4.063117 3.647050 2.644788 22 C 3.099937 4.140132 4.651133 4.587273 3.859702 23 C 4.749018 5.598115 6.322307 6.625528 6.125569 24 C 4.816356 5.541005 5.958164 6.140102 5.726273 25 C 6.051694 6.590565 6.814273 7.020243 6.768560 26 C 7.167277 7.706684 8.040103 8.342178 8.096241 27 C 8.355364 8.782934 8.981293 9.285625 9.141813 28 C 8.586473 8.895759 8.866633 9.092121 9.055718 29 C 7.689944 7.958322 7.780403 7.903521 7.898084 30 C 6.382065 6.755493 6.678057 6.777938 6.667333 31 C 9.942737 10.175628 10.060962 10.290349 10.328295 32 H 5.565071 6.211089 6.909981 6.552793 5.720072 33 H 5.519499 6.128458 6.022435 4.935672 3.927275 34 H 1.082042 2.111934 3.397448 3.859322 3.429717 35 H 3.308401 2.183997 1.088598 2.160289 3.326851 36 H 3.478512 4.389710 4.380094 3.703765 2.710565 37 H 5.578374 6.372527 7.184038 7.592907 7.136256 38 H 7.267380 7.897223 8.411205 8.766387 8.440125 39 H 9.239982 9.677551 9.946995 10.301794 10.149783 40 H 8.149543 8.314494 7.949918 7.997613 8.087900 41 H 5.790886 6.124823 5.892737 5.867825 5.777435 42 H 4.306614 5.248780 5.273361 4.272659 2.967534 43 H 4.679045 5.877247 6.294616 5.553844 4.221433 21 22 23 24 25 21 C 0.000000 22 C 1.477217 0.000000 23 C 3.889279 2.423901 0.000000 24 C 3.612343 2.217216 1.367415 0.000000 25 C 4.864264 3.588745 2.539756 1.475920 0.000000 26 C 6.093681 4.721359 3.029045 2.508473 1.400524 27 C 7.279202 5.973950 4.410346 3.779688 2.421918 28 C 7.450843 6.309428 5.209884 4.270528 2.794738 29 C 6.491332 5.521347 4.950597 3.765263 2.421938 30 C 5.131743 4.136490 3.768436 2.486132 1.399973 31 C 8.829005 7.727454 6.621138 5.705849 4.230074 32 H 6.300761 7.323043 9.049686 9.458542 10.885547 33 H 5.007825 6.460109 8.795745 8.607177 9.783345 34 H 2.958770 3.073036 4.309342 4.679935 6.007710 35 H 4.901614 5.297840 6.721032 6.270107 6.935953 36 H 1.085128 2.129155 4.479519 3.911477 4.949055 37 H 4.931958 3.482944 1.080086 2.211126 2.943510 38 H 6.288576 4.840790 2.737955 2.738087 2.162528 39 H 8.220290 6.865580 5.071768 4.653484 3.404588 40 H 6.952175 6.157071 5.889967 4.632744 3.404698 41 H 4.482505 3.743045 4.034689 2.678467 2.147337 42 H 2.758343 4.153782 6.486902 6.217217 7.368748 43 H 3.079323 4.114852 6.092305 6.150183 7.437987 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408131 1.399724 0.000000 29 C 2.788008 2.425450 1.399089 0.000000 30 C 2.412979 2.787981 2.408065 1.386045 0.000000 31 C 3.720100 2.453978 1.435336 2.454437 3.720808 32 H 11.916813 13.233455 13.607446 12.724208 11.350960 33 H 11.054320 12.178767 12.173414 11.038267 9.790370 34 H 6.978915 8.239971 8.644979 7.892817 6.566281 35 H 8.115270 8.935516 8.728639 7.652149 6.682428 36 H 6.252246 7.321420 7.322268 6.251600 4.964208 37 H 2.923185 4.253367 5.283253 5.303828 4.304287 38 H 1.084307 2.131242 3.384739 3.872154 3.401770 39 H 2.146871 1.083943 2.157155 3.407329 3.871908 40 H 3.872061 3.407474 2.156563 1.084059 2.147581 41 H 3.392343 3.871269 3.392531 2.144843 1.083324 42 H 8.610639 9.731572 9.776925 8.708659 7.441612 43 H 8.506151 9.732160 10.013830 9.130655 7.814670 31 32 33 34 35 31 C 0.000000 32 H 15.015950 0.000000 33 H 13.462099 4.166288 0.000000 34 H 10.032655 5.508583 6.080816 0.000000 35 H 9.833026 7.931983 7.018340 4.190829 0.000000 36 H 8.640088 6.871129 4.871144 3.968230 5.152919 37 H 6.623097 9.745341 9.773907 5.012578 7.523113 38 H 4.583197 11.782320 11.260467 6.919321 8.556595 39 H 2.675308 14.049691 13.150992 9.044157 9.888539 40 H 2.676166 13.188669 11.224745 8.475802 7.744474 41 H 4.596527 10.717828 8.918614 6.129839 5.928046 42 H 11.084915 5.195145 2.573226 4.783075 6.261057 43 H 11.377286 4.811188 3.529858 4.756749 7.320704 36 37 38 39 40 36 H 0.000000 37 H 5.551777 0.000000 38 H 6.590241 2.280102 0.000000 39 H 8.311045 4.707121 2.454275 0.000000 40 H 6.582357 6.321493 4.956177 4.302434 0.000000 41 H 4.185638 4.775814 4.295743 4.955199 2.475998 42 H 2.492359 7.493158 8.823839 10.686761 8.987091 43 H 3.221974 6.970020 8.510242 10.583705 9.587273 41 42 43 41 H 0.000000 42 H 6.647866 0.000000 43 H 7.215504 1.776444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252936 0.0642913 0.0619199 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09463 -24.85598 -24.84480 -19.30602 -14.56208 Alpha occ. eigenvalues -- -14.49982 -14.46939 -14.46377 -14.45900 -10.41599 Alpha occ. eigenvalues -- -10.41035 -10.39801 -10.39094 -10.38174 -10.37201 Alpha occ. eigenvalues -- -10.36350 -10.36320 -10.36096 -10.35399 -10.35383 Alpha occ. eigenvalues -- -10.35327 -10.34369 -10.33991 -10.33881 -10.33108 Alpha occ. eigenvalues -- -10.33018 -10.32827 -10.32325 -10.31912 -10.28954 Alpha occ. eigenvalues -- -8.11331 -6.06249 -6.05867 -6.05564 -1.34212 Alpha occ. eigenvalues -- -1.33375 -1.20761 -1.17618 -1.08888 -1.02596 Alpha occ. eigenvalues -- -1.01860 -1.01101 -0.98467 -0.96415 -0.95122 Alpha occ. eigenvalues -- -0.91548 -0.90967 -0.86953 -0.86538 -0.85870 Alpha occ. eigenvalues -- -0.85198 -0.82070 -0.76155 -0.74647 -0.74048 Alpha occ. eigenvalues -- -0.72396 -0.72158 -0.71727 -0.70619 -0.67815 Alpha occ. eigenvalues -- -0.66463 -0.65606 -0.65358 -0.64422 -0.63114 Alpha occ. eigenvalues -- -0.62883 -0.61212 -0.60434 -0.58709 -0.58309 Alpha occ. eigenvalues -- -0.57523 -0.56722 -0.56100 -0.55697 -0.55331 Alpha occ. eigenvalues -- -0.54267 -0.53574 -0.53273 -0.52661 -0.52588 Alpha occ. eigenvalues -- -0.52333 -0.51125 -0.50581 -0.49848 -0.49607 Alpha occ. eigenvalues -- -0.49117 -0.47700 -0.46865 -0.46711 -0.46300 Alpha occ. eigenvalues -- -0.45672 -0.45310 -0.44466 -0.44219 -0.42266 Alpha occ. eigenvalues -- -0.41712 -0.41148 -0.38756 -0.38199 -0.38084 Alpha occ. eigenvalues -- -0.37590 -0.36893 -0.36358 -0.35457 -0.35034 Alpha occ. eigenvalues -- -0.32895 -0.30909 -0.29085 Alpha virt. eigenvalues -- -0.03633 -0.00190 0.03370 0.05196 0.06464 Alpha virt. eigenvalues -- 0.08142 0.09614 0.10568 0.10820 0.11495 Alpha virt. eigenvalues -- 0.13387 0.15093 0.16501 0.17428 0.18108 Alpha virt. eigenvalues -- 0.18422 0.19452 0.20272 0.20855 0.21356 Alpha virt. eigenvalues -- 0.21819 0.22653 0.23096 0.24009 0.24134 Alpha virt. eigenvalues -- 0.24457 0.25211 0.25900 0.26182 0.27135 Alpha virt. eigenvalues -- 0.27499 0.27927 0.28269 0.29001 0.31013 Alpha virt. eigenvalues -- 0.31150 0.32105 0.32373 0.32732 0.33236 Alpha virt. eigenvalues -- 0.34822 0.35447 0.37160 0.37639 0.38136 Alpha virt. eigenvalues -- 0.40003 0.40449 0.40761 0.42383 0.43204 Alpha virt. eigenvalues -- 0.43449 0.44704 0.45898 0.47182 0.47666 Alpha virt. eigenvalues -- 0.48304 0.49942 0.51158 0.52929 0.54164 Alpha virt. eigenvalues -- 0.55094 0.56069 0.57309 0.57675 0.57797 Alpha virt. eigenvalues -- 0.58680 0.59228 0.59624 0.60350 0.60986 Alpha virt. eigenvalues -- 0.61700 0.61947 0.62147 0.62803 0.62931 Alpha virt. eigenvalues -- 0.63490 0.63763 0.64076 0.65030 0.65491 Alpha virt. eigenvalues -- 0.66084 0.66314 0.66771 0.67239 0.67555 Alpha virt. eigenvalues -- 0.68077 0.68373 0.68512 0.69878 0.70464 Alpha virt. eigenvalues -- 0.71078 0.71198 0.72562 0.72937 0.73240 Alpha virt. eigenvalues -- 0.73447 0.73856 0.74395 0.74762 0.75750 Alpha virt. eigenvalues -- 0.76024 0.76931 0.77623 0.78640 0.79244 Alpha virt. eigenvalues -- 0.80090 0.80422 0.81898 0.82304 0.83800 Alpha virt. eigenvalues -- 0.84145 0.84623 0.85713 0.86253 0.86538 Alpha virt. eigenvalues -- 0.86744 0.87546 0.87738 0.87931 0.89482 Alpha virt. eigenvalues -- 0.90218 0.90892 0.91006 0.91332 0.92057 Alpha virt. eigenvalues -- 0.92452 0.92803 0.93223 0.93970 0.94247 Alpha virt. eigenvalues -- 0.94604 0.95098 0.95772 0.96427 0.97165 Alpha virt. eigenvalues -- 0.97586 0.98748 0.99476 0.99845 1.00815 Alpha virt. eigenvalues -- 1.01145 1.02079 1.02890 1.03987 1.04982 Alpha virt. eigenvalues -- 1.06329 1.07036 1.07780 1.08244 1.08837 Alpha virt. eigenvalues -- 1.09841 1.11023 1.11450 1.12085 1.13026 Alpha virt. eigenvalues -- 1.15682 1.18065 1.18877 1.19070 1.19351 Alpha virt. eigenvalues -- 1.21642 1.22803 1.23286 1.25101 1.26252 Alpha virt. eigenvalues -- 1.27572 1.27837 1.28509 1.29199 1.30342 Alpha virt. eigenvalues -- 1.31158 1.31674 1.33270 1.33396 1.35541 Alpha virt. eigenvalues -- 1.36854 1.37654 1.39130 1.39660 1.40174 Alpha virt. eigenvalues -- 1.41559 1.42539 1.42654 1.43274 1.44272 Alpha virt. eigenvalues -- 1.45092 1.45309 1.45912 1.46010 1.47679 Alpha virt. eigenvalues -- 1.48243 1.49291 1.49646 1.50402 1.50955 Alpha virt. eigenvalues -- 1.51332 1.53185 1.53540 1.55165 1.56438 Alpha virt. eigenvalues -- 1.57119 1.57691 1.59342 1.59708 1.59997 Alpha virt. eigenvalues -- 1.60124 1.60987 1.61174 1.62361 1.64514 Alpha virt. eigenvalues -- 1.66257 1.69311 1.70998 1.73102 1.73545 Alpha virt. eigenvalues -- 1.73886 1.74972 1.76643 1.79433 1.80201 Alpha virt. eigenvalues -- 1.80578 1.81762 1.83274 1.83585 1.85201 Alpha virt. eigenvalues -- 1.85778 1.86859 1.88018 1.88447 1.88806 Alpha virt. eigenvalues -- 1.89207 1.90161 1.91066 1.91240 1.93378 Alpha virt. eigenvalues -- 1.94731 1.95154 1.95862 1.96434 1.97859 Alpha virt. eigenvalues -- 1.98190 1.99771 1.99816 2.00696 2.01092 Alpha virt. eigenvalues -- 2.01902 2.02277 2.02677 2.03781 2.04811 Alpha virt. eigenvalues -- 2.05006 2.05386 2.06047 2.06804 2.07885 Alpha virt. eigenvalues -- 2.08510 2.09043 2.09709 2.10515 2.11637 Alpha virt. eigenvalues -- 2.12499 2.14272 2.14784 2.15227 2.16615 Alpha virt. eigenvalues -- 2.18052 2.18778 2.19424 2.20118 2.20489 Alpha virt. eigenvalues -- 2.22044 2.23261 2.23986 2.25853 2.26289 Alpha virt. eigenvalues -- 2.28050 2.28059 2.29509 2.30869 2.32254 Alpha virt. eigenvalues -- 2.33692 2.34685 2.35612 2.36159 2.36487 Alpha virt. eigenvalues -- 2.36995 2.38163 2.38573 2.38810 2.40721 Alpha virt. eigenvalues -- 2.41876 2.43971 2.44283 2.45413 2.46537 Alpha virt. eigenvalues -- 2.47175 2.47783 2.48587 2.49157 2.49759 Alpha virt. eigenvalues -- 2.50696 2.52457 2.53248 2.53708 2.55309 Alpha virt. eigenvalues -- 2.55808 2.56520 2.57116 2.57785 2.58031 Alpha virt. eigenvalues -- 2.58809 2.61249 2.61667 2.62082 2.64479 Alpha virt. eigenvalues -- 2.65179 2.65960 2.66453 2.67415 2.67524 Alpha virt. eigenvalues -- 2.68164 2.69053 2.70221 2.70550 2.70773 Alpha virt. eigenvalues -- 2.72016 2.72702 2.73133 2.74921 2.75549 Alpha virt. eigenvalues -- 2.75824 2.77118 2.78202 2.78618 2.81632 Alpha virt. eigenvalues -- 2.82148 2.83829 2.84943 2.85693 2.87212 Alpha virt. eigenvalues -- 2.88578 2.91108 2.91642 2.91847 2.93624 Alpha virt. eigenvalues -- 2.94377 2.95430 2.97784 2.98413 3.01027 Alpha virt. eigenvalues -- 3.03181 3.05005 3.05690 3.10475 3.12534 Alpha virt. eigenvalues -- 3.13425 3.13723 3.14215 3.17294 3.18290 Alpha virt. eigenvalues -- 3.20520 3.24197 3.26383 3.27373 3.27963 Alpha virt. eigenvalues -- 3.34137 3.34854 3.35163 3.38802 3.45118 Alpha virt. eigenvalues -- 3.48213 3.49429 3.51346 3.54083 3.56069 Alpha virt. eigenvalues -- 3.58377 3.60641 3.61527 3.65263 3.68777 Alpha virt. eigenvalues -- 3.85943 3.92723 4.04707 4.09996 4.13237 Alpha virt. eigenvalues -- 4.14449 4.16046 4.20034 4.21453 4.23834 Alpha virt. eigenvalues -- 4.24058 4.25473 4.27491 4.30776 4.36032 Alpha virt. eigenvalues -- 4.39106 4.44544 4.45970 4.48379 4.50939 Alpha virt. eigenvalues -- 4.51288 4.52547 4.54970 4.63221 4.72351 Alpha virt. eigenvalues -- 4.77906 4.80134 4.86479 4.99674 5.20908 Alpha virt. eigenvalues -- 5.52321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.297048 -0.000008 0.000000 0.010897 -0.000211 0.000000 2 F -0.000008 9.096378 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.107712 0.000012 0.000007 -0.000076 4 O 0.010897 -0.000000 0.000012 8.164175 0.290364 -0.000017 5 H -0.000211 0.000000 0.000007 0.290364 0.320334 0.000281 6 N 0.000000 0.000000 -0.000076 -0.000017 0.000281 6.735306 7 N 0.000018 -0.000000 -0.000028 -0.022334 0.058222 -0.065515 8 N -0.000007 0.000000 -0.003827 -0.003493 -0.006345 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-0.000150 -0.000144 -0.009550 0.000000 25 C -0.004967 -0.033486 0.002216 0.002413 -0.038678 0.000000 26 C 0.002353 0.376436 -0.025372 0.000444 0.003968 -0.000000 27 C 0.000089 -0.029668 0.381438 0.003418 0.000434 -0.000000 28 C 0.000000 0.003037 -0.037666 -0.038460 0.003201 0.000000 29 C 0.000002 0.000482 0.003355 0.382047 -0.031947 -0.000000 30 C -0.000189 0.004068 0.000497 -0.025534 0.380038 -0.000000 31 C 0.000000 -0.000186 -0.004083 -0.004210 -0.000172 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 0.001021 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 0.000053 0.001334 37 H 0.460040 0.001829 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001829 0.530807 -0.003687 0.000013 -0.000117 0.000000 39 H -0.000001 -0.003687 0.509215 -0.000116 0.000013 0.000000 40 H 0.000000 0.000013 -0.000116 0.510224 -0.003689 0.000000 41 H -0.000008 -0.000117 0.000013 -0.003689 0.517253 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.489541 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018425 43 1 S 0.000054 2 F -0.000000 3 F 0.000284 4 O 0.000101 5 H 0.000109 6 N -0.000133 7 N 0.000245 8 N -0.040687 9 N -0.000002 10 N 0.000000 11 C 0.000108 12 C 0.000903 13 C 0.388777 14 C -0.041170 15 C 0.005000 16 C -0.000071 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000079 21 C -0.003656 22 C -0.000052 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 -0.000007 34 H -0.000007 35 H -0.000000 36 H 0.000509 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018425 43 H 0.504856 Mulliken charges: 1 1 S 0.325834 2 F -0.300585 3 F -0.288078 4 O -0.570237 5 H 0.366273 6 N -0.512225 7 N -0.334629 8 N -0.263106 9 N -0.490126 10 N -0.513305 11 C 0.210894 12 C 0.272238 13 C -0.111485 14 C 0.317173 15 C -0.142233 16 C -0.144495 17 C 0.337087 18 C -0.177872 19 C -0.164388 20 C 0.348442 21 C -0.164054 22 C 0.093391 23 C -0.389897 24 C 0.255744 25 C 0.070104 26 C -0.159471 27 C -0.120915 28 C 0.044931 29 C -0.116072 30 C -0.149335 31 C 0.265923 32 H 0.180215 33 H 0.203706 34 H 0.176862 35 H 0.172205 36 H 0.211476 37 H 0.202066 38 H 0.155256 39 H 0.173817 40 H 0.173087 41 H 0.163178 42 H 0.189422 43 H 0.203185 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.325834 2 F -0.300585 3 F -0.288078 4 O -0.203964 6 N -0.512225 7 N -0.334629 8 N -0.263106 9 N -0.490126 10 N -0.513305 11 C 0.391109 12 C 0.475944 13 C 0.281122 14 C 0.317173 15 C -0.142233 16 C 0.032367 17 C 0.337087 18 C -0.005666 19 C -0.164388 20 C 0.348442 21 C 0.047422 22 C 0.093391 23 C -0.187831 24 C 0.255744 25 C 0.070104 26 C -0.004216 27 C 0.052902 28 C 0.044931 29 C 0.057014 30 C 0.013843 31 C 0.265923 Electronic spatial extent (au): = 100018.4306 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6827 Y= -5.5965 Z= -2.7334 Tot= 7.2357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -154.5041 YY= -258.4611 ZZ= -292.3332 XY= 27.1141 XZ= 35.8828 YZ= -74.2886 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 80.5954 YY= -23.3616 ZZ= -57.2337 XY= 27.1141 XZ= 35.8828 YZ= -74.2886 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -928.4691 YYY= -4955.1847 ZZZ= -6205.2624 XYY= -172.0732 XXY= -1158.6524 XXZ= -1065.7844 XZZ= -80.0255 YZZ= -2954.3086 YYZ= -2165.4267 XYZ= 316.5241 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7222.0107 YYYY= -73171.2313 ZZZZ= -115255.9496 XXXY= -6592.1416 XXXZ= -3709.1443 YYYX= -6712.9485 YYYZ= -38239.4105 ZZZX= -1608.6727 ZZZY= -58304.2680 XXYY= -10427.9163 XXZZ= -12137.0667 YYZZ= -39506.3317 XXYZ= -8089.3863 YYXZ= 1108.2836 ZZXY= 175.7809 N-N= 2.863280288074D+03 E-N=-9.832512853702D+03 KE= 1.741407212594D+03 Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Mar 31 13:31:57 2023. Job cpu time: 1 days 19 hours 13 minutes 39.6 seconds. Elapsed time: 0 days 10 hours 49 minutes 11.9 seconds. File lengths (MBytes): RWF= 350 Int= 0 D2E= 0 Chk= 26 Scr= 1